Tüm Notlar

UK ChemCAD Seminar - November 2000
PROCESS MODELLING AND CONTROL
OF
BATCH REACTORS IN THE FINE CHEMICALS INDUSTRY
by
John E. Edwards
jee@pidesign.co.uk
Download available from www.pidesign.co.uk
P & I Design Ltd MNL029 05/01

2 Reed Street, Thornaby, UK, TS17 7AF Page 1 of 23
Tel: 00 44 (1642) 617444
Fax: 00 44 (1642) 616447
www.pidesign.co.uk
Process Modelling and Control of
Batch Reactors in the Fine Chemicals Industry
Contents
1.0 Introduction
2.0 Process Characteristics

2.1 Reaction Chemistry
2.2 Process Engineering Constraints
3.0 Control Configurations

3.1 Direct Jacket Heat/Cool
3.2 Direct Jacket Cool/Indirect Heat
3.3 Indirect Jacket Heat/Cool
3.4 Instrumentation and Control
4.0 Performance Predictions
Appendices
I Summary of Heat Transfer in Glass Lined Reactors

(Acknowledgements to Pfaudler Reactor Systems)
II Control Valve Characteristic Selection
III Control Loop Tuning
IV ChemCAD User Guidance Notes
Figures
1. Reactor Control Systems

2. Indirect Jacket Heating Model
3. Indirect Jacket Cooling Model
4. Condenser Control System
5. Condenser Control System Model
6. Control Valve Characteristics
7. Controller & Control Valve Action (ChemCAD)
8. Reactor Thermal Rating Spreadsheet
9. Batch Reactor Plot Options
Graphs
1. 1600L Hastelloy Reactor Heat Up

2. 1600L Reactor Boil Up/Emissions
3. 1600L Hastelloy Reactor Cool Down
4. Condenser Model Controller Tuning Tu
5. Condenser Model Controller Tuning
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References
1. F.G. Shinskey, “Process Control Systems”, McGraw-Hill, 1967.

2. J. Wilday and J. Etchells, “Workbook for Chemical Reactor Relief System Sizing”,
HSE Contract Research Report 136/1998.
3. Foxboro Technical Information, 31-10K, August 1975.
4. J.G. Ziegler and N.B. Nichols, “Optimum Settings for Automatic Controllers”, Transactions
of the American Society of Mechanical Engineers, Volume 42, pages 759-768, 1942.
5. J.E.Edwards, “Relief and Blowdown in Batch Processes”, European ChemCAD Symposium
1999 (Available as download www.pidesign.co.uk).
6. P & I Design, Batch Reactor Thermal Rating XLBREAC, Version 4.1.
7. F. Bondy and S. Lippa, “Heat Transfer in Agitated Vessels” Chemical Engineer, 1983.
8. Silver, Gas Cooling with Aqueous Condensation, Transations I.Chem.E Vol.25, p30, 1974.
9. Bell and Khaly – Approximate Method for Multi-Component Consideration, AI.Chem.E
Symposium Series, Vol 69, 131, p72, 1972.
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1.0 INTRODUCTION
Batch reactors are used extensively for the manufacture of small volume high value added
products increasingly in production facilities intended for multipurpose use.
To achieve stable and reproducible operational conditions is increasingly of importance to

achieve the required product purity, optimum yields and cycle times to satisfy the relevant
regulatory authorities and commercial requirements.
Operators are also required to notify the appropriate Environment Agency of the peak and
total emissions to the environment from their processes.
Batch processes are inherently transient in nature and the process engineer is being called
upon to demonstrate dynamically the adequacy of the equipment design in this increasingly
regulatory environment.
This paper reviews the basic techniques for process modelling and control of batch reaction
systems under steady state and dynamic conditions.
The main aspects considered are:-
• Heat up and cool down performances.

• Sensitivity analysis for reactor parameters.
• Boil up rate predictions.
• Thermal stability under exothermic conditions.
• Control system design and loop tuning parameters.
• Condenser rating.
• Process emission predictions.
A further important consideration in the design and safe operation of batch reaction systems
is the design of the emergency pressure relief and blowdown facilities which is beyond the
scope of this paper. However, this topic is covered extensively elsewhere.(2) (5)
Several process modelling packages are available for the study of steady state conditions and
the behaviour of batch processes. This paper is based on the Chemstations range of
integrated packages which are linked to a considerable component physical property
database complete with extensive thermodynamic options to allow a detailed study and
understanding of all aspects of batch processing.
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2.0 PROCESS CHARACTERISTICS
Endothermic reactions exhibit a marked degree of self regulation in regards to thermal

stability and do not require further consideration.
Exothermic reactions require a detailed understanding of the reaction kinetics to provide

reaction rate and heat of reaction which should be determined by screening tests using the
appropriate calorimeter.(2)
The heat removal requirement depends on the type of reaction. Vapour pressure systems
with reaction at the reflux temperature are referred to as a tempered reaction system due to
heat removal by latent heat reducing the heat removal requirement for the jacket/coil cooling
system.
Gassy systems generate a permanent gas and require total heat evolved to be absorbed by the
jacket/coil cooling system.
Hybrid systems are a combination of the previous two reaction types and can result in a
significant emission of volatile organic compounds (VOC) from the overhead condensing
system due to inerts.
The reaction rate (1) depends on the reaction order where a first order reaction conversion
varies with time and a second order reaction conversion varies with square of the reactant
concentrations. First order reactions have the highest rate where the conversion is least
i.e. at time zero.
The reaction rate can be limited by adding the reactant continuously at a controlled rate to
ensure heat of reaction rate does not exceed the heat removal capability of the system.
Some reactions are carried out with all the reactants charged i.e. “all on board”. Their
reactions are frequently carried out at total reflux which enhances the system heat removal
capability.
Predicting the physical properties of the reaction mix during various steps in the process due
to composition and temperature changes can have a significant effect on the reactor
performance. ChemCAD includes an extensive component database with facilities for User
added components which in conjunction with CCReacs provides a powerful modelling tool
for predicting homogeneous reaction mixtures essential for thermal and emergency relief
design.
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2.2 Process Engineering Constraints
2.2.1 Thermal
An inherent characteristic of stirred batch reactors with coils or external jackets is the
thermal lags associated with the heat capacities of the reactor, reaction mix, jacket contents
and jacket service system and the dead time of the circulation system. Typically glass lined
reactors vary in weight from 475 kg (100L) to 12200 kg (12500L) with equivalent jacket
volumes of 46L and 1200L. The lags associated with the jacket services using thermal fluids
are minimised by using forced circulation and plate heat exchangers for fast response. A
reactor thermal rating spreadsheet is available as a design aid to establish overall plant utility
requirements (6) for typical systems (refer Figure 8).
The thermal conductivity of the reactor material of construction has a significant effect on
wall temperatures, as demonstrated in Section 4, which can limit cycle times. Extreme
temperature differences can result in product quality problems on certain processes.
Refer to Appendix I for a review of the heat transfer theory which is further covered in the
literature.(7) However, for poorly designed jacket services the jacket side film coefficient
will become controlling if turbulent conditions are not established. The use of forced
circulation and jacket inlet mixing nozzles on thermal fluid systems is essential.
The heat removal capability of the service system is a function of the resistances to heat
transfer, the temperature difference between reaction temperature and jacket/coil side
temperature and heat transfer area. A thermal runaway (increasing reaction temperature
increases rate of reaction) will occur if the heat cannot be removed fast enough, e.g.
reduction in heat transfer area due to reduction in reactor contents.
It may not always be possible to design for stability where enough heat transfer area is
provided for the design temperature difference. However, stability will be assured if heat is
removed by boiling one or more of the components since this tends to make the system
isothermal.
The natural period of batch reactors can vary between 15 and 60 minutes (Refer Appendix
III) and will increase on approach to instability making control more difficult.
There is extensive literature available on agitation systems with some manufacturer’s having
proprietary arrangements. The Seider Tate correlation (Appendix I) is used to predict reactor
inside film coefficients based on agitation system constants determined empirically.
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2.2.2 Overheads
When processing flammable solvents it is standard practice to eliminate explosive mixtures

by establishing and maintaining an inert atmosphere in the reactor. Inerting systems can be
based on pressure balance or continuous flow. However, when carrying out reactions at
reflux the inert flow should be reduced/eliminated to minimise volatile organic compounds
(VOCs) emission to the environment. Some reactions involve the evolution of non
condensable compounds which will become saturated with VOCs in proportion to the
component vapour pressures at the condenser exit temperature and pressure.
The presence of non condensables in the condenser results in a significant increase in the
thermal resistance which can result in up to half the heat transfer area being required for the
last zone alone.
ChemCAD Therm uses a method based on Silver (8) and Bell & Khaly (9) to account for non
condensables with wet film and dry film condensing options.
Adopting holistic methods for condenser sizing, e.g. condenser area equal to reactor heat
transfer area, can result in significant undersizing when applied to multipurpose plant
operations.
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3.0 CONTROL CONFIGURATIONS
3.1 Direct Jacket Heat / Cool (Scheme 1)
These systems involve the connection of the appropriate supply and return services directly
to the reactor jacket/coils. Systems are in use providing operating ranges from –20°C to
180°C with ethylene/glycol mixes, water and steam as services. Ethylene glycol mixes
should not be used above their boiling point.
There are many arrangements in use from total manual control to full automatic control
involving forced circulation with steam/water mixing facilities. Ciba Geigy and Wiegand
developed a steam jet heater providing a wide range of heating duties with a single phase in
the operating range 5°C to 180°C. This arrangement requires careful design in relation to air
removal/expansion/pressurisation facilities and service returns from high operating
temperatures require special automatic blowdown facilities.
These systems provide excellent thermal response due to the elimination of heat transfer lags
associated with heat exchangers. However, to provide combined heating/cooling facilities,
with the exception of the Wiegand system, requires involved automatic valve sequencing
and jacket/coil blowdown routines when changing services resulting in discontinuous
control which can cause serious operational problems when handling exothermic reactions.
Operational problems associated with these systems include cross contamination of services,
corrosion and the need for complex control routines when changing services from heat to
cool involving time lags. These systems are not always cheaper than other alternatives.
It is now considered standard practice to use single fluid systems based on heat transfer
fluids with external heat exchangers.
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3.2 Direct Jacket Cool/Indirect Heat (Scheme 2)
This system is based on the use of a single appropriate heat transfer fluid for the desired
operating range, typically –20°C to 180°C.
The coolant is directly injected into the reactor jacket/coil circulating loop and a heat
exchanger with steam is provided for heating. Changeover between heating and cooling
modes is seamless using control valves in split range.
Thermal response on cool is excellent due to direct injection and the use of a three way
valve on the heat exchanger minimises thermal lags on heating.
Adopting a three way valve allows the steam to be applied continuously to the heat
exchanger shell at full pressure which eliminates problems associated with condensate
lift/return, prevents freezing when operating below 0°C and provides excellent linear control
characteristics.
These systems require careful consideration to ensure thermal expansion is allowed

throughout the loop.
Equipment in common use include sealless pumps and gasket free fully welded plate and
shell heat exchangers.
On initial commissioning these systems have to be thoroughly dried out to prevent

operational problems and equipment damage. Water breakthrough due to contamination or
equipment failure will result in considerable downtime.
The key design parameters to be determined are circulation rate and heat exchanger sizing.
The circulation rate is set depending on the number of mixing nozzles to be supplied and
achieving the recommended nozzle pressure drop. The heat transfer fluid is on the plate side
of the shell and plate heat exchanger, which provides a high film coefficient.
The heat transfer area is selected based on a reasonable LMTD at approach to service supply
temperature and is sized to ensure that reactor heat transfer is limiting.
ChemCAD modelling of the system establishes the thermal response of the system selected.
3.3 Indirect Jacket Heat/Cool (Scheme 3)
The key features of this system are as for the previous Scheme 2. However, the use of an
additional heat exchanger for cooling allows the selection of a less expensive fluid for the
cooling service which may provide cost benefits with a centralised refrigeration facility
involving the use of significant volumes of heat transfer fluid.
This system also allows for segregation of the reactor service system from other reactors
which enables rapid identification of water breakthrough problems on a facility with several
reactors.
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3.4 Instrumentation and Control
Control systems for Schemes 2 and 3 only are considered.
The conventional control system uses cascade control with reactor contents temperature
(master/primary) being cascaded to jacket/coil inlet/outlet temperature (slave/secondary).
This system provides the following benefits:-
1. Disturbances in the jacket/coil loop are corrected by the secondary controller before they
can influence the primary controller. However, the secondary loop thermal time constant
must be less than the primary loop thermal time constant, which is in fact the case (refer
Appendix III).
2. Primary loop speed of response is enhanced due to reduction in phase lag.
3. Secondary loop gain variations are overcome within its own loop.
The secondary controller is ideally a Proportional only controller as Integral Action Time
will slow the respons e. A proportional band of < 25% is typical. However, when carrying
out boil up control it is desired to set a temperature difference between jacket/coil and
reactor contents by controlling jacket/coil inlet temperature. In this mode Integral Action is
required to eliminate offset.
The primary controller is Proportional + Integral + Derivative and presents special problems
for initial loop tuning and operation. Refer to Appendix III for a detailed discussion.
Temperature measurement is invariably by resistance sensor in conjunction with Smart

transmitters which allows considerable flexibility when setting ranges. There is hardly any
thermal lag associated with the sensor, however, there can be significant thermal lags
associated with the thermowell if incorrectly designed or installed which can lead to an
uncontrollable system. Designs are available which ensure fast response and should be
adopted.
Control valve actuators are pneumatic with positioners fitted. The calibration for split range
operation of the valves should be achieved at the positioners, not with scaled multiple
controller outputs, to ensure loop integrity is maintained. Control valve characteristic used is
normally equal % though situations may arise where a linear characteristic provides better
control. Refer to Appendix II for further discussions.
ChemCAD provides the facilities to carry out extensive modelling of the control loop
responses for all operational modes and establishes the system stability characteristics.
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4.0 Performance Prediction
Reactor performance predictions are shown in the Attachments. The model used is
essentially Scheme 3 (Figures 2, 3) with external heat exchangers.
The reactor studied was a 1600L Hastelloy C Reactor with a single jacket and reactor
contents were based on 1000 kg toluene.
The heat transfer fluid selected was Dowtherm J with flowrates as indicated in Figure 3.
Figure 9 indicates the Plot Options available with ChemCAD Reacs.
The external heat exchangers UA are as indicated in Figures 2 and 3 and are based on
Vahterus plate and shell type units.
The Graphs 1 – 5 demonstrate that a wide range of performance characteristics can be

studied including:-
• Heat up and cool down rates (Graphs 1, 3).

• Heat transfer rates (Graphs 1, 3).
• Heat transfer coefficients (Graphs 1, 3).
• Boil up rates (Graph 2).
• Condenser emission rates (Graph 2).
• Reactor stability under exothermic conditions (Graph 3).
• Control system tuning (Graphs 4, 5).
Graphs 4 and 5 demonstrate the use of the Ziegler Nichols tuning method for the Condenser
Model (Figures 4 and 5) as discussed in Appendix III.
CCReacs allows detailed Sensitivity analyses to be performed.
• Optimum heat exchanger sizing.

• Jacket temperature and heat up/cool down rates.
• Jacket temperature and boil up rates.
• VOC emission and inert flow rate.
• Condenser performance criteria.
• Heat removal capability and exotherm stability.
• Optimisation of control system parameters.
The possibilities available are extensive and depend very much on the initiative of the user
and the particular problem being studied.
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Appendix I
Acknowledgements to Pfaudler Reactor Systems for permission to reproduce this information
Summary of Heat Transfer in Glass Lined Reactors
Inside film coefficient h i
For a three bladed impellor agitator the inside film coefficient hi is predicted by
0 . 14
 µ bulk 
Nu = 0.33 * (Re ) 0 . 67
(Pr ) 0 . 33  
µ 
 wall 
D
Where Nu = Nusselt Number = hi
k
Inside film coefficient hi Btu/ft 2 h°F
Inside reactor diameter D ft
Thermal conductivity of process fluid k Btu/ft 2 h°F/ft
ρn d 2
Re = Reynolds Number =
µ
Impellor rotation rate (normal 90 rpm) n rpm
Impellor diameter d ft
Process fluid density ρ consistent units
Process fluid viscosity µ consistent units
C pµ
Pr = Prandtl Number =
k
Process fluid specific heat Cp consistent units
µ bulk
Normally the viscosity ratio term is unity and can therefore be ignored.
µ wall
Glass wall
kg
For heat transfer through glass linings use
Lg
Where kg = thermal conductivity of glass = 6.9 Btu/ft2 h°F/in
Lg = glass thickness (in)
Glass thickness can very between 1 mm and 2 mm. Use 1.5mm(0.06in) thick as a good average.
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Metal wall
Physical properties of common reactor materials are as follows
Density(kg/m3 ) Specific Heat(kJ/kgK) Thermal Conductivity(w/mK)

Hastelloy C 8690 0.423 11.1
Stainless steel 8000 0.5 16.2
Carbon steel 8000 0.4 52(360 Btu/ft2 h°F/in)
Lm=metal wall thickness (in)
Overall conductivity (k o) for a glass lined vessel is given by (CCReacs allows only one value)
L m+ L g
ko =
Lg k g + Lm k m
Outside film coefficient h o
For steam on the jacket side take an outside film coefficient of 8517 w/m2 K (1500 Btu/ft2 h°F)
For water or other fluid on the jacket side, use the Pfaudler equations or consult the circulating
nozzle leaflets.
Fouling coefficients
Fouling on inner vessel - allow 5678 w/m2 K (1000 Btu/ ft2 h°F) ffi
2 2
Fouling on jacket side - allow 5678 w/m K (1000 Btu/ ft h°F) ffo
or substitute known values.
Overall heat transfer coefficient U
1 1 1 1 1 1 1
=+ + + + + +
U hi ff i k g L g k m Lm ho ff o
Rate of Heat Flow Q = UA∆T Btu/h
Where U = overall heat transfer coefficient Btu/ ft2 h°F

A = heat transfer area ft2
∆T = log mean temperature difference 0
F
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Heat transfer process side
Seider Tate correlation
Nu = C Re0.667 Pr p (ç p / ç w)q
D nd 2 Cpì
Nu = hi Re = Pr =
k ì k
C,p,q = constants for Agitator
Nu = Nusselt number
Re = Reynolds number
Pr = Prandtl number
D = Vessel internal diameter
d = Agitator diameter
n = RPM of agitator
ηp = process side dynamic viscosity
ηw = process side wall viscosity
k = process side thermal conductivity
hi = heat transfer coefficient, product side
Cp = process fluid specific heat
Agitator Constants
AGITATOR TYPE C p q RANGE
IMPELLER 0.33 1/3 0.14 2×104 < Re < 2×106

ONE PIECE
ANCHOR 0.55 1/4 0.14 5×103 < Re < 4×104
TURBINE (6 BLADES) 0.44 1/3 0.24 200 < Re < 1× 103
LOOP 0.36 1/3 0.14 300 < Re < 4×104
CBT – TURBINE 0.48 1/3 0.14 2×104 < Re < 2×106

CYRO LOCK
FBT – TURBINE 0.69 1/3 0.14 400 < Re < 3×105
PBT – TURBINE 0.62 1/3 0.14 300 < Re < 3×105
TURBOFOIL 0.55 1/3 0.14 1×103 < Re < 1× 106
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Typical overall heat transfer coefficients U for steam heating
XL RA60 RA60 RA84 RA96

Product 3410(L) 1360(L) 2270(L) 9090(L) 13640(L) hi
Water 70 68 68 68 67 659
Toluene 59 55 55 55 56 232
Chloroform 60 57 57 57 57 259
Ethyl alcohol 57 54 54 53 54 213
Methyl alcohol 62 58 58 59 59 302
Acetone 62 59 59 58 58 284
Overall heat transfer coefficients units Btu/h ft2 0 F
Assumptions: glass thickness 1.5 mm

fouling steam side 3333 Btu/h ft 2 0 F
fouling process water 1000 Btu/h ft 2 0 F
fouling organic solvents 1000 Btu/h ft 2 0 F
impeller speed 90 rpm
hi = process side inside film coefficient (last column above)

ho = jacket side film coefficient for steam 1500 Btu/h ft 2 0 F
for water 500 Btu/h ft2 0 F
for heat transfer fluid 250 Btu/h ft 2 0 F
for glycol/water mix 30 Btu/h ft 2 0 F (chilling)
1 1 1 1 1 1 1
=+ + + + + +
U hi 1000 k g L g k m L m ho 3333
ffi ffo
1 1 1 1 1
= + = + (symbols as above)
k o Lo k g L g k m Lm 117 600
Overall heat transfer for thermal fluid on the jacket side
Let US = overall heat transfer coefficient for steam ho =1500 for steam
UO = overall heat transfer coefficient for oil ho = 250 for oil
1 1 1 1
= − +
U o Us 1500 250
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Appendix II
Control Valve Characteristic Selection (3)
The selection of a control valve with the appropriate operating characteristics is essential for
satisfactory control loop performance. A valve has two characteristics namely the inherent
characteristic (relationship between flow and stroke at constant ∆P) and the operational
characteristic where the inherent characteristic is modified by the process pressure conditions.
An equal % valve operating characteristic tends towards a linear characteristic as ∆P max/∆P min
increases. A linear valve operating characteristic tends towards a quick opening characteristic as
∆P max/∆P min increases.
The operational characteristic of a valve can also be modified by controller output signal
characterisation using various techniques.
The graph of valve stem position vs flow demonstrates the range of valve characteristics available
(refer Figure 6).
The following is a summary of selection criteria in good industrial practice:-
Process Variable ∆ Pmax / ∆ Pmin Characteristic

Temperature <2 Equal %
Pressure Constant Linear

<2 Equal %
Level < 2½ Linear

> 2½ Equal %
(Note 1)
Flow (linearised) < 2½ Linear
(Note 2)
> 2½ Equal %
Note 1 Value ∆P at flow maximum > 40% system ∆P

Note 2 Value ∆P at flow maximum < 40% system ∆P
∆P max will be close to maximum shutoff ∆P and ∆P min at full flow should not be underestimated
which favours equal % characteristic.
ChemCAD allows dynamic analysis of the process enabling appropriate characteristic selection.
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Appendix III
Control Loop Tuning
When tuning control loops it is important to understand the impact the tuning parameters have on
the process.
The minimum effective values are:-
Proportional Band (PB%) highest value (minimum gain)
Integral Action Time (Ti min) longest time
Derivative Action Time (Td min) shortest time (or off)
The following ground rules should always be considered:-
1. Proportional Band
Wide PB (50 – 500%) on fast and noisy processes such as Flow, Liquid Pressure and
Composition.
Narrow PB (1- 50%) on slow processes such as Gas Pressure, Temperature and Vapour
Pressure.
2. Integral Action Time (Ti )
Integral action time changes the controller output at a rate proportional to the magnitude of
the error (e) and should never be set so short such that the resulting load change imposed
exceeds the load response characteristics of the process. (Consider approaching a corner too
fast).
Short Ti (0.05 – 2 min) on fast and noisy processes such as Flow and Liquid Pressure.
Long Ti (2 – 120 min) on slow processes such as Temperature, Vapour Pressure and
Composition.
Ti is unnecessary on Gas Pressure and is seldom used on Liquid Level as steady flow is
usually the required condition.
3. Derivative Action Time (Td)
Derivation Action Time changes the controller output at a rate proportional to the rate of
change of error   and as such should never be used on noisy processes such as Flow,
de
 dt 
Liquid Pressure and Liquid Level.
Td is used on Temperature, Vapour Pressure and Composition and should be set

conservatively (short Td) to protect against control instability resulting from unanticipated
T T
load changes. Td set in the range i < Td < i is considered reasonable.
4 2
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4. Integral Action Time Saturation (Windup)
When a sustained error is maintained between set point and measured variable on a controller
with Ti the output is driven off scale (valve full open or closed).
Control action does not commence until the measured variable crosses the set point resulting
in overshoot.
This condition is typical of heating/cooling a batch reactor to a desired temperature and

composition endpoint control.
Controllers incorporating Proportional and Derivative modes overcome this problem.
5. Controller Loop Tuning Method
Ziegler and Nichols (4) developed the Ultimate Sensitivity Method which provides a useful
basis for control loop tuning as follows:-
1. Set the control modes to their minimum effective values.

Maximum PB, maximum Ti , minimum Td (or off).
2. Reduce PB whilst making small set point changes (both directions) until the measured
variable begins to oscillate at constant amplitude.
The proportional band PBu and the period Tu are noted.
3. Initial controller settings proposed are:-
P only controller
PB = 2 PBu %
P + I controller
PB = 2.2 PB u %
T
Ti = u mins
1.2
P + I + D controller
PB = 1.6 PBu %
T
Ti = u mins
2
T T
Td = u = i
8 4
This procedure can be used as a ‘starting point’ for tuning control systems on batch processes,
Tu being established at a stable condition. Typical periods (T u) for batch reactors vary in the
range 15 to 60 minutes.
Fine tuning involves a trade off between the conflicting requirements of heat up/cool down to
a set point, control of exothermic reactions at a set point, controlling on jacket temperature to
achieve required boil up rates and constraints associated with wall temperature requirements.
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6. Reactor Time Constant Estimation(1) (pages75to76)
Q = h1 A (T )
− T 1 + W 1C1
dT
dt
Batch Reactor Model Parameters
Q = rate of heat evolution

h1 = inside film coefficient 387.2 kcal/hm2 °C
A = heat transfer area 4.82 m2
T = reactor temperature 110°C
T1 = wall temperature 140°C
W1 = weight of reactants 1000 kg toluene
C1 = specific heat of reactants 0.478 kcal/kg°C
Rearranging in the standard form we have

W 1C 1 dT Q
T + = T 1+
h1 A dt h1 A
The thermal time constant for reactor contents to reactor wall is given by
Γ1 =
W 1C1 = W 1C1
h1 A Q T
( − T1 ) 15.4 min
1000 x 0.478
387.2 x 4.82
= 0.25h
(For 12500L reactor with 25.2m2 area the thermal time constant becomes 37 min full toluene
charge).
The thermal time constant for reactor outside wall to reactor inside wall is given by
W 2C 2 L W 2C 2 ( − ) 2500 x 0.101 x 0.00953

Γ2 = = 3.1 min = 0.052h
k A Q T1 T 2 9.55 x 4.82
W2 = weight of wall 2500 kg

C2 = specific heat of wall 0.101 kcal/kg°C (Hastelloy C)
k = thermal conductivity of wall 9.55 kcal/ hm°C
L = wall thickness 0.00953 m
T2 = outside wall temperature 145°C
The thermal time constant for reactor outside wall to jacket contents is given by
W 3C 3 = W 3C 3 ( − ) 453 x 0.55
Γ3 = 2.6 min = 0.043h
h3 A Q T 2 Tc 1205 x 4.82
W3 = weight of jacket contents 600L Dowtherm J x 755 kg/m3 = 453 kg

C3 = specific heat of jacket contents 0.55 kcal/kg°C
h3 = outside film coefficient 1205 kcal/hm2 C
Tc = average coolant temperature 155°C
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The reactor contents time constant based on the overall heat transfer coefficient U as defined in
Appendix I is given by:-
W 1C1
Γo = 21.7 min
U A
W1 = weight of reactants = 1000kg toluene

C1 = specific heat of reactants = 0.478 kcal/kg°C
A = area = 4.82 m2
U = overall heat transfer coefficient = 274 kcal/h m2 °C
By studying the heat up and cool down curves from CCReacs dynamic simulations the thermal
response can be characterised where we have:-
Time Constant Temperature % ∆T
1 63.2
2 87.0
3 95.0
4 98.0
Graph 1 indicates a system To of 24 min.
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Appendix IV
ChemCAD User Guidance Notes
The following provides a summary of key points to achieve rapid results from the dynamic models.
PID Controller
The controller algorithm is respresentative of a model which does not exhibit interaction between
control modes:-
100  1 de 
Controller output Pout =  e + ∫ edt + Td +P
PB  Ti dt  o
Where, PB = proportional band %

Ti = integral action time, min
Td = derivative action time, min
Po = steady state controller output
e = error between measured variable and set point
Note when e = O, Pout = Po
The measurement calibrated range in engineering units is converted to a 4 to 20 mA signal Cin as a

linear or quadratic function. In modern control systems most inputs are now linearised.
Controller output direction in response to an error ( + ) is determined by the controller action.

(Refer to Figure 7).
Direct action (increasing input / increasing output or decreasing input / decreasing output)
e = Cin – Cset (level with fail closed valve)
Reverse action (increasing input / decreasing output or decreasing input / increasing output)
e = Cset – Cin (heating with fail closed valve / cooling with fail open
valve)
In completing the dialog box consider the following:-
The controller output can be directed to one valve or two valves for split range operation or another
controller set point for cascade operation, assign UnitOp identifiers as appropriate.
The measurement can be derived from a stream or equipment variable. For reaction temperature
locate controller in jacket inlet stream and assign Calculated Temperature.
Consider Appendix III when selecting and setting control parameters.
For batch processes set the steady state controller output (Po ) at the simulation start value i.e. full
open or full closed control valves.
MNL029 05/01
Page 21 of 23
Control Valve (CVAL)
It is beyond the scope of this note to cover all aspects of this module, refer to ChemCAD CCReacs
for a detailed description. However, the following should be taken into consideration:-
If a value for valve flow coefficient Cv is not known use the Equipment Sizing Cv option which will
provide a value at stated stream conditions.
Control valve rangeability based on the ratio of maximum to minimum controllable flows depends
on the entire control loop. For simulation use 50 for equal % characteristic and 10 for linear
characteristic.
For control valve characteristic selection refer to Appendix II.
The control valve action in relation to the controller output signal Pout is set as follows:-
Valve open 0 = 0
A V Pout + BV
Valve closed 1 = 1
A V Pout + BV
Where Pout is the equivalent output signal in mA Refer to Figure 7 for typical settings.
The position of CVAL in the model is critical and the rules can be summarized:-
1. It requires inlet (Pi) and outlet (Po ) pressures to be specified where Pi is taken from the inlet
stream. Po can be specified directly or overtaken indirectly by an assigned UnitOp in the model.
2. A mass balance must be maintained around CVAL. To achieve this, locate immediately after a
Feed Arrow (direct flow adjust) or after Stream Reference (SREF) or Divider (DIVI) (indirect
flow regulation). Dynamic Vessel, Dynamic Reactor and Dynamic Column can also be
assigned for indirect flow regulation. The optimal mass flowrate transfer is used to set up
Indirect Flowrate Regulation.
Heat Exchanger (HTXR)
HTXR is a steady state UnitOp. To use in Dynamic simulation specify Overall Heat Transfer
Coefficient (U) and Heat Transfer Area (A) only. Tubeside and shellside pressure drops can be
added.
When rating an existing unit use CCTherm to determine the UA for the duty being considered. This
enables confirmation of manufacturer’s design data. CCTherm option will not run in Dynamic
simulations.
MNL029 05/01
Page 22 of 23
Batch Reactor (BREA)
The following should be considered when completing the dialog boxes:-
Initial Charge
Temperature and pressure at initial state.

Temperature mus t be below component boiling point or reactor will be considered empty.
Enter one (1) reaction if proposing to enter User heat of reaction.

Enter Mixed phase, liquid phase reaction if considering boil up.
Thermal Mode 5 Specify control systems is the only mode allowing consideration of jackets/coils.
Enter operating pressure for boil up studies.
Complete Feed and Product streams as appropriate.
To enter User heat of reaction create a “dummy” reaction by using the same component for one
mole (-1) of reactant to create one mole (1) of product. Enter a frequency factor of 0.01.
Reactor Specification
Enter wall temperature at initial state.

Enter heat transfer data as appropriate with model calculating process side heat transfer coefficient
using Seider Tate correlation (refer Appendix 1).
Jacket/Coil Specification
Unbaffled jacket calculated outside film coefficient (ho ) does not assume turbulence. If mixing
nozzles fitted enter appropriate ho from Appendix I.
Set initial conditions in jacket for pressure and temperature.
If jacket is full set initial liquid fraction at one (1).
If this liquid fraction is not set the model assumes the jacket is empty.
Dynamic Menu
Access Dynamic Menu from Run.

Set run time and step size based on batch time and number of integration steps set in BREA general.
Set the Streams and UnitOps to be studied, failure to do this will result in no data being retained.
Plot
Dynamic run curves for variables to be studied are obtained via Plot and Dynamic History options.
MNL029 05/01
Page 23 of 23
REACTOR CONTROL SYSTEMS Figure 1
DIRECT DIRECT JACKET

JACKET COOL
FC HEAT/COOL INDIRECT HEAT
Heatin Coolant
BATCH BATCH
REACTO
REACTOR REACTOR
FO R FO
NC
Coolant Coolant Heater
SCHEME 1 NO SCHEME 2
INDIRECT JACKET
HEAT/COOL
BATCH
REACTOR
NC NO
Heater Cooler
NO NC SCHEME 3
Pump
INDIRECT JACKET HEATING SYSTEM SCHEME 3 Figure 2
INDIRECT JACKET COOLING SYSTEM SCHEME 3 Figure 3
CONDENSER CONTROL SYSTEM
Figure 4
REACTOR
Inlet temperature control OVERHEADS
prevents freezing
T
T
COOLANT FO COOLANT
SUPPLY CONDENSER RETURN
RUNDOWN
PUMP
CONDENSER CONTROL SYSTEM MODEL Figure 5
CONTROL VALVE CHARACTERISTICS
Figure 6
100
90
80
70
VALVE STROKE %
60
LINEAR
50 EQUAL PERCENTAGE
QUICK OPENING
40
30
20
10
0
0 10 20 30 40 50 60 70 80 90 100
FLOW %
CONTROLLER & CONTROL VALVE ACTION Figure 7
CONTROL ACTION REVERSE (Heating) (output 4 to 20 ma dc)

Increasing Measurement Decreasing Output (Error = Xset– X)
CONTROL ACTION DIRECT (Cooling)
Increasing Measurement Increasing Output (Error = X–Xset)
SINGLE VALVE ACTIONS output position state logic

FAIL CLOSED 4 (0%) closed 0 0 = Av* 4 + Bv
Av=0.0625 Bv= -0.25 20(100%) open 1 1 = Av*20 + Bv
FAIL OPEN 4 (0%) open 1 1 = Av* 4 + Bv
Av= -0.0625 Bv= 1.25 20(100%) closed 0 0 = Av*20 + Bv
SPLIT RANGE VALVE ACTIONS
COOLING 4 (0%) open 1 1 = Av* 4 + Bv
Av= -0.125 Bv = 1.5 12 (50%) closed 0 0 = Av*12+Bv
HEATING 12 (50%) closed 0 0 = Av*12+Bv
Av = 0.125 Bv = -1.5 20(100%) open 1 1 = Av*20 + Bv
REACTOR THERMAL RATING SPREADSHEET Figure 8
BATCH REACTOR PLOT OPTIONS Figure 9
1600L HASTELLOY REACTOR HEAT UP Graph 1
Contents Wall Jacket Q to Reactor Q to Jacket
180 400
160 300
140
Temperature (°C)
200
120
Heat (MJ/h)
100
100
0
80
-100
60
40 -200
20 -300
0 -400
0 0.2 0.4 0.6 0.8 1 1.2 0 0.2 0.4 0.6 0.8 1
Tu=24m Time (h) Time (h)
Contents hi Jacket ho Overall U
1600
Heat Transfer Coefficient
1400
1200
1000
(W/m2K)
800
600
400
200
0
0 0.2 0.4 0.6 0.8 1 1.2
Time (h)
1600L REACTOR BOIL UP/EMISSION Graph 2
Toluene Total
12
10
Mass Flow (kg/h)

8
0
0 0.2 0.4 0.6 0.8 1
Time (h)
Total Flow
600
500
Boil Up Rate (kg/h)
400
300
200
100
0
0 0.2 0.4 0.6 0.8 1
Time (h)
1600L HASTELLOY REACTOR COOLDOWN Graph 3
Contents Wall Jacket Q to Reactor Q to Jacket
120 60
100 40
Heat Transfer Mcal/h

Temperature (°C)
80
20
60
0
40
-20
20
0 -40
-20 -60
0 0.5 1 1.5 2 0 0.2 0.4 0.6 0.8 1
Time (h) Time (h)
Contents hi Jacket ho Overall U Exotherm Contents Wall Jacket
1600 80
1400 70
Heat Transfer Coefficient
60
Temperature (°C)
1200
50
1000 40
(W/m2K)
800 30
600 20
10
400
0
200 -10
0 -20
0 0.2 0.4 0.6 0.8 1 1.2 0 0.2 0.4 0.6 0.8 1
Time (h) Time (h)
CONDENSER MODEL CONTROLLER TUNING Tu Graph 4
Condenser Model Period Tu Determination

PBu 40% Tu 7.3m
40
30
Temperature(°C)
20
0.122h
10
-10
-20
0 0.2 0.4 0.6 0.8 1
Time(h)
CONDENSER MODEL CONTROLLER TUNING Graph 5
Condenser Model Ziegler Nichols Tuning Method

PB 64% IAT 3.65m DAT 0.91m Based on Tu of 7.3m(0.122h)
40
Temperature(°C)
30
20
10
-10
-20
0 0.2 0.4 0.6 0.8 1
Time(h)
Condenser Model Ziegler Nichols Tuning Method

PB 88% IAT 6.1m Based on Tu of 7.3m
50
Temperature (°C)
40
30
20
10
0
-10
-20
0 0.2 0.4 0.6 0.8 1
Time (h)
CHEMCAD SUITE
CC-DYNAMICS
(CC-DCOLUMN & CC-ReACS)
User’s Guide
Dynamic Process Simulation

Including
Continuous and Batch

Distillation and Reaction
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RESULTS OF THE PROGRAM.
iii
CC-DYNAMICS Version 5.5
TABLE OF CONTENTS
Introduction ............................................................................................................................................1
Installation ............................................................................................................................................3
Accessing CC-DYNAMICS .........................................................................................................................3
CHEMCAD and CC-DYNAMICS ................................................................................................................5
Main Features of CC-DYNAMICS...............................................................................................................6
Setting Up A CC-DYNAMIC Simulation: An Overview................................................................................7
About Dynamic Time and Dynamic Data Files ...........................................................................................7
Turning on the Dynamic Mode....................................................................................................................8
The Dynamics Menu.................................................................................................................................10
Set Run Time ...............................................................................................................................11
Run From Initial State ..................................................................................................................15
Run From Current State...............................................................................................................15
Restore To Initial State.................................................................................................................15
Record Streams and Record Unit Operations ..............................................................................15
Record Process............................................................................................................................15
Save As Initial State .....................................................................................................................15
Help..............................................................................................................................................15
Reviewing Dynamic Results .....................................................................................................................16
Plotting Dynamic Results..........................................................................................................................16
Dynamic Column History (CC-DCOLUMN) ..................................................................................17
Dynamic Stream History ..............................................................................................................18
The Batch Reactor Model (CC-ReACS) ...................................................................................................20
Overview ......................................................................................................................................20
The Batch Reactor (Reaction Side) Mass Balance ......................................................................22
The Reaction Rate Equations ......................................................................................................23
The Jacket/Coil Mass Balances ...................................................................................................26
The Reactor Heat Balance...........................................................................................................26
The Jacket/Coil Heat Balances ....................................................................................................29
Heat Transfer Calculation Details.................................................................................................29
The Pressure Calculation.............................................................................................................34
Jacket/Coil Pressure Calculation..................................................................................................35
Relief Calculations .......................................................................................................................36
Batch Reactor Input ..................................................................................................................................36
The Batch Reactor Menu..........................................................................................................................37
The Reactor Initial Charge Dialog Box ..................................................................................................... 37
The Batch Reactor General Information Dialog Box................................................................................. 38
General Input ............................................................................................................................... 39
Semi-Batch Input ......................................................................................................................... 42
Convergence Input....................................................................................................................... 42
Rate Equation Units Dialog Box ............................................................................................................... 44
The Reaction Kinetics Dialog Box ............................................................................................................ 45
T/Q Profile Dialog Box .............................................................................................................................. 47
Reactor Specifications Dialog Box ........................................................................................................... 49
Page One-Geometry Input........................................................................................................... 49
Page Two-Process Side .............................................................................................................. 51
Jacket/Coils Specifications Dialog Box ........................................................................................53
External Feed Schedule Dialog Box......................................................................................................... 55
Product Draw Schedule Dialog Box ......................................................................................................... 56
Setting Up Schedules and Profiles in CC-ReACS .................................................................................... 57
Scheduling Input Conventions and Procedures ........................................................................... 57
Special Points Regarding Individual Schedule/Profile Variable ................................................... 58
Relief Dialog Box...................................................................................................................................... 60
Batch Reactor Run Time Plot Options Dialog Box ................................................................................... 61
Dynamic Column Models.......................................................................................................................... 62
Overview...................................................................................................................................... 62
Dynamic Columns Input ........................................................................................................................... 63
The Dynamic Column Menu ..................................................................................................................... 63
The General Information Dialog Box ........................................................................................................ 64
The Startup Parameters Dialog Box......................................................................................................... 66
Startup Charge ......................................................................................................................................... 67
The Column Holdups Dialog Box ............................................................................................................. 68
The Dynamic Column Specifications Dialog Box...................................................................................... 69
Condenser Input .......................................................................................................................... 70
Reboiler Input .............................................................................................................................. 72
The Reflux Control Dialog Box ................................................................................................................. 74
Valve Input................................................................................................................................... 75
Calculated Results ....................................................................................................................... 77
Controller Input ............................................................................................................................ 77
Sensor Information....................................................................................................................... 79
Calculated Results ....................................................................................................................... 80
The Column Metal Heat Transfer Dialog Box ........................................................................................... 81
The Record Stages Dialog Box ................................................................................................................ 81
The Plot Options Dialog Box .................................................................................................................... 82
The PID Controller/Control Valve Model CC-DYNAMICS ........................................................................ 83
Determine the Value of the Measured Variable & Compare to Set Point .....................................84
Calculate the Sensor Output Signal .............................................................................................84
The PID Control Function.............................................................................................................85
The Valve Position Equation ........................................................................................................86
The Control Valve Flowrate Calculation .......................................................................................87
Control Valve Dialog Box..........................................................................................................................93
Parameter Definitions...................................................................................................................94
Topology ......................................................................................................................................99
PID Controller Dialog Box.........................................................................................................................99
Parameter Definitions Page One................................................................................................101
Controller/Sensor Function..............................................................................................102
Measured Object .............................................................................................................103
Parameter Definitions Page Two................................................................................................105
Optional Active Time Specs ............................................................................................105
For Split Range Control ...................................................................................................106
Calculated Results...........................................................................................................106
The Dynamic Vessel Model ....................................................................................................................106
The Pressure Calculations .........................................................................................................108
The Calculation Modes ..............................................................................................................109
Maintaining Liquid Levels by Decanting .....................................................................................110
The Vapor Flow Models .............................................................................................................112
Relief Vent Calculations .............................................................................................................113
The Dynamic Vessel Dialog Box.............................................................................................................113
Parameter Definitions Page One (General)................................................................................114
Geometry.........................................................................................................................114
Vessel Thermal Mode......................................................................................................115
Initial Conditions ..............................................................................................................116
Optional Inputs ................................................................................................................116
Parameter Definitions Page Two (Outlet Flow) ..........................................................................117
Parameter Definitions Page Three (Relief Device).....................................................................118
Pressure Data .................................................................................................................119
For Vapor Relief Only ......................................................................................................120
For Liquid Relief Only ......................................................................................................120
Parameter Definitions Page Four (Calculated Results)..............................................................121
Topology ....................................................................................................................................122
Other Unit Operations.............................................................................................................................122
The Ramp Controller ..............................................................................................................................122
Parameter Definitions.................................................................................................................122
The Time Delay Unit Operation ..............................................................................................................124
Topology ....................................................................................................................................125
The Time Switch Unit Operation............................................................................................................. 125
Topology .................................................................................................................................... 126
Steady State Unit Operations ................................................................................................................. 126
Dynamic Techniques .............................................................................................................................. 127
Fundamental Techniques ....................................................................................................................... 128
The Control Valve, CVAL........................................................................................................... 128
How the Control Valve Modifies the Flowrate ............................................................................ 128
How to Modify the Valve Position............................................................................................... 133
Sizing, Initial State of Control Valve, Troubleshooting ............................................................... 139
What is a Control Loop? ............................................................................................................ 140
How to Specify a Transmitter..................................................................................................... 141
How to Specify Error Function ................................................................................................... 142
How to Specify Parameters of PID............................................................................................. 143
Special Parameters of the PIDC Model ..................................................................................... 145
Control Structures ...................................................................................................................... 145
What is the Location of the PID Controller in the Flowsheet ...................................................... 146
How to Use Cascade Control System........................................................................................ 149
How to Define a Set Point Tracking System .............................................................................. 151
How to Define a Set Point Control System ................................................................................ 152
Applications of Steady State Models in Dynamic Simulation ..................................................... 155
How to Use the HTXR Model.....................................................................................................155
How to Use the Pipe Model ....................................................................................................... 157
Dynamic Simulation of a Distillation Column .......................................................................................... 159
Which Icon of SCDS Should You Use in a Dynamic Simulation? .............................................. 159
Column Dynamics Without Any Controller ................................................................................. 162
How to Install Control Loops for a Column................................................................................. 177
How to Use the Built-In Models of Dynamic Column Module..................................................... 186
How to Use Dynamic Column Model For Control of Condenser and Reflux .............................. 192
Dynamic Column Model For Batch Distillation Systems, Startup Problems............................... 207
Rate Regression..................................................................................................................................... 216
Input Discussion ..................................................................................................................................... 217
Select Parameters Screen Dialog Box....................................................................................... 218
Parameter Definitions-Page One ............................................................................................... 219
Parameter Definitions-Page Two ............................................................................................... 220
Import Profile ............................................................................................................................. 221
Parameter Definitions ................................................................................................................ 221
Input/Edit Rate Profile ................................................................................................................ 222
Parameter Definition .................................................................................................................. 223
Check Initial Estimations............................................................................................................ 224
Perform Regression ................................................................................................................... 224
Plot Results ................................................................................................................................224
Using Rate Regression...........................................................................................................................225
Determining Constants...............................................................................................................226
Parameter Selection...................................................................................................................226
Build A Batch Reactor Flowsheet...............................................................................................226
Specify The Initial Charge ..........................................................................................................226
Entering The General Parameters .............................................................................................227
Specify The Reactions ...............................................................................................................227
Call The Rate Regression Menu ................................................................................................227
Select The Parameters To Be Calculated ..................................................................................227
Build The Regression Data Sets ................................................................................................228
Specify Which Data Sets Are To Be Used In The Regression Analysis.....................................229
Check The Initial Estimates........................................................................................................229
Perform The Regression ............................................................................................................229
Troubleshooting Regressions.....................................................................................................229
Plot The Results.........................................................................................................................230
Examples ........................................................................................................................................230
The Rateregressrc1 Problem .....................................................................................................230
The Rateregressrc1 Problem-Analyzing The Results ................................................................241
Appendix I-Agitator Coefficients For The Seader-Tate Equation ............................................................242
Appendix II-User Added Kinetic Rate Expressions .................................................................................243
Overview ....................................................................................................................................243
Basic Use...................................................................................................................................243
Additional Comments .................................................................................................................246
Appendix III-Static Head In The Dynamic Vessel ...................................................................................248
Overview ....................................................................................................................................248
Basic Use...................................................................................................................................248
Inlet and Outlet Nozzles .............................................................................................................249
Appendix IV-Reactor Database ..............................................................................................................252
CC-DYNAMICS Version 5.5 User’s Guide
INTRODUCTION
CC-DYNAMICS is an engineering software tool designed to simulate process equipment as a function of

time. CC-DYNAMICS is composed of CC-ReACS and CC-DCOLUMN. CC-ReACS simulates batch and
semi-batch reactors and their associated equipment. CC-DCOLUMN simulates the behavior of
distillation columns and their associated equipment. CC-DYNAMICS combines both products. All three
of these products provide the tools necessary to evaluate the thermodynamics, chemistry, and
equipment for these processes, including:
• A database of physical properties for the 2000 most commonly used chemicals.
• Estimation and regression facilities for those chemicals not in the database.
• Thermodynamic models for the phase equilibrium of a wide range of mixtures ranging from
ideal systems to polar and electrolyte systems to polymers.
• Comprehensive facilities for regressing thermodynamic parameters with the program.
• Detailed heat transfer calculations.
• PID control system models for controlling temperature, pressure, flowrates, levels and purities
in any unit of the process.
• Safety relief simulation. .
A typical application of CC-ReACS is depicted below:
3
TC
2 1
1 5 6
5
2
TC
4
3 7 8
CC-ReACS is designed to be used at all levels and stages of batch chemical process design and
analysis. It can be used to:
• Analyze experimental data to determine mechanisms and rates.
• Perform adiabatic or isothermal simulations, which are independent of equipment configuration,
control requirements, and heat transfer considerations.
1
User’s Guide CC-DYNAMICS Version 5.5
• Perform detailed simulations, which include the equipment, control and heat transfer aspects of
the process.
• Simulate simple flowsheets (one reactor with or without supporting equipment) or complex
systems (many reactors with associated equipment).
A typical application of CC-DCOLUMN is depicted below:
CC-DCOLUMN is designed to be used at all levels and stages of distillation process design and
analysis. It can be extremely useful to:
• Quantify the requirements of operability, control loop tuning, changes in throughput or ambient
conditions, safety demands, etc.
• Perform detailed simulations, which include the equipment and control aspects of the process
• Simulate the effects of disturbances, startups, and shutdowns on key process variables.
• Perform simulations, which are independent from control requirements.
• Validate control schemes.
2
By combining CC-ReACS and CC-DCOLUMN into CC-DYNAMICS simulations of batch reactors with
columns becomes possible:
11 4
2 3 LC
6
22 13
FC 7 8 21
25 14
15 24 23 7
10 9
16 15 4
3
6
8
12
9
PC
1 18 19 20
11 12 13 5
10
17 2
Throughout this manual we will be using the terms CC-DYNAMICS, CC-ReACS, and CC-DCOLUMN to
refer to our software. Some users may have purchased only part of CC-DYNAMICS, and it is important
to know what features are and are not available in each package. When we use the term CC-
DYNAMICS, the documentation is referring to features common to both CC-ReACS and CC-DCOLUMN,
for example PID controllers. When we use the term CC-ReACS, we are referring to features only
available in the CCReACS part of CC-DYNAMICS, such as Batch Reactors. When referring to CC-
DCOLUMN, we are documenting features available in the CC-DCOLUMN part of CC-DYNAMICS.
INSTALLATION
CC-DYNAMICS is completely integrated with the CHEMCAD Suite and does not run in a separate
interface. CC-DYNAMICS is always installed with the CHEMCAD Suite. If the any program of the
CHEMCAD Suite has been installed there is not any special procedure to install CC-DYNAMICS. The
use of CC-DYNAMICS only depends on the user’s license (See “Accessing CC-DYNAMICS” below).
Please refer to the installation section of the CC-STEADY STATE Users Guide.
ACCESSING CC-DYNAMICS
CC-DYNAMICS is part of the CHEMCAD engineering suite. To access your license for CC-DYNAMICS,
start CHEMCAD. And you will be shown to the License Selection screen:
3
This screen allows you to select which licensing methods you would like to use to authorize your use of
CC-DYNAMICS. The default settings shown will look for all available licenses using System
Authorization, Sentinel Scribe, or SuperPro Dongles. If you use a network shared license such as a
License Manager, the correct settings would be like so:
Note that network licensing systems allow you to select which products you wish to look for licenses. In
the above example the License manager will look for licenses for all products (see the “all products”
checkbox). Alternately you could request that CHEMCAD only look for the CC-DCOLUMN and CC-
ReACS licenses:
4
Once you press OK on the License Selection screen, you should get a licensed products screen showing
what licenses you ended up with:
CHEMCAD AND CC-DYNAMICS
CC-DYNAMICS is a module within the CHEMCAD system. As such, it uses many of the features of
CHEMCAD. These include:
• The flowsheet drawing features.
5
• The data input facilities.

• The CHEMCAD physical properties database.
• All thermodynamic options and data available in CHEMCAD.
• Output facilities such as viewing, plotting, and reporting.
• Regression facilities for physical properties, phase equilibrium, and electrolytes.
• Equipment sizing.
• Safety relief calculations.
• Unit operations which are common in both steady state and dynamic simulations. These
include mixers, dividers, heat exchangers, flashes, pumps, compressors, valves and black box
separators.
• Excel data mapping tools.
• Sensitivity and optimization analysis.
• The on-line help system.
These features and how to use them are described in detail in the CC-STEADYSTATE User’s Guide and
the On-line Help system to which the user is referred. Those descriptions will not be repeated in this
guide.
MAIN FEATURES OF CC-DYNAMICS
This guide describes the use of and technical details of CC-DYNAMICS. These include:
Common CC-DYNAMICS features:
• The PID control system
• The dynamic vessel
• Miscellaneous dynamic unit-operations – Ramp, Time Delay, Task, Time Switch
• Other unit operations which can be used in CC-ReACS simulations
• The dynamics menu
CC-ReACS features:
• The batch reactor
• The rate regression utility
CC-DCOLUMN features:
• The dynamic model of SCDS distillation UnitOp.
• The dynamic model of TPLS distillation UnitOp.
6
• The dynamic model of TOWR distillation UnitOp.

Each of these features is described in its own section.
SETTING UP A DYNAMIC SIMULATION: AN OVERVIEW
Many of the steps listed below are the same in a dynamic simulation as in a steady state simulation (CC-
STEADY STATE).
The steps for setting up a dynamic flowsheet are:
1. Start a new job
2. Select engineering units
3. Turn on the dynamics mode
4. Draw the flowsheet
5. Select components
6. Select thermodynamics options
7. Specify feed streams and initial stream conditions
8. Specify UnitOps
9. Run the simulation
10. Review the results with RESULTS and PLOT
11. Re-run the simulation or extend the run from the current simulation time
12. Generate reports
Most steps and are described in detail in the CC-STEADY STATE User’s Guide and in the On-line Help
System. Those descriptions will not be repeated in this guide.
ABOUT DYNAMIC TIME AND DYNAMIC DATA FILES
Dynamic simulations perform a calculation of the entire flowsheet every time step. A flowsheet has two
time conditions: initial time (dynamic time = 0:00) and current time (dynamic time during calculation).
The large amount of calculated data can quickly becoming overwhelming. To reduce size of data files,
variables are not recorded by default. The user can specify to record stream or unit operation variables
at all times, and / or to record the entire flowsheet at specific times.
CC-DYNAMICS maintains several sets of flowsheet data files in order to manage all of the situations and
manipulations the user may choose to execute. These files fall into the following categories:
7
1. Time Zero files:

These files contain the initial state information. The initial state is the stream and equipment
specifications at time equals zero.
Whenever the user makes changes at time zero, CC-DYNAMICS copies all the specified data into a
series of files called #TIMEO.* These files are used to restore to initial state after calculations. That
way, the user may always return to the initial state if desired.
To change the initial state (and the contents of the #TIMEO files) the user must first restore to initial
state (using the restore to initial state command) and then edit the data. Unless this is done, access
to initial state data will be blocked by the program. Note that the command save as initial state
allows the user to overwrite the initial state with current state of the flowsheet.
2. Current State files:
These files contain all the system data at the end of the last simulation unless the user has restored
the initial state. The dialogs for unit operations and streams will show the current state value of
variables.
3. Recorded files:
These files contain the time history of the simulation. Batch reactor variables are saved
automatically. All other variables are saved only if the user specifically requests it. The recorded
files are used to plot the dynamic history of unit operations and streams.
TURNING ON THE DYNAMIC MODE
Activate dynamic mode on the Convergence dialog box. The command for this dialog is under the Run
command on the main menu bar. Note that some actions (such as placing a batch reactor on a
flowsheet) will automatically set this for you.
Procedure:
Click the Run command on the main menu bar. Click on the Convergence option at the top of the
menu, the following screen will appear:
8
Select the Steady State/Dynamics combo box. Scroll down and select Dynamics as shown in the
picture below.
Click OK to save the changes. As a result the steady-state Run button will be turned off and the
dynamic buttons on the toolbar will be turned on. They will be colored and no longer shaded (see picture
below).
Also some dynamics commands will be activated such as the Dynamics command on the Run menu,
the dynamic plot commands on the Plot menu, and the dynamic results commands on the Results
menu (see pictures below). The Dynamics command on the Run menu is discussed in the next section.
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THE DYNAMICS MENU
The DYNAMICS MENU provides the commands for:

1. Running the dynamics simulation
2. Managing the data associated with the runs
3. Recording and displaying the desired results
The dynamics menu has the following options:
Exit:
Exit dynamics menu without executing simulator.
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Set Run Time:

This option brings up a screen which allows you to set the overall duration of the run (“Overall Run-
Time”) and the time increment between successive time slices (“System Timestep”). The duration can
be specified as a specific time or as an event.
Run from initial state:
This option resets the flowsheet to the case #TIMEO (the initial conditions) and begins the dynamic
simulation.
Run from current state:
Runs the flowsheet from the current conditions.
Restore to initial state:
Copies the flowsheet conditions from the case #TIMEO files to the current state files.
Record Streams:
This option enables the user to specify which streams are to be saved, i.e., have their time histories
saved. These streams can then be printed in a report or plotted in a graph using other options in the
dynamics menu. This option also allows the user to select which stream variables are to be plotted
during runtime.
Record unit operations:
This option enables the user to select which unit operations are to be saved, i.e., to have their time
histories saved. These UnitOps can then be printed in a report or plotted in a graph using other options
in the dynamics menu. This option also allows the user to select which UnitOp variable is to be plotted
during runtime.
Record process:
This option enables you to specify specific times that you want every variable in the process recorded.
These recorded results are than available for plotting and printing.
Save as initial state:
This option enables the user to make the current parameters of the dynamic simulation become the
new initial state.
Help:
This option opens the help facility of the dynamics menu.
These commands are described below.
SET RUN TIME
This command is used to set the stop criteria of the dynamics run and to specify the time step size (how
often the flowsheet equations are integrated). These items must be specified for the calculation to
proceed. Clicking this option will cause the following Set Simulation Run Time dialog box to be
displayed. Please make note of the following:
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1. More than one operating step can be specified. If a run is made from time zero (i.e., the initial
state), all specified operating steps will be run. If the simulation is being run from the current state,
then only those operating steps beyond the current time will be run.
Operating steps can be added at any time, so this feature provides a facility for extending the
dynamic simulation indefinitely.
2. The time step size is specified in the Step size field.
3. Operating step run time limits can be specified as fixed times or as events. These stopping events
can be when a UnitOp or Stream variable is equal to, greater than, less than, limited from below or
limited from above by a specified value.
The Dynamic Run Time Schedule dialog box has two pages that look like this:
GENERAL INPUT
Number of operating steps:
The number of operating steps to be simulated must be entered in this field. Otherwise, the program will
only run the first step. Up to ten operating steps can be specified. For each operating step a stop criteria
can be specified.
Current Time:
Displays the current simulated time. That is, the time at the end of the last simulated operating step.
Step X:
For each operating step a dialog box displaying the following fields will be provided.
Using the stop criteria, you can stop the simulation after a specified amount of time, or when a stream or
equipment variable reaches a certain value, minimum or maximum.
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Stop When:
This field identifies the type of stop criteria to be used for this operating stop. Options are:
• Time – stop when the specified run time has been reached.
• Stream – stop when a specified stream variable has met the stop criteria
• Equipment – stop when a specified equipment or UnitOp variable has met the stop criteria.
Run Time:
If the stop criteria are to be time, the duration of the operating step must be entered in this field (in
minutes).
Step Size:
The step size determines the frequency of integration during the simulation. Step size is specified in
minutes of simulated time. For example, if the operating step is to calculate 100 minutes of simulated
time, and the step size is 2 minutes, the program will integrate the flowsheet equations 50 times during
the simulation.
The step size selected will have an impact on the accuracy of the results and the speed of the
calculation. Smaller time steps will produce smaller errors, but will require more time to make the run.
Step size can be different for every operating step if desired.
ID Number:
If the Stop When selection is “Stream” or “Equipment”, the ID number of the relevant stream or
equipment must be entered in this field.
Variable Number:
If the Stop When selection is “Stream” or “Equipment”, the number of the relevant stream or equipment
variable must be entered in this field. Variable numbers are listed in the on-line help.
Variable Unit:
If the stop criteria are to be based upon a stream or equipment variable, then it is advisable to identify
the type of variable which has been selected. Variable Type identifies the engineering units to be
applied to the variable. If the variable type is identified, the program will apply the global flowsheet
13
engineering units to the Stop Value. If the Variable type is not identified, then the program will apply
internal engineering units to the Stop Value.
For example, if the stop criteria is to be based upon the temperature of stream 5, and the global
flowsheet units for temperature is degrees Celsius, then the “Temperature” option should be selected in
the Variable Unit field. This will tell the program that the Stop Value has units of degrees Celsius. If
‘Temperature” is not selected, the program will assume the Stop Value is specified in degrees Rankine
(CC-DYNAMICS’ internal units for temperature).
Component:
If a component purity or flowrate criteria is chosen, identify the relevant component from the list.
Stop Mode:
The stop mode is the numerical operator, which is used to compare the current value of the stopping
variable to the stop value. When:
{Current value of stopping variable} operator {Stop Value} is true
then the operating step is over.
The following operators are available:
• Equal to (=): This operator will end the operating step when the current value of the stopping
variable is within a specified tolerance of the stop value.
• Greater than (>): This operator will end the operating step when the current value of the
stopping variable exceeds the stop value.
• Less than (<): This operator will end the operating step when the current value of the stopping
variable is below the stop value.
• Minimum: This operator will end the operating step when the value of the stopping variable
passes through a minimum.
• Maximum: This operator will end the operating step when the value of the stopping variable
passes through a maximum.
Stop Value:
This is the numerical value of the stopping criteria. If “Stream” or “Equipment” was selected in the Stop
When field, the stop value must be specified. If “Time” was selected in the Stop When field, the stop
value field is not used.
Stop Tolerance:
This is the acceptable tolerance to be used when the “equal to” Stop Mode is used.
Calculated Run Time:
If “Stream” or “Equipment” was selected in the Stop When field, the program will calculate the time it
took to complete the operating step. That value will be displayed in this field. Units are always minutes.
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RUN FROM INITIAL STATE
Selecting this option will cause the program to return to the initial conditions and rerun the entire
simulation. All results from previous simulations will be discarded.
RUN FROM CURRENT STATE
Selecting this option will continue the simulation from the current state, i.e., from the last calculated
result. In order to use this option, an operating step beyond the current state must be scheduled on the
Set runtime option above.
RESTORE TO INITIAL STATE
This option will restore the initial conditions specified. All previous calculations will be discarded. It is
necessary to restore to the initial state in order to change certain flowsheet variables. By default, once a
simulation has started, CC-DYNAMICS will not allow you to change any variables. You can change this
by going to the Run->Convergence menu and selecting “Allow dynamic editing anytime.”
RECORD STREAMS AND RECORD UNIT OPERATIONS
Unless otherwise specified the user, CC-DYNAMICS will only record the histories of batch reactors and
dynamic columns. For all other UnitOp and streams only the initial and final variable values are
recorded. If desired, to view, plot, or report the historical results of these other UnitOps and streams,
then you must instruct the program to do so using the Record Streams and Record Unit Operations
menu options. Each options calls a dialog box in which you can list the streams and/or UnitOps that you
wish recorded. Selections can be typed in or chosen with the mouse. Once an item is selected, then all
of the variables associated with that item are recorded.
RECORD PROCESS
This dialog box is used to identify times (simulated) when the entire process is to be recorded.
Recording the entire process means that every variable in the process will be written to disk. Use this
option with caution, it can slow down calculations and greatly increase the storage space required for
your simulation.
SAVE AS INITIAL STATE
Selecting this option will cause the program to set the current conditions of the dynamic run as the new
initial condition. All parameters from the previous initial state will be discarded and it will not be possible
to recover data for the previous state.
HELP
This button will open the help facility of the dynamics menu.
15
REVIEWING DYNAMIC RESULTS
Dynamic results can be obtained on the Results menu. The user should select one of three general
dynamic options at the bottom of the Results command: Dynamic Column History, Dynamic Stream
History and Dynamic UnitOp History.
Please note the following points when viewing dynamic results:

1. Clicking on the Results command on the menu bar will cause the Results menu to open. This menu
contains a set of options for reviewing program output.
2. The answers for dynamic vessels can be reviewed using the Dynamic UnitOp History option.
3. Dynamic column results are reviewed using the Dynamic Column History option.
4. The answers for other dynamic unit operations are reviewed using the Dynamic UnitOp History
command.
5. Stream histories are obtained using the Dynamic Stream History option.
6. The Unit Operations option can be used to produce a display of the input for a dynamic UnitOp.
Certain calculated values, such as final temperature, final level, etc., will also be displayed.
7. The Streams option will display properties and composition of any stream at end of the simulation.
8. A UnitOp and stream histories can be obtained only for recorded UnitOps and streams.
PLOTTING DYNAMIC RESULTS
To plot a recorded variable there are two options. The user can either use the dynamic plot commands
on the Plot menu or use the dynamic results buttons on the tool bar.
Stream histories and UnitOp histories are plotted using the Batch Reactor/DVSL History, Dynamic
Column History, Dynamic Stream History, and UnitOp History options on the Plot menu. With the
16
exception of batch reactors and dynamic columns, you must indicate to the program that a given
stream or UnitOp is to be recorded before the simulation is run, otherwise the data will not be
available to plot.
Dynamic plot results can be obtained by selecting one of the dynamic options at the bottom of the Plot
menu or by clicking on the Dynamic Plots buttons on the menu bar (see pictures below):
DYNAMIC COLUMN HISTORY (CC-DCOLUMN)
After running a Dynamic Column, you may plot several of the recorded values using this option. Once
you select this option, you will be asked to select the dynamic column on your flowsheet. When you click
OK, you will see the following dialog box:
Variable to be plotted
Define the variable to be plotted on the y-axis. Select one from the pull-down list.
Object to be plotted
Select one of the following. This field may not be needed if the variable specified above does not require
a location (e.g., reflux ratio).
! Distillate
! Bottom
! Stage
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Stage Information
If a plot for one of the stages in the column is desired, specify the following:
! Stage No. – Enter the stage number for which the properties will be plotted.
! Phase – Indicate whether you are plotting data for the liquid or vapor phase.
! Time Unit / Frequency
Time Unit
Specify what time unit you want to use for the x-axis and the frequency you want plotted (hr, min, sec).
Plot Frequency
This is the number of time steps between plotting results. If the simulation integration time step is one
minute and the plot frequency is five, the results will be plotted every five (simulated) minutes.
Y-axis min/max values
CC-DCOLUMN allows tuning up the range for the plot of a recorded variable. Specify a minimum and
maximum for the y-axis of your plot
Components to be plotted
You may plot up to ten components by selecting them in this section. If the plot you select is any related
to flow or concentration (i.e. mole/mass/mass frac/ etc) you may want to select the component(s) to be
plotted. Select components from the pull-down list.
DYNAMIC STREAM HISTORY
After running a dynamic flowsheet, you can plot stream variables versus time, if you have specified that
a stream be recorded in the Dynamics Menu.
To plot a stream variable go to the Plot menu and select the Dynamic Stream History option. You may
also click on the Dynamic Stream History button on the menu bar.
18
Selecting this option will open the following dialog box:
Stream number
Define the stream number to be plotted. You must have specified that this stream be recorded.
Plot Frequency/Time Unit
Specify the frequency and time for the stream variables to be plotted.
Composition / Components
Specify whether or not you desire a composition/time plot and the units you desire (i.e. mole/mass/mass
frac/ etc). Also specify which components are to be plotted.
19
Stream Variables
Click on the Plot Stream Properties tab. The following screen will appear:
Specify which stream variables to plot by using the check boxes next to the variable names.
Click OK to save the changes and open the stream property plot CC-DCOLUMN will create.
THE BATCH REACTOR MODEL (CC-REACS)
OVERVIEW
Figure 1 provides a pictorial summary of the batch reactor model.
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V1
F2
F1
U1
U2 Pr
Q
Q
U3
A=>B
Recirculation
L1
Figure 1
The batch reactor UnitOp simultaneously solves the following sets of equations:
1. For the reaction mass it solves:
• The mass balance which involves up to two feeds streams, one vapor and one liquid outlet
stream (both optional), the reaction rate equation, and the phase equilibrium (flash)
relationships.
• The heat balance which includes the enthalpies of the feeds, outlets and holdup, the heat of
reaction, the heat transferred from/to the jackets and coils, agitator horsepower and ambient
heat losses/gains.
• The pressure calculation (optional) which uses the reactor geometry and the phase equilibrium
relations to determine pressure and rate.
2. For the jackets and coils it solves:
• The mass balance including the holdup and up to three utility streams (in and out) per jacket or
coil.
• The heat balance, which includes the enthalpies of the holdup, the inlet and outlet, streams, the
heat transferred to (from) the reaction mass, and ambient losses (gains).
21
• The pressure calculation (determination of the dynamic pressure inside the jacket/coil) via
energy and phase equilibrium equations.
The model has the following major features:
• Unlimited number of simultaneous reactions.
• Arrhenius or Langmuir-Hinshelwood, as well as user defined forms of the rate equation.
• Any combination of jackets, external coils, and/or internal coils on the reactor vessel (maximum
of five per reactor).
• Heat-cool-chill can be simulated.
• Reactor pressure can be fixed or calculated.
• Heat transfer coefficients can be specified or calculated.
• Jackets may be baffled or unbaffled, and agitating nozzles can be used.
• External coils may be dimpled or half pipe.
• Feed and product flow rates may be scheduled, controlled, or, for vapor vents, calculated.
• Batch, semi-batch, and continuous operation can be simulated.
• PID control systems can be used.
• Run time plots can be generated.
• Heat transfer can be scheduled or calculated.
• Phase equilibrium can be vapor-liquid or vapor-liquid-liquid.
• The thermal mode of calculation can be isothermal, adiabatic, isothermal with a temperature
schedule, adiabatic with a heat load schedule, or calculated using heat transfer methods.
• Agitator characteristics can be user specified.
• Recirculation loops are permitted.
• Dynamic rating of pressure relief valves can be modeled using the DIERS methodology.
THE BATCH REACTOR (REACTION SIDE) MASS BALANCE
The batch reactor mass balance starts with the generic dynamic mass balance relation:
Rate of accumulation = rate in – rate out + rate of formation
where
rate of formation = reaction rate – rate of evaporation/condensation
For CC-ReACS, the individual component balances are expressed:
22
dC i dV
V⋅ = ∑ Fin, j ⋅ C j,i − Fout ⋅ Ci + ∑ rn,i ⋅ V − Ci
dt dt
where
V = Reaction mass volume
Ci = Concentration of component i
t = Time
Fin,j = The flow rate of feed j
Cj,i = The concentration of component i in feed j
Fout = The flow rate of the liquid draw stream
rn,i = The rate of reaction n in component i
Please note that:

1. As stated above, the model permits one or two feeds, one liquid draw, and one vapor outlet or vent.
Recirculation loops around the reaction mass are also permitted.
2. The reaction rates are calculated using the Arrhenius expression, the Langmuir-Hinshelwood
equation or a rate expression defined by the user. The Arrhenius and Langmuir-Hinshelwood
equations are given below. The methodology for user added rate expressions is provided in
Appendix II to this manual.
3. The evaporation/condensation term is calculated using the phase equilibrium model selected by the
user. These models can handle a very wide range of applications including vapor-liquid, liquid-
liquid, and electrolyte systems.
4. When the relief device analysis is included in the simulation, it participates fully in the mass balance.
If two-phase fluid is vented, the liquid as well as the vapor will be deducted from the reactor
contents. The composition of these is determined by the DIERS methods.
5. The vessel volume can have a number of influences on the mass balance. These are:
• Vessel liquid overflow or underflow will terminate the simulation.
• When pressure is fixed, vapor generation over the available vapor space will be vented.
• Vessel volume will influence the pressure calculation, which in turn will influence the
evaporation/condensation term.
THE REACTION RATE EQUATIONS
CC-ReACS provides two standard forms for the rate expression. In addition, the user may define his/her
own reaction rate expression or algorithm.
The standard rate expressions are:
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Arrhenius Equation
For a single reaction, the Arrhenius equation looks like this:
( )
r = A ⋅ e −E/(RT) ⋅ ∏ Ciai
where
r = The rate of the reaction in moles per volume-time
A = The frequency factor
E = The activation energy
R = The gas law constant
T = The reaction temperature
Π = The multiplication operator
Ci = The concentration of species i
ai = The order of the reaction for species I
Langmuir-Hinshelwood Equation
The Langmuir-Hinshelwood equation is the Arrhenius equation multiplied by an “adsorption resistance”
factor, F. The Langmuir-Hinshelwood equation is intended to model the impact of mass transfer
resistance associated with using a solid catalyst. Since this modification requires a lot of data to
determine the adsorption terms, it is not frequently used. Note that if β=0, F=1 and the reaction rate
becomes the simple Arrhenius form.
−β
F =  1+ ∑ φ i ⋅ e − E i / (RT ) ⋅ C ib i 
 
therefore
( )( )
r = A ⋅ e −E/ (RT ) ⋅ ∏ Cia i ⋅ 1+ ∑ φ i ⋅ e −E i / (RT ) ⋅ Cib i 
 
−β
where
φi = The adsorption frequency factor for species i
bi = The adsorption exponential factor for species i
β = The power factor for reaction adsorption sites
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Multiple Reaction Systems

For multiple reaction systems, the total rate of reaction for a single component is:
−β j
nrx  nj   nj 
 −E j /(RT) ak, j   −E /(RT) bk, j 
ri =∑ Ν ⋅
 i, j jΑ ⋅ e ⋅ ∏
k =1
Ck  ⋅ 1+ ∑ φk, j ⋅ e k, j
 k =1
⋅ Ck 

j=1    
where
ri = Rate of formation for component i, mole/volume-time
i = Subscript for component i
k = Subscript for reactant k
j = Subscript for reaction j
Ni,j = Stoichiometric coefficient for component i in reaction j
Aj = Frequency factor in reaction j
Ej = Activation energy in reaction j
R = Universal gas constant
T = Absolute temperature
Ck = Concentration of reactant k, mole/volume or the partial pressure of reactant k
ak,j = Exponential factor for reactant k in reaction j (Exp. reactor)
n = Number or reactants
nrx = Number or reaction
φk,j = Adsorption frequency factor for component k (Adsorp fac) in reaction j
Ek = Adsorption energy factor for component k (Adsorp E) in reaction j
βj = Power factor for adsorption sites term for reaction j (Beta factor)
Π = Multiplication operator
bk,j = Adsorption exponential factor for reactant k in reaction j ( Adsorp Exp)
This is the Langmuir-Hinshelwood form. When φk,j, bk,j, and/or βj are zero, this equation reduces to the
Arrhenius form.
The following should be noted about the standard reaction rate models:
1. Reactions can take place only in the liquid phase.
2. Where two liquid phases are present, they are treated as a single liquid phase when computing
reaction rates. The concentration terms are calculated as the overall concentrations of the
combined liquid phases. In addition, the amount of any given species, which is available for
consumption, is the total amount of that species present in the combined liquid phases.
25
3. Unless otherwise specified, the order of reaction j in species i is assumed to be equal to the
stoichiometric coefficient of species i in reaction j.
4. Only reactant concentration terms can participate in the rate expression. Where this is
inconvenient, specify the non-reactant as a reactant with a stoichiometric coefficient less than the
calculation mass balance tolerance. Then specify the order at the desired value. For example, if A
goes to B in the presence of homogeneous catalyst, C, and the rate data indicates that the
concentration of C linearly influences the reaction rate, then:
a. Specify the stoichiometry:
A + 10 −7 ⋅ C → B
b. Specify the rate expression, e.g.j
r = A ⋅ e −E/RT ⋅ [A ] 1 [C] 1
User Added Rate Expressions:
If the user has rate expressions that are not in the Arrhenius form, he/she can also enter them into CC-
ReACS. The user rate expression setting allows the user to enter a reaction expression, which is
interpreted by Microsoft Excel. The method for defining a user added rate expression or algorithm is
provided in Appendix II of this user’s guide.
THE JACKET/COIL MASS BALANCES

The program uses the following assumptions and conventions when computing mass balances for
jackets and coils.
1. Unless otherwise specified by the user, the jacket is initially empty.
2. Liquid utilities fill the jacket from the bottom up. Once the jacket is full, the inlet and outlet flow rates
are equal.
3. Vapor (compressible) utilities fill the jacket instantaneously. The temperature and pressure are
adjusted (via adiabatic flash) to match the fluid volume to the jacket volume.
4. Each jacket or coil can have up to three utilities. Meaning, up to three inlet and outlet streams.
5. Stream utilities are modeled as steam traps.
6. Transition conditions, e.g. switching from stream to cooling water, are ignored. The switch is
assumed to be instantaneous at each stream. The program refills the jacket or coil.
THE REACTOR HEAT BALANCE
The dynamic heat balance of a reactor is written as:

Rate of accumulation = Feed enthalpies
- Outlet stream enthalpies
26
+ Heat of reaction
- Latent heat of evaporation/condensation
- Heat transferred to/from the jackets and coils
- Heat transferred to and from the atmosphere
These terms are described individually below:
1. Inlet and outlet stream enthalpies
The feed enthalpies are inputs to the reactor model and are determined by the selected
thermodynamic routines and the UnitOp the feed came from (if any). The reaction simulation
determines outlet enthalpies.
2. Heat of reaction
Unless specified by the user, CC-ReACS calculates the heat of reaction from the thermochemical
properties of the reactants and products:
∆ Hr = ∑ (∆ H f of products )T,P − ∑ (∆ H f of reactants )T,P
where
∑ (∆ H f of products ) T,P is the sum of the heats of formation for the reaction products at the
system conditions.
and
∑ ( ∆ H f of reactants ) T,P is the sum of the heats of formation for the reaction reactants at
the conditions.
For liquid components:
Tb T
∆ H f (T ) = ∆ H f, ig (25 ) + ∫25 Cp,g dT − ∆ Hv (Tb )− ∫Tb Cp,l dT
where
Hf (T) = The heat of formation at the system temperature
Hf,ig (25) = The standard (ideal gas at 25• C) heat of formation of the component
Tb = Boiling point at component
Cp,g = The ideal gas heat capacity of the component
27
Hv (Tb+) = The latent heat of the component at its boiling point

Cp,l = The liquid heat capacity of the component
3. Thermal modes
The batch reactor model has the following thermal simulation modes:
• Isothermal – the required heat duty is calculated
• Adiabatic – heat transfer to and from the reaction mass is assumed to be zero
• Adiabatic with specified heat duty – the heat duty to and from the reaction mass is assumed to
be equal to a constant user specified value
• Specify time/temp profile – a heat duty is calculated to conform to a user-specified temperature
profile
• Specify jackets/coils – heat transfer to and from the reaction mass is calculated using heat
transfer methods
• Specify time/heat duty profile- – heat transfer to and from the reaction mass is taken from a
user-specified schedule
• Specify vapor rate and P, calc duty – the heat duty is calculated based on the users selection of
vapor product rate and pressure.
4. Heat loss to the ambient
If the user specifies the overall heat transfer coefficient, U; the available heat transfer area, A; and
the ambient temperature, Ta, the program will calculate a heat gain/loss using the expression:
Q = U ⋅ A ⋅ (T – Ta)
Where T is the reaction mass temperature and Q is the heat transferred.
5. Heat transfer to and from jackets and coils
Heat transferred to/from the reaction mass from/to jackets and coils is computed using heat transfer
methods whenever the “Specify jackets/coils” thermal mode is selected. Standard industry heat
transfer methods are used. These methods are described in a later section of this guide.
The following points should also be noted regarding the reactor side heat balance:
1. If the relief device is included in the simulation, it will influence the heat balance like so:
• The DIERS methodology affects the amount and composition of the material exiting the vapor
vent. The enthalpy of this material is included in the heat balance.
• A relief simulation can involve the calculation of an emergency heat load such as that created
by a fire. This emergency heat load is included in the heat balance and is in addition to any
other heat duty specified or calculated elsewhere.
28
2. The program does not calculate required agitator horsepower. However, if the user specifies the
agitator horsepower, it will be included in the heat balance.
3. In order to activate the program’s heat transfer calculations, it is necessary to select the “Specify
jackets/coils” thermal mode. Selection of this mode is required if a PID control system is to be used
on the reactor jacket. However, it is not necessary to set up a PID control system if this mode is
selected. It is possible to specify a fixed or scheduled utility flow to a jacket or coil.
THE JACKET/COIL HEAT BALANCES
Heat balances for jackets and coils are calculated:

Rate of accumulation = Utility stream inlet enthalpies
- Utility stream outlet enthalpies
+(-) Heat transferred from/to the reaction mass
-(+) Heat lost/gained to the ambient
These are explained below:

1. Inlet and outlet stream enthalpies
The enthalpies of utility inlet streams are input to the jacket model and are determined by the
system thermodynamics and the UnitOp providing the utility stream (if any). Outlet stream
enthalpies are equal to the enthalpy of the fluid contained in the jacket.
2. Heat transferred to/from the reaction mass
Heat transfer to and from the reaction mass is computed whenever the ”Specify jackets/coils”
thermal mode is selected. This calculation uses standard industrial methodologies, described
below.
3. Heat loss to the ambient
If the user specifies the overall heat transfer coefficient, U; the available heat transfer area, A; and
the ambient temperature, Ta; CC-ReACS will calculate a heat gain/loss from/to the ambient. The
following expression is used:
Q = U ⋅A ⋅ (T-Ta)
where
T is the jacket/coil temperature and Q is the heat transferred.
HEAT TRANSFER CALCULATION DETAILS
Figure 2.1 illustrates the local heat transfer model used by CC-ReACS.
29
OVERALL COEFFICIENTS OF HEAT TRANSFER
1/hp Resistance due to the film of fluid

on the process side.
fp Resistance due to the fouling of the
wall on the process side.
Xw/ kw Resistance due to wall.
fu Resistance due to the fouling of the

wall on the utility side.
1/hu Resistance due to the fluid film on
the utility side of the wall.
Figure 2.1
Thermal resistances are summed to give the total resistance (1/U):

1 1 x 1
= + fp + w + fu +
U hp kw hu
where
U = The overall heat transfer coefficient
hp = The process (reaction) side heat transfer (film) coefficient
fp = The process side fouling factor
Xw = The reactor vessel wall thickness
ƒu = The utility side fouling factor
kw = The thermal conductivity of the reactor wall
Globally, the heat transferred is calculated by solving the expression:

Q = U ⋅ A ⋅ LMTD
30
where
Q = The heat transferred
U = The overall heat transfer coefficient
A = The heat transfer area
LMTD = The log means temperature difference between the process and utility sides
The vessel wall thickness, thermal conductivity and the fouling factors are specified by the user.
The reaction mass temperature, Tr, and the jacket/coil temperature, Tj, are determined by the heat
balances. Since the heat balances on the reaction and utility sides are linked by the heat transfer
calculation, the determination of Tr and Tj is coupled.
This leaves the following variables requiring explanation:
• The process side heat transfer coefficient, hp
• The utility side heat transfer coefficient, hu
• The heat transfer area
The process (reaction) side heat transfer coefficient
CC-ReACS will calculate a process side heat transfer coefficient at two locations; the reactor vessel wall,
and the outside surface of an internal coil that is immersed in the liquid reaction mass. The Seader-Tate
equation is used in both situations. This equation is:
c
µ 
Nu = f ⋅ Re a ⋅ Pr b ⋅  w 
 µ 
where
Nu = Nusselt number
Pr = Prandtl number
µ = Bulk fluid viscosity
µw = Viscosity of the fluid at the reactor wall temperature
The coefficients f, a, b, c are dependent on which agitator is used. The user must supply them if an
agitator other than the default agitator is to be modeled. A table of acceptable values for common
agitators is provided in the appendix.
Utility side heat transfer coefficients
Film coefficients for spiral baffled jackets, dimpled jackets, and half pipes are calculated using the
following methods:
31
For spiral baffling and dimple/half pipe external coils:

0.33 0.14
 D   µ 
Re < 2100; Nu = 1.86 Re ⋅Pr ⋅  e  
µ


  2   w 
0.14
 µ    De 
Re < 10,000; Nu = 0.027 ⋅ Re 0.2 + Pr 0.33 ⋅  
 1+ 0.35  

 µw    Dc 
2100<Re 10,000; ReACS uses the Colburn Analogy

where
Dc = The coil diameter
For unbaffled jackets, the Lehrer equation is used:
 
  0.14
0.75
 0.03 Re ann ⋅Pr   µ 
Nu =    

 1.74 (Pr − 1)   µ w 
 1+ 
 Re 0.125
ann 
where
Nu = Nusselt number
Pr = Prandtl number
µ = Viscosity
De = Equivalent diameter
w = Reactor wall
ann = Annulus of the jacket
The characteristic dimension in the Reynold’s and Nusselt numbers is the equivalent length, De. The
characteristic velocity in the Reynolds number is Uh. These are calculated below:
0.5
8
De =   ⋅δ
3
( )
Uh = Uann ⋅ Uo 1/2 + Ubuoy
32
where
 
 
 
Mmed
Uo =  
⋅( )
 
 q π d2 / 4 
 0 
 
The following applies for radial inlets:
Mmed
Uann =
q π dRo δ
Both free and forced convection occurs. The free convection is described by a “buoyancy rate” Ubuoy:
(
Ubuoy = 0.5 2 g hann β ∆ ϑ 1/2 )
If the inlets are tangential, the following equation applies
Mmed
Uann =
q hann δ
If the inlets are tangential, the only means of allowing for the buoyancy rate Ubuoy is vector addition. For
this reason, Ubuoy was ignored by Lehrer in the range of Reynolds numbers investigated.
where
Ubuoy = 0
For jackets with agitating nozzles the program uses the Pfaudler methods for heat transfer. These
methods are too lengthy for proper description here and the user is referred to the Pfaudler heat transfer
manual.
For internal coils the Seader-Tate equation is used to calculate the heat transfer coefficient.
Determination of the heat transfer area
Each jacket or coil has a heat transfer area dependant upon the level of fill in the reactor. The jacket
may cover the base and walls of the vessel, the base only or the wall only. The area for heat transfer is
calculated using:
(V − Vmin ) ⋅ (A
A= max − A min ) + A min
Vmax − Vmin
Where the maximum and minimum heat transfer areas Amax and Amin and the corresponding volumes
Vmax and Vmin are specified. If the level of fill exceeds Vmax then the area is limited to Amax. If the level of
fill falls below Vmin as in a vessel with a dished base, the area is linearized between Amin and zero.
33
V
For V < Vmin A = ⋅ A min
Vmin
The variation of heat transfer area with level of fill is illustrated below.
Reactor capacity
Amax at Vmax
A at Vr
Amin at Vmin
The capacity of a jacket should be entered as the total volume of the jacket including any recirculation
loop. The model assumes the jacket is well mixed. For a recirculating system, the recirculation rate is
assumed to be sufficiently fast for the contents of the recirculation loop to be the same temperature as
the contents of the jacket.
THE PRESSURE CALCULATION
In the default condition, CC-ReACS calculates the pressure in the reactor. It does this by including a
constant volume flash in the equation set. The program holds the reactor volume constant and varies
the reactor pressure until the summation of the vapor volume and the liquid volume equal the reactor
volume. The user may turn this feature off by specifying the reactor pressure. In this case, the
summation of the vapor and liquid volumes will not necessarily equal the reactor volume, unless the user
specifies vapor draw to maintain pressure.
The following points should be noted regarding the pressure calculation:
1. If the pressure is to be calculated, the flowrate of the vapor vent or outlet stream (if present) must be
specified. If not, the problem is under specified. However, this specification can be made explicitly
by the user by scheduling the vapor flowrate, or it can be made implicitly using a PID control system.
An example of the latter would be a pressure control system where the vapor flowrate is adjusted to
maintain a described reactor pressure.
2. Frequently, the initial charge specifications will produce volumes that do not match the vessel
volume. If the pressure is to be calculated, this can produce unwanted results unless certain
conventions are adopted to manage this situation. In CC-ReACS, the following conventions are
adopted:
34
a. If the liquid present exceeds the reactor capacity, an error message is issued and the
simulation will not proceed.
b. If the initial charge is subcooled, then the program will do an adiabatic flash to reset the
temperature and pressure to values which fill the vessel. A warning message will be issued.
c. If the initial charge is two-phase at the specified temperature and pressure, and the sum of the
vapor and liquid volumes is not equal to the reactor volume, an error message will be issued. If
the user chooses to go ahead with the simulation, then the program proceeds as follows:
• The vapor and liquid amounts and compositions are determined.
• The available vapor space is determined by subtracting the liquid volume from the reactor
volume.
AVS = RV - LV
where
AVS = Available vapor space
RV = Reactor volume
LV = Liquid volume
• The “excess” vapor is calculated below:
EV = VV – AVS
where
EV = Excess vapor
VV = Vapor volume of the initial charge
The excess vapor is therefore negative if the initial charge does not fill the reactor vessel.
• The excess vapor is removed from the initial charge so that the vapor volume, VV, exactly
equals the available vapor space, AVS. If the excess volume is negative, this means
adding enough vapor (of the same composition as the initial vapor) to fill the available
vapor space.
JACKET/COIL PRESSURE CALCULATION
CC-ReACS sets the jacket/coil pressure as follows:

1. If the utility stream is a liquid (non-compressible), no pressure calculation is performed. The jacket
pressure is equal to the utility inlet pressure.
2. If the utility stream is compressible, the pressure is recalculated to match the utility volume to the
jacket volume. Since utility vapor rates are generally many times greater than the jacket volume,
this requires that the jacket integration time step be several orders of magnitude smaller than the
flowsheet time step. This adjustment is handled automatically by the program.
3. Stream utilities are modeled as steam traps.
35
RELIEF CALCULATIONS
The CHEMCAD Relief device model is explained in detail in the on-line help system. No effort is made
to repeat that information here. The following points, however, are specific to CC-ReACS and should be
noted.
1. Only the rating calculations can be performed in CC-ReACS dynamically. The size of the relief
valve and/or rupture disk must be specified. CC-ReACS will then calculate the amount, composition
and vapor quality of the material which passes through the vent. This material is then removed from
the heat and material balance. The relief device may be sized based on the CHEMCAD Relief
Device Sizing routine, see the on-line help system for details.
2. The vent inlet pressure is determined dynamically based on vessel contents and heat input. The
valve (disk) backpressure may be specified by the user and is fixed throughout the simulation, or
calculated using a nodes and pipe segments to define the flare header system.
BATCH REACTOR INPUT
Input for the Batch Reactor requires completion of the following dialog boxes:
• The Initial Charge dialog box
• The General Information dialog box
• The Rate Equation Units dialog box
• The Reaction Kinetics dialog box
• The T/Q Profile dialog box
• The Reactor Specifications dialog box
• The External Feed Schedule dialog box
• The Product Draw Schedule dialog box
• The Relief Device dialog box
• The Set Screen Information dialog box
It is not necessary (or even possible) that all of these dialog boxes be completed for every problem.
Obviously, you do not need to complete the Product draw dialog box if you are simulating a strictly
batch process. The bulk of the input is provided through the first four dialog boxes listed above. The
others are used as needed. CC-ReACS will not permit access to those dialog boxes that are not
relevant to the current simulation. The programs “access decisions” are made based upon specifications
made in the General Information dialog box.
36
THE BATCH REACTOR MENU
All of the above listed items are accessed through the Batch Reactor Menu, which appears whenever
you double-click on a batch reactor UnitOp on a flowsheet. To access a dialog box, you simply click on
the appropriate Batch Reactor Menu item. When the dialog box is closed, control will return to this
menu.
A field by field description of the input for each of these dialog boxes is provided below:
THE REACTOR INITIAL CHARGE DIALOG BOX
The Reactor Initial Charge dialog box has the same structure and format as a CHEMCAD stream
dialog box. Only the flow units are amounts instead of rates. This dialog box also follows the same input
conventions as a stream dialog box, therefore:
1. The composition must always be specified. If it is specified as component amounts, then the total
amount is determined by CC-ReACS as the sum of the component amounts. If the composition is
specified as component fractions (mole, mass, or volume), then the total amount must be user
specified.
2. If the specified component fractions do not sum to one the program will normalize them.
3. The user must specify any two of the initial charge’s Temperature, Pressure, and vapor fraction.
From this input the program will calculate the enthalpy of the initial charge.
4. A user specified vapor fraction of one (1.0) is taken to mean the dew point. A user specified vapor
fraction of zero (0.0) is taken to mean the bubble point.
5. Enthalpy cannot be user specified.
37
Please refer to the CHEMCAD User’s Guide for a detailed description of how to complete stream dialog
boxes.
THE BATCH REACTOR GENERAL INFORMATION DIALOG BOX
The Batch Reactor General Information dialog box has three pages, which appear below:
38
GENERAL INPUT
The batch reactor can accommodate any number of simultaneous reactions. For each of these
reactions, the stoichiometry and rate data must be given in the Reaction Kinetics dialog box.
Show plot during simulation:
You may turn the runtime plot on or off. If the runtime plot option is on, then the specific variable plotted
is specified on the Set Screen Information dialog box. Multiple runtime plots can be specified using
the Record Streams and the Record Unit Operations options on the Dynamics Menu.
39
Specify reactor phase:

• liquid (default)
• Mixed phase, reaction occurs in the liquid phase only.
If liquid is selected here, the program assumes that all constituents are in the liquid phase at all times. It
is therefore impossible to have a vapor vent with this option. It is impossible for the program to calculate
the reactor pressure when this option is selected. If the vapor-liquid equilibrium calculation indicates that
a vapor phase is present, CC-ReACS will issue a warning message, but will continue to calculate
concentrations as if everything were in the liquid phase.
If mixed phase is selected, then at each time step the program will determine the contents of the vapor
and liquid phases. Only the liquid phase constituents will be used in the concentration terms and only
liquid phase constituents will be available for reaction. Obviously, then the mixed phase option must be
selected if you want to have a vapor vent or calculate the reactor pressure during the simulation.
Kinetic rate expression:
• Standard (default)
• User-Specified
If standard is selected, the reaction rate calculated using the standard rate expressions (Arrhenius or
Langmuir-Hinshelwood). The details of the Arrhenius equation and the Langmuir-Hinshelwood equation
are provided in the description of the batch reactor model.
If user specified is selected, the reaction rate is calculated using the user specified reaction rate. A full
description of the user added rate facility is described in Appendix II to this manual.
Specify Thermal mode:
The thermal mode defines the assumptions to be made about heat transfer during the simulation.
Options are:
1. Isothermal (default)
2. Adiabatic
3. Specify heat duty
4. Specify fixed time/temperature profile
5. Specify jackets/coils
6. Specify time/heat duty profile
7. Specify vapor rate and P, calc heat duty
Mode 1: Isothermal:
The batch reactor can be isothermal. For this option, the heat duty required to maintain this
temperature will not be calculated for the unit. This option assumes perfect reactor control and
therefore, calculations for heat transfer and temperature control are not made. Entries for these
functions are not permitted. The option requires entry of temperature.
40
Mode 2: Adiabatic:
The batch reactor can also be adiabatic. For this option, CHEMCAD calculates the reaction
temperature for the batch reactor. As in the case of isothermal operation, the reactor control is not
relevant, and control and heat transfer calculations are not performed.
Mode 3: Specified heat duty:
This option is a special form of the adiabatic mode. It requires an entry for heat duty. As in modes
1 and 2, the reactor control system is not specified or used.
Mode 4: Specify time/temperature profile:
The user may fix the temperature of the reaction mass at each time step by specifying the
temperature profile, that is, the temperature as a function of time. A heat duty will be calculated at
each time step. The temperature profile is provided on the T/Q profile dialog box, which is accessed
from the “Batch Reactor Menu”. The input for the T/Q profile is described in detail below.
Mode 5: Specify jackets/coils:
Using this mode heat transfer calculations are made based upon the flow and conditions on the
jacket side (and/or coil side) and the reaction side of the reactor. Although it is not required that a
control system be employed when using this mode, if a control system is to be specified, this mode
(5) must be selected. This requires that the user input the specifications for the control system
calculations. This is done in other menus and equipment.
Mode 6: Specify time/heat duty profile:
This option is similar to Mode 4 above, except that the heat duty/unit time is specified and the
temperature at each time step is calculated. Control is assumed to be perfect. The heat duty profile
is specified on the “T/Q Profile” dialog box (see below).
Mode 7: Specify vapor rate and P/calculate heat:
The user may fix the pressure and a vapor draw schedule to have the program calculate the
required heat duty. A vapor outlet stream must be connected to the reactor for this heat mode. The
vapor draw scheduled may be specified in the Product Draw Schedule menu.
Reaction Temperature:
If mode 1 is selected, then a field will open for the specification of the reaction temperature.
Heat duty:
If mode 3 is selected, then a field will open for the specification of the heat duty. This is the amount of
heat to be added or subtracted to the reactions. Negative indicates cooling. Positive indicates heating.
Pressure:
If you want CC-ReACS to calculate the reactor pressure at each time step, leave this field blank. If you
do not want the program to calculate the reactor pressure at each time step (that is, you want to specify
a fixed pressure for the simulation), then enter the reactor operating pressure.
If pressure is specified:
• For a single liquid phase reactor, all the thermal calculations, such as holdup density, holdup
volume, enthalpy, etc., will be calculated, but no flash calculation will be performed. If holdup
volume is greater than the reactor volume, the program will give an error message and stop the
simulation.
41
• For a two-phase reactor, the program will use the given pressure and temperature to do the
flash calculations. The program will not check the holdup volume in this situation.
• For adiabatic reactors, the same rules apply, except that the temperature must be determined
iteratively.
If pressure is not specified:
• The program will take the temperature and reactor volume and do a flash until the right
pressure is found. That is, the pressure at which the total volume is equal to the volume of
reactor.
• If the user chooses a liquid phase reactor mode, the thermal calculations will not be pressure
sensitive. In this situation, the program will use the bubble point pressure in all calculations.
The program checks the holdup volume, gives error messages and stops the simulation if it is
greater than reactor volume.
SEMI-BATCH INPUT
IF EXTERNAL FEED STREAMS EXIST…

Up to two feed streams may be fed directly to the batch reactor. If feed streams to the reactor exist, then
the user must:
• Draw an inlet stream to one of the top inlet positions on the batch reactor.
• Enter the ID number of the feed stream in the Feed stream number field.
• In the Feed1 (2) option fields, specify whether the feed schedule input is the instantaneous flow
rate or the cumulative feed flow rate.
IF LIQUID IS DRAWN FROM THE REACTOR…
Liquid product stream no.:
If a liquid product is to be drawn from the bottom of the reactor, the user must do the following:
• Draw an outlet stream from the bottom position of the batch reactor icon.
• Enter the ID number of the liquid draw stream in this field.
IF VAPOR IS DRAWN FROM THE REACTOR…
Vapor stream no.:
One vapor outlet stream is permitted on the reactor vessel. That stream must be drawn on the
flowsheet, and its ID number must be specified in this field.
CONVERGENCE INPUT
Integration Method:
The program offers two methods for integrating the reaction equations:
42
• Semi-implicit RK4 method: This is the fourth order, semi-implicit Runge-Kutta method. This
method is the more rigorous of the two methods, but it is slower computationally. For stiff
systems, that is systems where some variables move significantly faster than other variables, it
is necessary to use this method in order to get an accurate answer. Since most chemical
processes are stiff, this is the default.
• Runge-Kutta 4: This is the fourth order Runge-Kutta method. It is an explicit method and is
therefore not suitable for stiff systems. If you have a system where all reactions proceed
slowly, this method can save you significant computation time.
INTEGRATION PARAMETERS…
Step size:
This is the amount of simulated time between integrations. Since CC-REACS uses some form of the
Runge-Kutta method for all integrations, this step size is a starting point. It defines the largest step size
which can be used for integration. Input is required.
Tolerance:
This is the tolerance to be used by the Runge-Kutta method(s) for integration. This input is optional as
the program has a default.
CALCULATED RESULTS
Calculated results for important variables are summarized. Detailed data and plots of variables vs. time
may be prepared from the Results or Plot menus in CC-ReACS.
Reactor Temperature:
Reactor Temperature at the last calculated time step is displayed.
Reactor Pressure:
Reactor pressure at the last calculated time step is displayed.
Wall Temperature:
Reactor wall temperature at the last calculated time step is displayed.
Heat Rate:
The heat duty of the reactor at the last calculated time step. Negative represents heat removed, and
positive represents heat added.
Reaction heat rate:
The heat of reaction at the last calculated time step.
Liquid Level:
Liquid level in the reactor at the last calculated time step is displayed.
Overall Heat:
The overall heat transferred from the reactor is displayed. Negative represents heat removed, and
positive represents heat added.
Overall heat of reactions:
The cumulative heat of reaction for the reactor.
43
RATE EQUATION UNITS DIALOG BOX
The purpose of the Rate Equation Units is to permit the user to specify different engineering units for
the rate equations that are being used in the flowsheet globally. This makes entry of Arrhenius and
Langmuir-Hinshelwood parameters easier. The entry fields are:
Stoichiometrics/Equation Basis:
This option is used to specify whether the stoichiometry and rate equations have a mole or mass basis.
The available options are:
• Use mole basis for stoichiometry and rate equation.
Default mode
• Use mass basis for stoichiometry and rate equation.
This option is useful for biological reactions (stoichiometry becomes mass based), which are
often mass based. It is important to note that with the mass basis option, stoichiometry
becomes mass based.
Time units for rate equations:
0 hours
1 minutes
2 seconds
Volume units:
Volume units are used to specify concentration and reactor size. The volume units may be independent
of global volume units. Options are:
0 cubic feet
1 cubic meters
2 liters
3 cubic centimeters (cc)
Activation Energy and Heat of Reaction Units:
Activation energy units may be selected independently of global enthalpy units. Allowable options are:
0 Btu
1 kBtu
2 MMBtu
3 Joules
4 kJoules
5 MJoules
6 Cal
44
7 kCal
8 MCal
The energy units are based on mole units selected below.
Reference reaction temperature for heat of reaction:
This is the reference temperature for the heats of reaction. This value is given in the same temperature
0 0
units as are being used globally. If this field is left blank, a value of 77 F (25 C) is assumed.
THE REACTION KINETICS DIALOG BOX
The Reaction Kinetics dialog box appears as follows:
This is a “reaction” dialog box and it permits the user to define the stoichiometry and the kinetic
relationship for a reaction. Simply fill in the blanks. The following rules apply:
1. One of the dialog boxes must be completed for each reaction. CC-ReACS knows how many
reactions are present by reading the “No. Reaction” field from the batch reactor General
Information dialog box.
2. CC-ReACS will display one Reaction Kinetics dialog box for each reaction specified in the
Number of Reactions field on the General Information dialog box. The user has three options to
edit reactions utilizing the option buttons at the bottom of the screen:
Edit next reaction: This is default option. Pressing OK when this option is selected will open
the reaction kinetics dialog box of the next reaction.
45
Edit specified rxn: Pressing OK when this option is selected and a reaction number is input
will open the reaction kinetics dialog box of the specified reaction. This option allows scrolling
forward and backwards as well.
Exit Reactions: Pressing OK when this option is selected will stop the kinetics specification
process. The main batch reactor menu will appear.
3. If a standard rate equation is being used, then the program will return to the Batch Reactor Menu
when the user selects the Exit reactions option or after the last reaction dialog box is completed. If
a user defined rate expression is to be used, the program will go to the User Rate Expression
dialog box after the last reaction dialog box is closed or after selecting the Exit reactions option.
After the User Rate Expression dialog box is closed, the program will return to the Batch Reactor
Menu.
The total rate of reaction for a single component in a simultaneous reaction can be calculated using one
of the "standard" rate equations (Arrhenius or Langmuir-Hinshelwood) or it can be calculated using a
user defined rate expression. The form of the Arrhenius and the Langmuir-Hinshelwood equations are
described below. Use of the user defined rate equation facility is described in the appendices.
The Arrhenius / Langmuir-Hinshelwood equations:
−β j
nrx 
a   
nj nj
 −E /(RT) −E /(RT) bk, j 
∑
ri =  Νi, j ⋅ Α j ⋅ e j

⋅ ∏ Ck k,j  ⋅ 1+ ∑ φk, j ⋅ e k,j
k =1   k =1
⋅ Ck 

j =1   
Note: Most users will not have a need for the adsorption terms contained in the
second brackets. Leaving out such data, the rate expression reverts to the
traditional stoichiometric reactant-concentration dependent form with
Arrhenius temperature dependence.
where
ri = Rate of formation for component i, mole/volume-time
i = Subscript for component I
k = Subscript for reactant k
j = Subscript for reaction j
Ni,j = Stoichiometric coefficient for component / in reaction j
Aj = Frequency factor in reaction j
Ej = Activation energy in reaction j
R = Universal gas constant
T = Absolute temperature
Ck = Concentration of reactant k, mole/volume or the partial pressure of reactant k
ak,j = Exponential factor for reactant k in reaction j (Exp. reactor)
n = Number or reactants
nrx = Number or reaction
46
φk,j = Adsorption frequency factor for component k (Adsorp fac) in reaction j

Ek,j = Adsorption energy factor for component k (Adsorp E) in reaction j
βj = Power factor for adsorption sites term for reaction j (Beta factor)
Π = Multiplication operator
bk,j = Adsorption exponential factor for reactant k in reaction j ( Adsorp Exp)
The input fields for the Reaction Kinetics dialog box are described below:
Frequency factor: This is variable Aj in the above equation. This is sometimes called the rate constant
(for isothermal reactions). The units of Aj depend upon the reaction order (the exponential factor).
Activation energy: This is variable Ej in the above equation. It has units of energy/mole.
Beta factor: This is the adsorption exponent Bj in the above equation. It is dimensionless.
Heat of reaction: This is the heat of reaction at system temperature and pressure. The user may
specify the heat of reaction. If not, CC-ReACS will calculate it from the constituent heats of formation.
Whether input or calculated, a negative value indicates an exothermic reaction and a positive value
indicates an endothermic reaction.
FOR EACH COMPONENT PARTICIPATING IN THE REACTION SPECIFY:
Stoichiometric coefficient: This is the stoichiometric coefficient of this component. If this component is
a reactant, it should have a negative value. If a product, it should have a positive value.
Exponential factor: This is the component activity exponent term, akj, in the above equation. In other
words, this is the order of the reaction in this component. If left blank, then if this component is a
reactant, then the exponent; akj is set equal to the absolute value of the stoichiometric coefficient. If this
field is left blank and this component is not a reactant, the exponent, akj, is set equal to 0.0.
Adsorption factor: This is the Langmuir-Hinshelwood adsorption frequency factor, φkj, in the above rate
equation. If left blank, φkj is set equal to zero and no adsorption resistance for this component is included
in the rate expression.
Adsorption energy: This is the Langmuir-Hinshelwood adsorption activation energy, Ekj, used in the
above rate equation. If left blank then Ekj is set equal to 0.0.
Adsorption exponent: This is the Langmuir-Hinshelwood adsorption component exponent, bkj, in the
above rate equation. If left blank, bkj is set equal to 0.0.
Note: It should be noted at this point that if the user is going to specify his/her own rate expression,
when the user selects the Exit reactions option or the last Kinetic Data dialog box (there is one for
each reaction) is closed, then the User Rate Expressions dialog box will automatically open. This
procedure and how to specify user rate expressions is explained in Appendix II.
T/Q PROFILE DIALOG BOX
The purpose of the T/Q Profile dialog box is to enable the user to specify:
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1. A time/temperature profile if the "4 Specify time/temp. profile" thermal mode is selected on the
Batch Reactor General Information dialog box.
2. A time/heat duty profile if the "6 Specify time/heat duty profile" thermal mode is selected on the
Batch Reactor General Information dialog box.
These two dialog boxes are shown below:
The BREA Temperature Profile dialog box:
The BREA Heat Duty Profile dialog box:
The following rules apply when completing these screens:

1. Time is always in hours (as indicated).
2. Specified heat duty values are instantaneous values in the indicated engineering units.
3. Values are interpolated (lively) between given points in time.
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REACTOR SPECIFICATIONS DIALOG BOX
The purpose of the Reactor Specifications dialog box is to specify the geometry, properties for the
materials of construction, heat transfer parameters, and initial conditions for the reactor and any jackets
or coils which might be integral to it. The Reactor Specifications dialog box is flexible and dynamic in
its input collection. The number of pages will depend upon prior specifications such as the thermal mode
and the number of jackets and/or coils to be used. Page one of the dialog box, the “General” page, is
always displayed.
PAGE ONE – GEOMETRY INPUT
Reactor manufacturer:
The user may specify the reactor parameters or choose a commercial reactor from the CC-ReACS
reactor vessel library. To select from the library, the vessel manufacturer must first be selected.
Reactor type:
Select a reactor vessel from the displayed manufacturers list.
Reactor size:
For the selected reactor type, choose a commercially available size from the list displayed.
A list of reactor vessels contained in the library is given in Appendix III.
The fields for reactor volume, reactor diameter, wall thickness, wall density, wall cp, wall thermal
conductivity, base volume, and base area are automatically filled in if a vessel is selected from the
library. The input for and meaning of these fields is explained below.
Reactor volume:
Enter the total volume of the reactor vessel.
49
Reactor diameter:
Enter the Reactor diameter. The reactor diameter is used in conjunction with the reactor volume to
calculate the following values:
• Reactor liquid level
• Heat transfer area
• Inside film heat transfer coefficient
Wall thickness:
Enter the thickness of the vessel wall. This value is used in determining the heat transfer resistance of
the wall and the thermal mass of the reactor vessel.
Wall density:
Enter the density of the reactor vessel wall material. This value is used in determining the thermal mass.
Wall Cp:
Enter the heat capacity of the reactor vessel material. This value is used in determining the thermal
mass of the reactor vessel.
Wall Thermal Conductivity:
Enter the thermal conductivity of the reactor vessel wall material. This value is used in determining the
heat transfer resistance of the reactor wall.
Wall volume
Enter the wall volume. This value is used in determining the heat transfer resistance of the wall and the
thermal mass of the reactor vessel.
# of jackets and coils: Enter the number of jackets and coils (sum of both). This specification will
cause the program to open one additional input tab for each jacket or coil.
Base volume:
The base volume is the volume of material in the base of the reactor, that is, below the straight side of
the reactor. This value is used in determining heat transfer and liquid levels.
Base Area:
Enter the area of the base of the reactor.
Other optional inputs are:
Initial wall temperature: Enter the initial vessel wall temperature if desired. The default is the initial
charge temperature.
Optional for semibatch – Holdup: Enter the holdup for semi-batch operations. If the liquid volume is
greater than this amount, then the excess will go out the bottom stream from the reactor.
50
PAGE TWO – PROCESS SIDE
Specify process side heat transfer coefficient:

As discussed above, heat transfer from the reactor is calculated as follows:
Q = U⋅ A ⋅ ∆ T
1
U=
1 xw 1
+ fi + +f +
hi k w o ho
where
Q = Heat transfer
A = Heat transfer area
∆T = Temperature of the reaction mass minus bulk temperature of the jacket fluid
hi = The film heat transfer coefficient at the inside of the reactor wall
fi = The fouling resistance at the inside of the reactor wall
xw = Reactor wall thickness
kw = Reactor wall thermal conductivity
fo = The fouling resistance on the outside (jacket side) of the reactor wall
ho = The film heat transfer coefficient at the outside (jacket side) of the reactor wall
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hi may be specified by the user if desired, but in the default condition, it is calculated by the program
using the Seader-Tate equation. Xw and kw are always specified although kw has a default value of 0.3
0
Btu/hr-ft F (carbon steel).
Reactor /Jacket hi-j:
This is the reactor side film coefficient (hi above) for heat transferred from the reaction mass to a jacket
or outside coil fluid. If the user makes an entry here, the value entered will be used to calculate U and
CC-ReACS will not calculate hi-j. If this field is left blank, CC-ReACS will calculate hi-j.
Reactor /Coil hi-c:
This is the reactor side film coefficient (hi above) for heat transferred from the reaction mass to an inside
coil fluid. If the user makes an entry here, the value entered will be used to calculate U and CC-ReACS
will not calculate hi-c. If this field is left blank, CC-ReACS will calculate hi-c.
Reactor fouling (reactor side):
This value must be input by the user because the default fouling resistance is 0.
IF hi-j AND hi-c IS NOT INPUT, ENTER THESE FIELDS:
Impeller/Anchor agitator:
Identify general agitator type.
Impeller diameter:
If the values of hi-j and/or hi-c are to be calculated by the program, data on the impeller/agitator will be
required. The impeller diameter is used in determining the Reynolds number at the wall. This in turn is
used when calculating the film coefficient.
Impeller speed (Hz):
Enter the speed of the impeller. As explained above in “Impeller diameter” this is needed to calculate the
reactor side film coefficient.
Motor power:
Enter the motor power if known. This value is optional but will be included in the heat balance if
provided.
Min. volume impeller:/Min. volume anchor: If a reactor vessel is selected from the database, values
are displayed in these fields. These values however are not used in any calculations.
Ambient Heat Loss: Coefficients U and A.
If the user enters U_loss (overall heat transfer coefficient from the reactor to the atmosphere) and A_loss
(heat transfer area for the loss to the atmosphere) (below), then CC-ReACS will calculate a heat loss
from the reactor to the environment and include this in the heat balance.
Ambient temperature:
Enter the ambient temperature for the heat loss calculation (Q = U_loss ⋅ A_loss ⋅ ∆T). The default is
0
70 F.
Seider-Tate correlation: The Seider-Tate correlation is used to calculate the heat transfer film
coefficient at the reactor wall (in the case of jackets or external coils) or on the process side of an
internal coil. Coefficients a, b, c and f must be supplied for the calculation.
52
FOR JACKETS AND EXTERNAL COILS: The Seider-Tate equation for the reactor side film heat transfer
coefficient at the reactor wall is:
c
 µ 
Nu = f ⋅ Rera ⋅ Pr b ⋅  

 µw 
a, b, c and f are a function of which agitator is used. (See above.) Therefore, to calculate hi-j, these
fields must have entries. The defaults values are, a = 0.66, b = 033, c = 0.14, and f = 0.36.
FOR INTERNAL COILS: The Seider-Tate equation for hi-c is exactly the same as for hi-j (See above,
but the parameters a, b, c, and f are different.) These parameters are a function of which impeller is
used.
JACKET/COILS SPECIFICATIONS DIALOG BOX
The purpose of these pages is to allow the user to specify the relevant geometry and heat transfer
parameters for jackets and coils. Since a given vessel may have more than one jacket and/or coil, one
page will appear for each jacket or coil.
The Jacket/Coils page appears as below:
Jackets are assumed to be well mixed. A jacket may cover the base and walls of the vessel, or just a
part of the wall. An external coil is considered to be a type of jacket. Coils are modeled as a series of
well mixed sections in which liquid flows from the bottom upwards. Jackets and external coils are
attached to the external wall of the reactor. Internal coils are in direct contact with the reaction mass.
Each coil is modeled as a series of well mixed sections.
53
Jacket/Coil type:
This drop-down dialog box is used to identify the Jacket/Coil type. The available choices are Internal
coil, Dimpled/Half Pipe/External coil, Unbaffled Jacket, or Jackets with agitating nozzles. This
specification tells CHEMCAD which heat transfer equations to use on both the reactor and service side.
Each Jacket/Coil type requires specific geometric information to be input by the user.
Internal Coil: Coil total volume, Coil height, Coil diameter and Coil tube
diameter.
Dimpled/Half Pipe/External coil: Jacket total volume, Jacket height, Flow area and Wetted
perimeter.
Unbaffled Jacket: Jacket total volume, Jacket height, Jacket annulus and Inlet
diameter.
Agitating Nozzle Jacket total volume, jacket height, Jacket annulus, circulating
nozzle diameter, number of inlet nozzles, nozzle type.
All jackets and external coils on the reactor have a common wall with the reactor and therefore share the
same film heat transfer coefficient inside the reactor. Internal coils are not in contact with the reactor
wall and individual heat transfer correlation may be specified for each internal coil.
Heat Transfer area:
Each jacket has a heat transfer area dependent upon the level of fill in the reactor. The jacket may cover
the base and walls of the vessel, the base only or the wall only. The user must specify the minimum and
maximum heat transfer areas and the minimum and maximum reactor volumes that correspond to these
areas for each Jacket/Coil specification.
The area for heat transfer is calculated using:
A=
(V − Vmin ) ⋅ (A − A )+ A
(Vmax − Vmin ) max min min
Where the maximum and minimum heat transfer areas Amax and Amin and the corresponding volumes
Vmax and Vmin are specified. If the level of fill exceeds Vmax then the area is limited to Amax. If the level of
fill falls below Vmin as in a vessel with a dished base, the area is linearized between Amin and zero.
V
for V < Vmin A = ⋅ A min
Vmin
Utility Stream definition:

Each jacket or coil may have up to three service fluids passing through it. These service jacket/coil side
fluids each originate in a flowsheet stream called the originating (orig.) utility stream (referred to the data
entry screen) as the “Origin of utility stream n” (where n is 1, 2 or 3). Normally, this stream will go into a
control valve and emerge with a new stream number. This stream then enters a PID controller UnitOp
and emerges with yet another stream number. More complex arrangements are also common and
permitted. Eventually, the utility fluid enters the jacket/coil via a stream going directly into the jacket/coil
which is called the utility inlet stream. On the data entry screen, this is called the “Utility stream n”
(where n is 1, 2 or 3).
54
Jacket side heat transfer coefficient (optional):

CC-ReACS will calculate the service side film heat transfer coefficient unless the user overrides the
program by specifying his/her own. Any combination of specified and calculated film coefficients is
allowed so whenever a field is left blank, CC-ReACS will calculate the coefficient.
Jacket/Coil fouling:
Jacket/coil fouling resistance.
Pressure drop:
Utility stream pressure drop due to flow through jacket/coil.
Initial Conditions:
The user has the option to define the initial pressure, the initial temperature, and/or the initial liquid
fraction in the jacket or coil. If any of these fields are left blank, the following defaults are used:
i. The pressure of the first utility stream to enter the jacket/coil;
ii. The temperature of the first utility stream to enter the jacket/coil;
iii. The initial liquid fraction is taken to be 0.0 if the first utility is a gas and 1.0 if the first utility is a liquid.
For jacket heat loss to ambient (optional):
If entries are made in these fields, then CC-ReACS will calculate the heat loss from the jacket fluid to the
atmosphere using the following equation:
(
Q _ Loss = U_loss ⋅ A_loss ⋅ Tj,b − Ta )
where
Tj,b = Jacket bulk fluid temperature
Ta = The ambient temperature entered on the “Reactor Specifications” screen.
0
Default = 70 F.
EXTERNAL FEED SCHEDULE DIALOG BOX
If there is a feed to the reactor, as there is in semi-batch operation, then the feed rate and timing must be
either calculated by the control system, or scheduled by the user. The External Feed Schedule dialog
box is for the purpose of providing feed schedules. It will not open unless the presence of a feed stream
is indicated on the General Information dialog box. The composition and thermodynamic condition (as
well as an initial flowrate) must be entered in the external feed stream.
It is possible to have multiple feeds, so one feed schedule dialog box per feed will appear.
An alternative way of scheduling a reactor feed is to use a ramp controller.
55
Feed Rate Unit:

Regardless of how the originating feed stream is specified, the feed schedule may be in mole, mass, or
volume units. The global engineering units system is used.
Enter the time (from time 0, not duration) and the feed rate at that time for each set of fields. Do this as
often as desired. CC-ReACS will interpolate between adjacent points to determine the flowrate at each
time step. This means that the starting and ending times of step functions must be specified, but only
the times of changes must be entered for ramp functions.
PRODUCT DRAW SCHEDULE DIALOG BOX
If a vapor or liquid stream is taken from the reactor, the user may want to schedule the flow through
these draw streams. If so, then the Product Draw Schedule data entry screen must be completed. It is
shown below and operates exactly the same way as the “External Feed Schedule” data entry screen
described above.
56
SETTING UP SCHEDULES AND PROFILES IN CC-REACS
The Batch Reactor UnitOp enables the user to schedule certain variables. By scheduling a variable,
we mean that even though the variable is non-constant, we are going to fix its value at each point in
time. A typical example would be a reactor feed, which is shut off three hours into the batch run.
Variables may be scheduled as stepped (constant over a specified period of time) or as ramped (varying
linearly over a specified period of time).
The following variables may be scheduled from within the batch reactor UnitOp:
1. Reactor operating temperature
2. Reactor heat duty
3. Reactor feeds
4. Reactor liquid draws
5. Reactor vapor draws
Since the input procedure for all of these is similar, they are all described together even though they
appear in different orders on the Batch Reactor Menu. First a general description of the CHEMCAD
scheduling conventions is given, then input information specific to each variable is discussed.
SCHEDULING INPUT CONVENTIONS AND PROCEDURES
1. The Schedule Parameters dialog boxes have a Flow rate units list that enables the user to
specify the units of a feed or draw stream.
57
The available options are mole, mass, volume, maintain holdup (for liquid draws only) and draw to
keep pressure constant (for vapor draws only). The engineering units used are the same as the
global flowsheet units.
2. The Schedule/Profile dialog boxes each have a list of “time” fields and “variable”. The units for
the time and the variable will be consistent with the global engineering units and are displayed on
this form.
The scheduling conventions used by the Schedule/Profile dialog box are as follows:
a. The variable value is zero until the time of the first point entered on the schedule.
b. Between schedule points a linear interpolation of the variable is always performed.
c. Therefore, if the following points are entered on a schedule;
Time, hr. Variable Value
1 100
3 50
Then at time equals two hours, the variable equals 75.
Likewise, if the following points are entered on a schedule;
Time, hr. Variable Value
1 100
3 100
3 50
Then, at time equals 2 hours, the variable value is 100. In addition, from time equals more than
3 hours to the end of the simulated batch run, the variable value will be 50. With 3 hours, the
variable value is 100.
SPECIAL POINTS REGARDING INDIVIDUAL SCHEDULE/PROFILE VARIABLE
1. The Temperature Profile parameters dialog box

• To access this dialog box, the thermal mode on the General Information dialog box must be
set to “4 Specify time/temp. profile.”
• The temperature units used will always be the global engineering units for temperature.
2. The Heat Duty Profile Parameters dialog box
• To access this dialog box, the thermal mode on the General Information dialog box must be
set to “6 Specify time/heat duty profile”.
• The heat units used will always be the global engineering units for energy.
58
3. The External Feed Schedule Parameters dialog box

• To access this dialog box, the flowsheet must have streams going to the process feed inlet
points on the batch reactor UnitOp icon.
• The feed flowrate engineering units will be consistent with the global engineering units used for
the mole/mass, but will reflect the Feed rate unit’s section. For example, if lb.-moles have
been selected for the global mole/mass engineering units, but the user has selected mass units
for the feed schedule, then lbs./unit time will be the units used when specifying the schedule.
• It is not necessary to schedule constant feed. Like any other stream in the flowsheet, a feed
stream must be completely specified. Therefore, it will have a flowrate of it’s own and this
flowrate will be used if no feed schedule is given.
• If the feed stream flowrate and the scheduled feed flowrate are not consistent, the schedule
governs.
4. The Liquid Draw Schedule Parameters dialog box
• To access the Liquid Draw Parameters dialog box, there must be a process liquid stream
coming from the batch reactor icon on the flowsheet.
• The liquid draw flowrate engineering units will be consistent with the global engineering units
used for the mole/mass (see EngUnits/Current Units), but will reflect the Draw Rate Units
selection. For example, if lb.-moles have been selected for the global mole/mass engineering
units, but the user has selected mass units for the draw schedule, then lbs./unit time will be the
units used when specifying the schedule.
• Liquid draws must always be specified on the Liquid Draw Schedule dialog box.
5. The Vapor Draw Schedule Parameters dialog box
• To access the Vapor Draw Schedule Parameters dialog box there must be a process vapor
stream coming from the batch reactor icon on the flowsheet.
• The vapor draw flowrate engineering units used will be consistent with the global engineering
units for the mole/mass (see EngUnits/Current Units), but will reflect the Draw Rate Units
selection. For instance, if lb.-moles have been selected for the global mole/mass engineering
units, but the user has selected mass units for the draw schedule, then lbs./unit time will be
units used when specifying the schedule.
• In order to be able to schedule a vapor draw, you must have a vapor vent (outlet). To have a
vapor vent, you must have vapor. And in order to have CC-ReACS calculate vapor generation,
the Reaction Mixture Phase Option on the General Information dialog box must be set to
VL two phase, liquid phase reaction.
• If the vapor draw is scheduled, then the Pressure on the General Information dialog box
must be input. A specified vapor draw means that the vapor generated may not equal the
vapor withdrawn. In such a situation, the pressure inside the reactor vessel will fluctuate unless
thermal mode 7 (Specify vapor rate and P,calc duty) is selected, then the pressure will remain
constant as specified.
59
• It is not necessary to schedule a vapor draw. If the reactor vessel pressure is fixed by the user,
then the Draw Rate Units option on the Vapor Draw Schedule Parameters dialog box must
be set to Draw to keep P constant. In this case, the pressure will be fixed and at each time
step and the program will flash the contents of the reactor to determine the amount of vapor
and liquid present. Any vapor in excess of the calculated available vapor space will exit through
the vapor vent.
RELIEF DIALOG BOX
The Batch Reactor Relief dialog box enables the user to include the relief device calculations into the
batch reactor simulation. If this dialog box is completed, the vent flow calculations will be performed
provided relief conditions occur.
The relief calculations are handled differently than are normal vapor product draws. This has the
following implications for the batch reactor simulation:
1. When the relief analysis is included in the simulation, the fluid entering the vapor vent may be all
vapor or it may be two-phase (vapor-liquid). The composition of the two phases are computed and
the resulting two-phase vent fluid is subtracted from the material in the reactor. The impact of this
vent loss is completely accounted for in the heat and material balance.
2. In CC-ReACS, the relief device is in a rating mode (the device may be sized using CHEMCAD, see
the CHEMCAD help system documentation for details). This means the relief device must be fully
specified. During the simulation, the amount of fluid which will pass through the vent under the
prevailing conditions will be computed.
3. No fluid will exit through the vent unless vapor is generated. This requires that the Reaction
Mixture phase option on the General Information dialog box must be set to VL two phase,
liquid phase reaction.
60
4. Since:
a. The vent restricts the amount of material which can exit the vessel; and
b. Vapor may be generated continuously; and
c. The conditions in the reactor may be changing drastically during the simulation; and
d. The volume of vapor generated may not equal the volume of fluid exiting the vessel.
The pressure in the reactor must be variable. In order to permit this in CC-ReACS, the Pressure option
on the General Information dialog box must be left blank.
The relief device methods and required input are described elsewhere in this manual and no attempt is
made to reproduce that explanation here.
BATCH REACTOR RUN TIME PLOT OPTIONS DIALOG BOX
The user may select which plots he/she wants to be displayed during the simulation. For instance, the
reactor bulk temperature can be plotted on a function of time. These "runtime plots" can be selected at
two levels: (1.) from within a unit operation dialog box; or, (2.) from the Dynamics menu. Multiple runtime
plots can be displayed during the simulation, but only one per unit operation can be selected from a
UnitOp dialog box. The rest must be selected from the Dynamics menu. Up to six runtime plots can be
displayed at a time.
Clicking on the Set screen information button on the Batch Reactor Menu will display the Batch
Reactor Run Time Plot Options dialog box, like so:
This dialog box will allow you to specify the contents of one of the runtime plot windows displayed.
Time unit:
The time axis of a dynamic plot may be displayed in hours, minutes, or seconds. The user chooses
here.
61
Plot Y scale:
The Ymin and Ymax fields will limit the range of the plot when they are entered.
Composition:
This window provides a list of component values to be plotted. These include mole fraction, mass
fraction, volume fraction, rate of formation, etc.
Enter the components to be plotted:
If a property was selected in the composition window above, then the user must identify which
components are to be displayed. These components are identified by position in the stream list. Up to
20 components are allowed. Each component may have its values exaggerated or dampened for
display by entering a scaling factor. The default is 1.0 (no exaggeration/dampening).
Other Plots:
The user may also plot any of the items listed on the right hand side of the screen by checking the box
next to the desired field. Variable plots may be combined as desired, but it is desirable that units be kept
consistent.
DYNAMIC COLUMN MODELS
OVERVIEW
CC-DCOLUMN provides three different dynamic distillation models. Figure 1 provides a pictorial
summary of the dynamic columns available:
Figure 1
62
These models can be used in simple simulations without control system (assuming a perfect control
scheme) or in more complex studies with control systems.
The dynamic models of SCDS, TPLS and TOWR are extensions of their steady state models. Therefore
it is assumed the user is already familiar with the specification, topology, convergence of these models
common to CC-STEADY STATE. In this section we will discuss the dynamic features and specifications
of the SDCS, TPLS and TOWR models. The SCDS distillation UnitOp can also perform dynamic
calculations with mass transfer models.
DYNAMIC COLUMNS INPUT
After inputting or editing steady-state specifications, a dynamic column requires the completion of the
following dialog boxes:
! The General Information dialog box
! The Startup Parameters dialog box
! The Startup Charges dialog box
! The Column Holdups dialog box
! The Specs dialog box
! The Reflux control dialog box
! The Column Metal Heat Transfer dialog box
! The Record stages dialog box
! The Plot Options dialog box
It is not necessary that all of these dialog boxes be completed for every problem. Obviously you do not
need to complete the Startup Charge dialog box if you are simulating a process from steady-state
condition. CC-DCOLUMN will not permit access to those dialog boxes that are not relevant to the
current simulation. CC-DCOLUMN “access decisions” are made based upon specifications made in the
General Information dialog box.
THE DYNAMIC COLUMN MENU
All of the above listed items are accessed through the Dynamic Column Menu, which appears whenever
you finish editing steady-state specifications of SCDS, TPLS, TOWR and the dynamic mode of CC-
DCOLUMN is turned on. To access a dialog box, you simply click on the appropriate Dynamic Column
Menu item. When the dialog box is closed, you will return to this menu.
63
A field description of the input for each of these dialog boxes is provided below:
THE GENERAL INFORMATION DIALOG BOX
The General Information dialog box is used to specify whether the simulation begins at startup or
steady state condition; if startup is to be wet or dry; and what type of holdup and pressure calculations
are to be performed.
Initial Column Conditions

Specify if the simulation is to begin from steady state or from startup conditions. If it is to begin from
startup, the user must also identify whether it is to be a dry or wet startup.
If the simulation is to begin from a steady state condition, a steady state simulation must be run before
the dynamic simulation is executed (a license of CC-STEADY STATE is required). The program will
take the existing steady state results (and specifications) as starting point for the dynamic simulation.
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If the simulation is to begin from startup conditions, then some initial liquid must be defined on the
Startup Charge dialog box. This is true for both dry and wet startup. In both cases, this liquid is the
initial charge in the bottom of the column. For wet startups the composition, temperature, and pressure
of the starting liquid on the trays is assumed to be the same as the charge in the bottom. The amounts
are determined from the holdups.
Note that during startup calculations, the column does not have a top or bottoms product.
Tray holdup calculation
These fields are used to define how vapor and liquid holdups are to be determined during the simulation.
Vapor holdups can only be calculated calculation if variable holdup is selected for the liquid phase. The
default is to ignore the holdups in both phases.
Liquid holdup can be constant, variable, or ignored (assumed to be zero). Variable holdup may be
ignored or calculated.
Constant Liquid Holdup
The user must specify the amounts of the holdups if constant holdup is selected. This is done
on the Column Holdups dialog box. These amounts can be specified in mass, mole, or volume
units and can be different on every stage if desired.
Variable Liquid Holdup
The program calculates variable holdups. This calculation is a function of tray (or packing) type
and geometry. Therefore, this information must be specified for the calculation to proceed.
These specifications are made under the Column Holdups option of the Dynamic Column
menu.
Vapor Holdups
Vapor holdups can be included in the calculation (if variable liquid holdups was selected) or
ignored (assumed to be zero). If they are included, they are always assumed to be constant
volume. The volume is determined from the column geometry.
Pressure Calculation
The column pressure can be fixed by the user or calculated by the program. If it is to be calculated by
the program, then variable liquid holdups must be selected above, and the column geometry must be
specified. Column geometry is specified using the Column Holdups option of the Dynamic Column
Menu.
The pressure calculation matches the fluid volumes to the column geometry and includes the tray (or
packing) pressure drop. The program calculates tray and packing pressure drops.
Display plot during simulation
To plot results of the simulation on the screen during the simulation, place a check mark in this box. The
data to be displayed is chosen in the Plot Options dialog.
Record frequency
This is the number of time steps between saving of the results. If the simulation integration time step is
one minute and the record frequency is five, the results will be saved every five (simulated) minutes.
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Include Column Metal Heat Transfer

It is possible to include in CC-DCOLUMN’s calculations ambient heat losses/gains. If the simulation will
take heat transfer into account, then check this option. If you do so, the Metal Heat Transfer dialog box
will be available on the Dynamic Column Menu.
Use Operator Training Algorithm
CC-DCOLUMN as a powerful and flexible dynamic simulation tool can work as a calculation engine for
operating training systems and / or realtime models of columns. This option allows OTS systems to
interact with CC-DCOLUMN.
THE STARTUP PARAMETERS DIALOG BOX
The Startup Conditions dialog box is used to specify startup time and conditions. Obviously this dialog
box is used only when a startup is to be simulated.
The specifications made on this dialog box apply only to the startup period. All fields on this screen are
required.
Duration Time
Define the duration of the startup period here.
Reboiler heat duty
During the startup time, the reboiler duty will be fixed at the value provided in the Reboiler heat duty field.
If you want to vary this value during startup, you can use the RAMP Controller UnitOp to schedule it.
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Accumulator Holdups
The user must also specify the initial and maximum condenser accumulator holdups during startup.
Accumulator holdup unit
Choose the base units for the condenser accumulator holdup specification. Options are mass
of holdup, moles of holdup, volume of holdup, or liquid level in the condenser accumulator.
Maximum and Initial holdup
Accumulator liquid will start at the Initial holdup value and rise to the Max accumulator holdup
value.
Between these two values there will be no reflux to the column. Once the maximum holdup
value has been reached, the reflux to the column is any amount in excess of the maximum
holdup. This is the total reflux simulation.
Pressure Calculation
Pressure during the startup period can be fixed or variable. Variable pressure is calculated by CC-
DCOLUMN and requires specification of the column geometry.
This specification is independent from whether the pressure is fixed or calculated during the simulation
(as per the General Information dialog). You may have the pressure calculated during the startup
portion of you simulation and fixed at a specified value for the remainder of the simulation. The reverse
is also possible. There is no restriction on the combination of methods for the startup pressure
calculation and the initial conditions pressure calculation.
STARTUP CHARGE
The column startup charge dialog has the same structure and format as a CC-STEADY STATE stream
dialog box. Only the flow units are amounts instead of rates. This dialog box also follows the same input
conventions as a stream dialog box, therefore:
1. The composition must always be specified. If it is specified as component amounts, then the total
amount is determined by CC-DCOLUMN as the sum of the component amounts. If the composition
is specified as component fractions (mole, mass, or volume), then the total amount must be user
specified.
2. If the specified component fractions do not sum to one CC-DCOLUMN will normalize them.
3. Two (but only two) of the thermodynamic properties, temperature, vapor pressure and pressure;
must be specified by the user. Any combination is acceptable. From these two (plus the
composition) the program will initialize the charge (i.e., calculate the third plus enthalpy).
4. A user specified vapor fraction of one (1.0) is taken to mean the dew point. A user specified vapor
fraction of zero (0.0) is taken to mean the bubble point.
5. Enthalpy cannot be user specified.
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Please refer to the CC-STEADY STATE User’s Guide for a detailed description of how to complete
stream dialog boxes.
THE COLUMN HOLDUPS DIALOG BOX
The Column Holdups dialog box will be only available if the Constant liquid holdup or Variable liquid
hold up option was selected in the General Information dialog box. If one of these options was
selected, then the Column Holdups dialog box must be completed.
If variable liquid holdups are to be used, the column layout must be specified. This is done using a set of
dialog boxes constructed for this purpose. Exactly which dialog boxes appear depends on what device
is selected for mass transfer; i.e., valve trays, bubble cap trays, or sieve trays. These dialog boxes
appear when you close the Specify Column Holdup dialog box. Entries in the Specify Column Holdup
dialog box are unnecessary. Just close this dialog box. The program will prompt you through the rest of
the input.
Variable liquid holdup can only be used for simulating trayed columns. Packed columns are assumed to
have constant liquid holdup.
Select holdup unit

Holdup units can be in mass, mole, or volume units. Selections are made by opening the list in the field
and then clicking on the desired option.
Condenser holdup
Condenser holdup is the total amount of liquid in the condenser and its’ accumulator.
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Stage holdup
Stage holdup is the total amount of liquid on each stage. The number of stages is specified by the user
on the column’s main specifications dialog. The total stage holdup is this number of stages times the
stage holdup value input here.
Reboiler holdup
Reboiler holdup is the amount of liquid in the bottom of the column plus the liquid in the reboiler plus the
liquid in the reboiler accumulator vessel (if any).
Specify a Holdup Profile
Stage holdups can be specified stage-by-stage if desired. To do this place a check mark in the Specify
a Holdup Profile field. When this dialog box is closed, the Stage Holdup dialog box will open. On this
dialog box specify the key stage numbers and holdup values. Holdups for omitted stages are
determined by linear interpolation between those stages provided.
Dead Time per stage (optional)
This option allows the user to directly specify additional stage dead time. The user specifies the duration
of the time delay which the stages experience.
THE DYNAMIC COLUMN SPECIFICATIONS DIALOG BOX
The dynamic column specifications dialog box has two pages, which appear below:
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CONDENSER INPUT
Condenser holdup option

Condenser holdup can be variable even if tray holdup is constant.
If condenser holdup is constant, then the condenser is assumed to operate according to the condenser
specification from the steady state column specifications page. At each time step, reflux and distillate
are (instantly) recalculated to match the condenser specification.
For example, if:
a. A distillate purity specification is made on the Specifications page of the Distillation Column
(SCDS, TPLS, TOWR) dialog box, and
b. Constant condenser holdup is specified on the Condenser page of the Dynamic Column
Specifications dialog box, then
During the dynamic simulation, the program will hold the distillate purity constant at the value
specified in item a, above. The reflux flowrate will be adjusted at each time step to maintain this
purity, and the constant holdup.
For Variable Condenser holdup, the specifications on this screen (reflux and distillate) will control the
condenser. The steady state column specifications page condenser spec will be ignored. For
example: if the user specifies a top purity in the steady state column, variable holdup for the condenser,
and a reflux rate and distillate rate…the purity specification will be ignored.
Condenser holdup liquid is considered to be in a vessel. The dimensions of this vessel may be specified
in the Optional level specifications fields shown at the bottom right of the dialog box. For variable
holdup, entering the vessel geometry allows calculation of liquid level in the condenser (based on
holdup).
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Reflux specification
For constant condenser holdup, the program calculates reflux to maintain holdup.
For variable condenser holdup, the reflux rate may be either fixed or controlled. The user must either
specify a fixed reflux flowrate or set up a control system to adjust it dynamically.
A fixed reflux flowrate can be specified in mass, mole, or volume units. The selection is made from the
list in the Reflux specification field. The numerical value of the reflux flowrate is given in the Reflux
rate field.
Select by control valve to use controlled reflux. The reflux control valve and PID controller are then
specified in the Reflux Control dialog.
Liquid distillate specification
For constant condenser holdup, the liquid distillate is calculated according to the specifications for the
condenser operation (see above Condenser holdup option…).
For variable condenser holdup, the flow rate of liquid distillates must be either fixed or set by control
valve. That is, the user must either specify a fixed flowrate or use a control valve (and control system) to
adjust distillate flow dynamically.
A fixed distillate flowrate can be specified in mass, mole, or volume units. The selection is made from
the list in the Liquid distillate specification field. The numerical value of the reflux flowrate is given in the
Distillate rate field.
Distillate control is performed using an external control system. The control system is specified and
calculated outside the dynamic column UnitOp using the PID Controller and the Control Valve UnitOp
modules. The flowsheet ID number of the liquid distillate control valve must be entered in the Distillate
Control Valve ID Number field of the current dialog box. Note: the distillate control valve UnitOp can be
run without use of a PID Controller.
For a condenser with a UA specification (optional specification)
If a condenser control system is being used, the user has the option of simulating the condenser
operations using UA specifications and a utility control system. Those specifications are made in this set
of fields.
The utility stream inlet and outlet ID numbers and the utility stream control valve ID number must
be specified. The program uses these to determine the utility flowrate and properties.
The utility pressure drop specification is optional. If entered the utility outlet pressure will be set to its
inlet pressure minus this value.
The condenser U is the overall heat transfer coefficient. It must be specified by the user.
The condenser A is the heat transfer surface. It also must be specified by the user.
Optional level specifications
If variable condenser holdup is to used, these fields may be entered. Variable condenser holdup is
treated as if all the condenser liquid is kept in a vessel.
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These specifications only describe the vessel dimensions and liquid level. The level specifications are
only useful when used in conjunction with a level control system.
Orientation – The vessel may be horizontal or vertical. This specification will impact when the
accumulated condenser liquid exceeds its level specification.
Head type – Vessel heads can be ellipsoidal, hemispherical, bumped, or flat. This will affect when the
level specification is exceeded.
Radius/depth head ratio – The head ratio will determine the amount of liquid held by the vessel head.
This will influence the vessel liquid level. If this field is left blank, the program will use default values.
Diameter – This is the inside diameter of the vessel.
Cylinder length – This is the tangent to tangent length of the vessel.
Initial liquid level – This is the liquid level at the start of the simulation. This is from the bottom of the
head, for a vertical vessel.
REBOILER INPUT
Reboiler holdup can be variable even if tray holdup is constant.
If reboiler holdup is constant, then the reboiler is assumed to operate according the reboiler specification
from the steady state column specifications page. At each time step, bottoms flowrate (instantly)
recalculated to match the reboiler specification.
For example, if;
a. A bottoms purity specification is made on the Specifications page of the Distillation Column
(SCDS, TPLS, TOWR) dialog box, and
b. Constant reboiler holdup is specified on the Reboiler page of the Column Specifications
dialog box, then
During the dynamic simulation, the program will hold the bottoms purity constant at the value
specified in item a, above. The bottoms flowrate will be adjusted at each time step to maintain
this purity, and the constant holdup.
For Variable reboiler holdup, the specifications on this screen (reflux and distillate) will control the
reboiler. The steady state column specifications page reboiler spec will be ignored. For example: if the
user specifies a bottom purity in the steady state column and variable holdup for the reboiler…the purity
specification will be ignored.
Variable reboiler holdup is treated as if all the liquid is kept in a vessel. This is similar to reality, since the
bulk of the "reboiler accumulator" liquid is held in the bottom of the column vessel. The dimensions of
this vessel may be specified in the optional level specifications fields. For variable holdup, entering
the vessel geometry allows calculation of liquid level in the reboiler (based on holdup).
Bottoms rate specification
For variable reboiler holdup, the bottoms rate may be either fixed or controlled. The user must either
specify a fixed bottoms flowrate or set up a control system to adjust it dynamically.
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A fixed bottoms flowrate can be specified in mass, mole, or volume units. The selection is made from
the list in the Bottoms rate specification field. The numerical value of the bottoms flowrate is given in
the Bottoms rate field.
Bottoms flowrate control is performed using an external control system. The control system is specified
and calculated outside the dynamic column using PID Controller and the Control Valve UnitOp modules.
The flowsheet ID number of the bottoms control valve must be entered in the Bottoms Control Valve ID #
field of the current dialog box. Note: the bottoms control valve UnitOp can be run without use of a PID
Controller.
For a reboiler with a UA specification
If a reboiler control system is being used, the user has the option of simulating the reboiler operations
using UA specifications and a utility control system. Those specifications are made in this set of fields.
The utility stream inlet and outlet ID numbers and the utility stream control valve ID number must
be specified. The program uses these to determine the utility flowrate and properties.
If a thermosyphon reboiler is to be simulated, the recirculation rate must be specified in the
Thermosyphon Recirculation Rate field.
The utility pressure drop specification is optional. If entered the utility outlet pressure will be set to its
inlet pressure minus this value.
The reboiler U is the overall heat transfer coefficient. It must be specified by the user.
The reboiler A is the heat transfer surface. It also must be specified by the user.
Optional level specifications
If variable reboiler holdup is to used, these fields must be entered. Variable reboiler holdup is treated as
if all the reboiler liquid is kept in a vessel.
These specifications only describe the vessel dimensions. The level specifications are only useful when
used in conjunction with a level control system.
Orientation – The vessel may be horizontal or vertical. This specification will impact when the
accumulated condenser liquid exceeds its level specification.
Head type – Vessel heads can be ellipsoidal, hemispherical, bumped, or flat. This will affect when the
level specification is exceeded.
Radius/depth head ratio – The head ratio will determine the amount of liquid held by the vessel head.
This will influence the vessel liquid level. If this field is left blank, the program will use default values.
Diameter – This is the inside diameter of the vessel.
Cylinder length – This is the tangent to tangent length of the vessel.
Initial liquid level – This is the liquid level at the start of the simulation. This is from the bottom of the
head, for a vertical vessel.
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THE REFLUX CONTROL DIALOG BOX
This page is used to describe the Reflux control valve. The input is similar to that for the Control Valve
unit operation (CVAL) and is described below.
The control valve calculates the flowrate through the valve based on the input signal it receives from a
controller. The control valve can handle compressible and incompressible flow as well as critical and
sub-critical flow. The control valve calculates the following variables at each time step:
1. The valve position.
2. The flow through the valve.
The flowrate of the inlet and outlet streams will be reset to the control valve calculated flow.
The Reflux Control dialog box will be only available if following specifications were made:
1. The Variable Holdup option was selected on the Condenser Specifications page of the Dynamic
Column Specifications dialog box.
2. The By Control Valve option was selected for the Reflux specifications on the Condenser
Specifications page of the Dynamic Column Specifications dialog box.
The Reflux control dialog box has two pages, shown below:
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VALVE INPUT
Valve type
Choose from either linear or equal percentage valves.
Linear valves relate the actual valve flow to the capacity valve flow by the following relation:
U  1
Actual Flow =  1 −  ( Valve Capacity )
100  R
Equal percentage valves relate actual flow to capacity valve flow as follows:
 U 
 − 1
Actual Flow = R  100  ( Valve Capacity )
Valve flow coefficient
This is the valve Cv. This field must be entered. If you do not know a good value for Cv, use the valve
sizing option under the Sizing menu. This option will calculate a good value for this field.
The definition of the flow coefficient is defined as follows:
0.5
 SG f 
C v = Q  

 ∆Ps 
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Rangeability
Rangeability is the ratio of the maximum to minimum controllable flow. This value is most important for
equal percentage valves because the relationship of R to U is non-linear. The default is 10.
Critical Flow Factor
The critical flow factor, Cf, is used to determine if the flow through the valve is above or below critical
velocity. If flow is subcritical, the valve position determines the flow. If critical flow conditions exist, then
flow is calculated as follows:
Non-compressible critical flow:
Cv ⋅ Cf
Q=
SG f
∆Ps
 P 
0.5 
∆ Ps = P1 − 0.96 − 0.28  v 

P
  Pc   v
 
Compressible Critical Flow:
834 ⋅ C f ⋅ P1
Q=
SG f ⋅ T
where
Q = Flow, US gpm for liquids; SCFH for gases
Cv = Valve flow coefficient
Cf = Critical flow factor
P1 = Inlet pressure in psia
Pc = Critical pressure of the fluid
SGf = Specific gravity of fluid; liquids referred to water at standard conditions; gases
referred to air at standard conditions
T = Flow temperature, R
Valve time constant

The time constant, Tv, is used in the time position calculation below:
 dU 
Tv   + U = A v ⋅P + B v
 dt 
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Tv must be positive; therefore, the term T  dU  tends to slow down the valve response to the controller
v
 dt 
signal. The larger the value of this term, the more it slows down the response.
Valve Av
This is the Av term in the control valve position equation above. In the default condition, the controller
output is assumed to be between 4 and 20 milliamps and the term  dU  Since at the minimum
Tv   = 0( zero)
 dt 
position, the valve is closed and u = 0 and at the maximum position, the valve is fully open and u = 1,
then,
0 = Av * 4 + Bv
1 = Av * 20 + Bv
therefore
Av = 0.0625
Bv = 0.25
These are the program default values for Av and Bv.
CALCULATED RESULTS
Calc. flow rate
The value displayed in this field is the current instantaneous flowrate through the valve.
Controller output
This is the value currently being received from the controller.
Steady state position
This is the steady state valve position determined from the steady state controller output, Po.
Controller output SS
This is the output signal from the controller at steady state. CC-DCOLUMN calculates this at the initial
valve position, assumed to be closed.
CONTROLLER INPUT
The PID Controller continuously measures a user-specified variable and, based upon the specified
setpoint for that variable, sends a controller output signal (in milliamps) to the control valve. The
controller can include proportional, derivative, and/or integral action in its signal computation. Cascade
controllers are permitted. The user may specify the control loop and controller limits if so desired. Also,
the controller time step may be set to a smaller value than the flowsheet integration time step.
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PB (proportional band)
The proportional band (PB) helps determine the speed of the controller output signal according to the
following equation:
Pout = P + I + D + P0
where
Pout = Controller output signal in milliamps
100
P= ⋅ error = proportional action
PB
100  1
I= ⋅   ⋅ (error ) dt = integral action
∫
PB  Ti 
100 d(error )
D = ⋅ Td ⋅ = derivative action
PB dt
and
P0 = Controller signal at steady state
PB = Proportional band
Ti = Integral time constant in minutes
Td = Derivative time constant in minutes
error = Current controller input - the controller input at steady state
Ti (integral time, min)

This is the integral time constant defined above in the proportional band explanation. The smaller Ti is,
the faster the controller will respond. Ti must be 0 or positive. If T = 0 or Ti > 1010, no integral action
will be taken.
Integral control removes the offset produced by proportional control alone. Decreasing Ti gives a faster
controller response but introduces a tendency to overshoot the setpoint producing oscillations.
Td (derivative, min)
Td is the derivative time constant in minutes. Derivative control anticipates the convergence on the
setpoint so that any overshooting on oscillation is minimized. Derivative control is not frequently used
because sensor signal noise makes measurement of the derivative difficult.
Po (steady state output)
Po is the value of the controller signal (in milliamps) at the steady state. If this field is left blank, Po will
be calculated by the program based upon the initial state of the process.
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The steady state output term allows the controller to function linearly on either side of the setpoint.
Setting Uss = 100% will fully open the control valve as soon as the controller is activated, whereas Uss =
0 starts the system with the valve closed and the controller will open the valve slowly in response to the
error signal.
Errors Definition
At the user’s option, the error may be defined in one of two ways:
1. Error = X - X set
2. Error = X set - X
where X = Controller input (in milliamps) at the current value of the measured variable.
X set = Controller input (in milliamps) at the setpoint value of the measured variable.
Equation (1) above should be used when the function being controlled is for cooling, pressure control, or
level control.
Equation (2) above should be used when the function being controlled is for heating or flowrate control.
These are guidelines. The general rule is as follows. The user should select the error function, which
ensures that the control variable will move toward the setpoint if an error exists. For instance, if the
service being controlled is steam flowrate to the jacket and the setpoint is the reactor main temperature,
the function "Error = X set - X" should be selected. This is true because when the reactor main
temperature is below the setpoint, the error will be positive and the steam valve will open. If in the same
situation, Error = X - X set was chosen, the error would be negative and the steam valve would close,
thus moving away from our target - not closer to it.
Setpoint
Enter the setpoint for the controller. This input is required, and the value must be non-zero.
SENSOR INFORMATION
Measured Variable
The measured variable is the variable we are trying to control. For instance, it we want to control the
mass flowrate of the reflux at 10,000 lbs. per hour, then the measured variable is mass flowrate and the
set point is 10,000 lbs. per hour.
The available options are:
! mass flow rate of the reflux
! molar flow rate of the reflux
! volume flow rate of the liquid reflux
! accumulator liquid level
! temperature of a specified tray
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Tray No.
If the measured variable is the temperature of a specified tray, then the tray (stage) number must be
entered in this field.
Controller/Sensor Function:
The functional relationship between the controller input and the output from the sensor is as follows:
Cin = Ac + Bc * X + Cc * X2
Cin = Controller input in milliamps
X = Value of the measured variable in the user specified engineering units
The coefficients Ac , Bc, Cc are calculated by the program using the function type and variables shown
below Controller/sensor function:
The user may specify whether the sensor function is linear or quadratic. The default is linear. The
quadratic form should be selected if the measured variable is flowrate. Otherwise, linear can be used.
The user must specify the minimum and maximum values of the measured variable.
The minimum and maximum sensor output values may be specified by the user if desired. The default
values are 4 and 20 milliamps, respectively.
Control limit
Indicate whether the controller limits specified are relative to the setpoint or to the limits. If no limits are
specified, "None" should be specified here.
Upper limit and Lower limit
The upper and lower limits put "dead bands" in the controller response. For instance, if the setpoint =
200°F and the lower limit is 195°F, the cooling water controller will shut the control valve off once the
temperature falls below 195°F.
CALCULATED RESULTS
Measured Variable
Integral:
If integral action is specified (I.e., if Ti is specified), the integral contribution to the controller output
function will be shown here.
Error
The last computed error is displayed here.
Controller output
This is the last output signal from the controller.
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THE COLUMN METAL HEAT TRANSFER DIALOG BOX
The Column Metal Heat Transfer dialog box will be only available if the include column metal heat
transfer option on the General Information dialog box was checked. All items of this dialog box must be
completed. The Column Metal Heat Transfer dialog box is shown below:
Metal Heat Capacity – Input the metal heat capacity in this field.
Average metal mass per stage – Input the average metal mass per stage.
Metal/Ambient Coefficient – Input the heat transfer coefficient between metal and the ambient.
Metal/Fluid Coefficient – Input the heat transfer coefficient between metal and the fluid.
Metal/Ambient transfer area – Input the heat transfer area per stage between metal and the fluid.
Initial metal temperature – Input the initial metal temperature.
THE RECORD STAGES DIALOG BOX

CC-DCOLUMN does not save all of the results from a dynamic column simulation. The data for time
histories are too large to record all history by default. The user must identify which output is to be saved.
For stage results this is done with the Record Stages dialog box.
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The stage number and the phase must be specified. CC-DCOLUMN numbers stages from the top down
with the condenser (if present) being stage number one and the reboiler (if present) being the last stage.
Only five stages can be saved (recorded).
A stage must be recorded before it can be plotted or printed out.
Recorded stage information includes:
! Composition.
! Flow rates.
! Temperature.
! Pressure.
THE PLOT OPTIONS DIALOG BOX
The Dynamic Column Plot dialog box is shown below:
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Variable to be plotted
Object to be plotted
Select one of the following. This field may not be needed if the variable specified above does not require
a location (e.g., Reflux Ratio).
! Distillate
! Bottom
! Stage
Stage Information
! Stage No. – Enter the stage number for which the properties will be plotted.
! Phase – Indicate whether you are plotting data for the liquid or vapor phase.
! Time Unit / Frequency
Time Unit
Specify what time unit you want to use for the x-axis and the frequency you want plotted (hr, min, sec).
Plot Frequency
This is the number of time steps between plotting results. If the simulation integration time step is one
minute and the plot frequency is five, the results will be plotted every five (simulated) minutes.
Y-axis min/max values
CC-DCOLUMN allows tuning up the range for the plot of a recorded variable. Specify a minimum and
maximum for the y-axis of your plot
Components to be plotted
You may plot up to ten components by selecting them in this section. If the plot you select is any related
to flow or concentration (i.e. mole/mass/mass frac/ etc) you may want to select the component(s) to be
plotted. Select components from the pull-down list.
THE PID CONTROLLER/CONTROL VALVE MODEL (CC-DYNAMICS)
Control valves and PID controllers are present in both batch reactor and dynamic column simulations.
Because the PID Controller and the valve(s) it controls (Control Valve) always work together, they have
been described together in this one section. This makes the overall logic of the control system easier to
understand. If it were not for the need to model cascade control/ systems (where master controllers
control slave controllers), the PID Controller UnitOp and the Control Valve UnitOp could be combined
into a single module.
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The standard control system (not cascade) consists of three conceptual parts;
• Sensor- The sensor monitors or measures the set point variable and converts its measurement
into an electrical (milliamp) signal, which it transmits to the PID controller.
• PID Controller- The PID Controller uses this signal to compute an error. The error is the
difference between the set point milliamp equivalent and the electrical signal coming from the
sensor. The PID Controller then uses this error to generate a controller signal, also in
milliamps, which controls the valve.
• Control Valve- The control valve actuator uses the controller signal to open and close the valve.
The amount of the valve movement is a function of the amplitude of the PID control signal. As
the valve opens and closes, the flow rate through it changes.
Computationally, this system proceeds as follows:
1. Determine the actual value of the set point variable. For instance, determine the reactor
temperature in degrees F.
2. Calculate the sensor function (signal) in milliamps.
3. Calculate the error from the set point and the sensor signal.
4. Using the error compute the PID Controller output (signal) in milliamps.
5. Using the PID Controller signal, calculate the new valve position (present open or shut).
6. Based on the valve position, calculate the flow through the valve.
This is a how CC-DYNAMICS models a PID Control system.
This process must be repeated many times per time step to accurately represent the action of real
systems.
The details of these steps are described below.
DETERMINE THE VALUE OF THE MEASURED VARIABLE & COMPARE TO SET POINT
Measured variables are the quantities that you want to control. For instance, if you want to keep the
reactor pressure as close to a desired value as possible by adjusting its vapor draw rate, the reactor
pressure is your set point variable. The program calculates the current value of the measured variable,
and compares it to the set point.
You may use almost any parameter in the flowsheet to be a set point variable, it is specified in the PID
controller dialog box.
CALCULATE THE SENSOR OUTPUT SIGNAL
The sensor output function is:
S = A + B ⋅ X + C ⋅ X2
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where
S is the sensor output signal in milliamps. A, B, C are coefficients of the sensor function, x is the
current value of the measured (set point) variable in flowsheet engineering units.
The coefficients A, B, and C are calculated by the program from the maximum and minimum input and
output of the sensor. This calculation is made below:
1. The user must specify the following items:
a. Whether the sensor function is linear or quadratic. If linear is chosen, C will be set to 0 by the
program.
b. The maximum and minimum sensor output signal (in milliamps). Default values are 20 and 4
milliamps.
c. The values of the measured variable at the sensor maximum and minimum output signal.
Described in another way:
• The “maximum” value of the measured variable generates the maximum sensor output
signal. If the measured variable rises above this “maximum”, the sensor output remains at
the same upper boundary value.
• The “minimum” value of the measured variable generates the minimum sensor output
signal. If the measured variable falls below this “minimum”, the sensor output remains at the
same lower boundary value.
2. If the sensor function is to be linear, the coefficients A and B are determined from the specified
maximums and minimums.
3. If the sensor function is to be quadratic, then the coefficients B and C are computed from the
specified maximums and minimum.
THE PID CONTROL FUNCTION
The PID control function is:

Pout = P + I + D + P0
where
Pout = Controller output signal in milliamps
100
P= ⋅ error = proportion al action
PB
100 1
I= ⋅   ⋅ (error ) dt = integral action
∫
PB  Ti 
100 d(error )
D = ⋅ Td ⋅ = derivative action
PB dt
85
and
P0 = Controller signal at steady state
error = Current controller input - the controller input at steady state
error = X - Xset
or
Error = Xset - X
where
X = Controller input (in milliamps) at the current value of the measured variable.
Xset = Controller input (in milliamps) at the set point value of the measured variable.
Equation (1) above should be used when the function being controlled is for cooling, pressure control or
level control.
Equation (2) above should be used when the function being controlled is for heating or flow rate control.
These are merely guidelines. The user should select the error function which ensures that the control
variable will move toward the set point if an error exists. If the service being controlled is steam flow rate
to the jacket and the set point is the reactor temperature, the function Error = X set - X should be
selected. This is true because when the reactor temperature is below the set point, the error will be
positive and the steam valve will open. If in the same situation, Error = X - Xset was chosen, the error
would be negative and the steam valve would close, thus moving away from our target, not closer to it.
P0 is the value of the controller signal (in milliamps) at the steady state. If this field is left blank, P0 will be
calculated by the program based upon the initial state of the process.
The steady state output term allows the controller to function linearly on either side of the set point.
Setting P0 = 4 (the minimum signal) starts the system with the valve closed and the controller will open the
valve slowly in response to the error signal.
THE VALVE POSITION EQUATION
The valve position is determined using the following equation:
86
 dU 
Tv   + U = A v ⋅P + B v
 dt 
where
Tv = The valve time constant (default = 0)
U = The valve position (in fractions)
P = The PID Controller output signal in milliamps
Av,Bv = The valve constants (Defaults are Av = 0.0625 and Bv = -0.25)
The user specifies Tv. The default is Tv = 0.

The program uses the following information to calculate Av and Bv:
• The value of Tv
• The value of the PID controller signal when the valve is completely closed (the "minimum" PID
Controller signal)
• The value of the PID Controller signal when the valve is fully opens (the “maximum” PID Control
signal).
For example, typical maximum and minimum PID Control signals are 20 milliamps (valve fully open) and 4
milliamps (valve fully closed) respectively. If Tv is zero (the default condition), then:
At U = 1.0g 1.0 = Av ⋅ (20) + Bv
At U = 0.0g 0.0 = Av ⋅ (4) + Bv
Av = 0.0625 and Bv = -0.25
These are the defaults.
If, however, Pmax = 110, Pmin = 10 and we keep Tv = 0, then:
At U = 1.0, 1.0 = Av ⋅ (110) + Bv
At U = 0.0, 0.0 = Av ⋅ (10) + Bv
Av = 0.01 and Bv = -0.10
THE CONTROL VALVE FLOWRATE CALCULATION
The valve position is related to the valve flow rate by the following equations:
87
For Subcritical Non-Compressible Flow:

U  1
Linear Valves : Flow = 500 ⋅ ⋅ 1 −  ⋅ C v ⋅ SG f ⋅ ∆P
100  R
 U 
 − 1
Equal Percentage Valves : Flow = 500 ⋅ R  100  ⋅ C ⋅ SG ⋅ ∆P
v f
where
R = Rangeability (ratio of maximum to minimum controllable flow)
SGf = Specific gravity of flowing fluid
∆P = Pressure drop across the valve
For Subcritical Compressible Flow:
U  1
⋅ C v ⋅ (∆P (P1 + P2 ) SG f )
0.5
Linear Valves : Flow = 3.22 ⋅ ⋅ 1−
100  R 
 U 
 −1 
⋅ C v ⋅ (∆P (P1 + P2 ) SG f )
0.5
Equal Percentage Valves : Flow = 3.22 ⋅ R  100 
where
P1 and P2 = Upstream and downstream pressure, respectively
For Critical Non-Compressible Flow:

0.5
 SG f 
Flow = 500 ⋅ C v ⋅ C f  

 ∆Ps 
where
Cf = Critical flow factor, usually supplied by the user; default = 0.98
 P 
0.5 
∆Ps =P1 − 0.96 − 0.28  v 

P
  Pc   v
 
Pv = Vapor pressure of liquid at flowing temperature

Pc = Thermodynamic critical pressure of fluid
88
For Critical Compressible Flow:
Flow = 2.8 ⋅ C v ⋅ C f ⋅ Pl ⋅ SG0.5

f
The above describes the typical set up for a PID Control system in CC-DYNAMICS. There are certain
important variations and expressions of the PID control system, which should be noted:
1. CASCADE CONTROL SYSTEMS
In a cascade control system, the valve is controlled by a slave controller which is in turn controlled by
a master controller. In this setup, there are two set point variables, one for each controller. The
master controller influences the behavior of the slave by changing its set point value. This changes
the magnitude (and sometimes the sign) of the error. This effect “cascades” to the control valve.
Master Sensor Signal
Sm
PIDm
Measured Variable
Adjusts set point (Set point variable
Slows sensor signal Number 1)
PIDs
Ss
Adjust valve position
Measured Variable
(Set point variable
Number 2)
Control Valve Figure 1

CASCADE CONTROL SYSTEM
This system is illustrated in the figure below:

The sequence is:
a. The master sensor, Sm, reads the current value of measured variable number one (the “master”
measured variable) and generate a signal to the master PID Controller, PIDm.
89
b. The master controller uses this signal to compute the error and a controller output signal. This
signal will be in milliamps and will be between the maximum and minimum allowable controller
output signals.
c. The slave controller, PIDs, will use the signal from PIDm to determine what its new set point
should be. This is done by interpolating:
P − Pmin S − Smin
=
Pmax − Pmin Smax − Smin
where
P = The current signal from PIDm
Pmax = The maximum signal from PIDm
Pmin = The minimum signal from PIDm
S = The new set point value of measured variable No. 2
Sma = The maximum set point value of measured variable No. 2
Smin = The minimum set point value of measured variable No. 2
d. The slave controller then generates a new PID controller signal to the control valve.
e. The control valve adjusts its position and therefore the flow through the valve.
2. SPLIT RANGE CONTROLLERS
Split range controllers are PID Controllers that control two valves over two mutually exclusive ranges.
To illustrate, consider the following batch reactor and its control system.
90
Temperature transmitter
TT
V-3
FS
Steam
TM V-1
TSET
Cooling
water Temperature Set point
outltet controller generator
Temperature
sensor V-2
T
V
CA Cooling water
V-4 FW inlet
CB
Steam Outlet
Steam is initially fed into the jacket to heat up the system to temperatures at which the consecutive
reactions begin. Then cooling water must be used in the jacket to remove the exothermic heats of the
reactions.
The output signal of the temperature controller goes to two split-ranged valves, a steam and a water
valve. The valves will be adjusted so that the stream valve is wide open when the controller output signal,
P, equals 20 milliamps and is closed at P = 12 milliamps (i.e., half the full range of the controller output).
The water valve will be closed at P = 12 milliamps and wide open at P = 4 milliamps. The reason for
hooking up the valves in this manner is to have the correct fail-safe action in the event of an instrument
failure. The steam valve will be set to fail closed and the cooling water valve will be set to fail open.
In CC-ReACS, split range control systems are set up in the following way:
a. Identify the two valves to be controlled by the PID controller in the PID Controller dialog box (for
input). Now both control valves will receive the controller output signal.
b. Select the valve coefficients, Av and Bv, so that the valve opens mutually exclusive ranges.
Continuing the above example, we would proceed as follows:
i. Specify the steam control valve, V-1, and the cooling water control valve, V-2, as the two
valves to be controlled by the PID Controller, TC-1. This done on the PID Controller dialog
box.
ii. Compute Av and Bv for the steam valve:
• At P = 20 milliamps, the valve is 100% open.
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• At P = 12 milliamps, the valve is 0% open.

where
P is the PID Controller output signal thus, using the valve equation:
1.0 = 20 Av + Bv
0.0 = 12 Av + Bv
solving these equations we get Av = 0.125 and Bv = - 1.5.
iii. Compute Av and Bv for the cooling water valve:
• At P = 12 milliamps, the valve is 0% open
• At P = 4 milliamps, the valve is 100% open
then
0.0 = 12 Av + Bv
1.0 = 4 Av + Bv
solving
Av = - 0.125 and Bv = 1.5
3. Enter these Av and Bv values in the appropriate input fields for the two valves. This done in the
Control Valve dialog boxes.
4. Complete the remaining input for the PID Controller and the Control Valves in the usual manner.
5. Controller Limits
Specified limits can be placed on the PID Controller output if so desired. These limits create “dead
bands”. Dead bands are regions where the controller instructs the valve not to take action even
though controller output signal would indicate otherwise.
For example, let’s assume the following situation. For an exothermic reaction, it is desirable to turn
off heating fluid supply to the jacket before the desired operating temperature is attained and use the
exotherm to raise the temperature further. An upper operating limit for heating of –5° C relative to set
point would be appropriate.
Cooling would commence when the set point temperature was reached. If a small temperature
overshoot is acceptable, setting a coolant lower operating limit of +3° C relative to set point would
retard the cooling until set point was exceeded by 3° C.
The same system could be set up using absolute controller ranges. If absolute ranges are used, then
they may need to be reset if the operating set point is changed.
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CONTROL VALVE DIALOG BOX
The control valve calculates the flow rate through the valve based on the output signal it receives from a
controller. Each control valve, therefore, must have a designated controller ID as part of its input. The
module can handle compressible and incompressible flow as well as critical and sub-critical flow. The
control valve calculates the following variables at each time step:
1. The valve position.
2. The flow through the valve.
The flow rate of the inlet and outlet streams will be reset to the control valve calculated flow.
The output from the controller is used by the control valve to determine the valve position, that is, how far
open (in percentages) the valve is at any point in time. The valve position, U, is determined as follows:
 dU 
Tv   + U = A v ⋅P + Bv
 dt 
where
Tv = Valve time constant; default = 0
U = Valve position (in fractions); must be between 0 and 1
P = Controller output signal in milliamps
Av, Bv = Valve constants; defaults: Av = 0.0625 and Bv = 0.25
Normally the controller output, P, is between 4 and 20 milliamperes. The valve position, U, varies
between 0 and 1.
The valve position is related to the valve flow rate by the following equations:
Cf = Critical flow factor, usually supplied by the user; default = 0.98
 P 
0.5 
∆Ps = P1 − 0.96 − 0.28  v 

P
  Pc   v
 
Pv = Vapor pressure of liquid at flowing temperature

Pc = Thermodynamic critical pressure of fluid
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For Critical Compressible Flow:
Flow = 2.8 ⋅ C v ⋅ C f ⋅ P1⋅ SG0.5

f
PARAMETER DEFINITIONS
Valve Flow Coefficient:

The definition of the flow coefficient is defined as follows:
0.5
 SG f 
C v = Q  

 ∆Ps 
This is the valve Cv. This field must be entered. If you do not know a reasonable value for Cv, use the
valve sizing Cv tool. Typical Cv ’s for single seat control valves are shown below:
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Flow Coefficient, Cv
Size, inches Single Seat Double Seat
3/4 - 8
1 9 12
1-1/4 14 18
1-1/2 21 28
2 36 48
2-1/2 54 72
3 75 110
4 124 195
6 270 450
8 480 750
10 750 1160
12 1080 1620
14 1470 2000
16 1920 2560
Rangeability:
Rangeability is the ratio of the maximum to minimum controllable flow. This value is most important for
equal percentage valves because the relationship of R to U is non-linear (see the equations under “Valve
Type” for more information). The default is 10.
Controller ID:
Enter the equipment ID number of the controller (PIDC) which controls this valve. If no controller ID is
specified, the program will assume the valve is manual and the valve position will be set to valve position
entered in the field below.
Valve Position (%):
The valve position ranges from 0 (closed) to 100 (fully open). If the valve is controlled by a controller, the
value is determined by the controller signal. If no controller is specified, the valve is assumed to be
manual and the user must enter a value here. Units are percentages.
CONTROLLER/VALVE POSITION
Valve Time Constant:
The time constant, Tv, is used in the time position calculation below:
95
 dU 
Tv   + U = A v ⋅ P + Bv
 dt 
 dU 
Tv must be positive; therefore, the term Tv   tends to slow down the valve response to the controller
 dt 
signal. The larger the value of this term, the more it slows down the response.
Valve Av and Bv:
These are the Av and Bv terms in the control valve position equation above. In the default condition, the
 dU 
controller output is assumed to be between 4 and 20 milliamps and the term Tv   = 0 (zero) . Since at
 dt 
the minimum position, the valve is closed and U = 0 and at the maximum position the valve is fully open
and U = l, then the defaults are determined as:
0 = Av * 4 + Bv
1 = Av * 20 + Bv
therefore
Av = 0.0625
Bv = 0.25
Valve Mode:
The control valve may be manually controlled, i.e., the valve position, instead of being set by a PID
controller, may be specifically fixed by the user using any of the following options:
i. Fix the flowrate through the valve and have the program calculate the required valve
position. If this option is chosen, the flowrate through the valve is set equal to the inlet
stream flowrate.
ii. Fix the valve position, and have CC-ReACS calculate the flow through the valve. If this
option is selected, the valve position must be specified in the Valve Position field described
above.
iii. Fix both the flowrate through the valve and the valve position and have the program
calculate the valve outlet pressure. If this option is selected, the fixed flowrate is taken to be
the inlet stream flowrate and the valve position must be specified in the Valve Position field
described above.
Please note the following:
1. These valves may be fixed at a single valve or scheduled using the RAMP Controller.
If both manual control and PID control are set up or "turned on" for a control valve, the PID control is
ignored and the manual control valves are the ones used.
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Valve Type:
Choose from either linear or equal percentage valves.
Linear valves relate the actual valve flow to the capacity valve flow by the following relation:
U  1
Actual Flow =  1 −  ( Valve Capacity )
100  R
Equal percentage valves relate actual flow to capacity valve flow as follows:
 U 
 −1 
Actual Flow = R  100  ( Valve Capacity )
Valve Operation:
This combo box makes it possible to select different options to simulate malfunctions and manually
operated valves. Each option allows the user or an operator training system such as CC-OTS to
simulate malfunctions and manual operations of CVAL:
Normal: CVAL will operate properly and will set the flow rate according to the simulation
parameters.
Power failure: CVAL will set flow rate to zero regardless of other simulation parameters.
Manually close: CVAL will set flow rate to zero regardless of other simulation parameters.
Manually open: CVAL will calculate flow rates at 100% open valve position regardless of other
simulation parameters such as PID controllers.
Manually set valve position: CVAL will allow the user to input a specified valve position and
calculate the flow rate, overriding any other simulation parameter.
Critical Flow Factor:
The critical flow factor, Cf, is used to determine if the flow through the valve is above or below critical
velocity. If flow is subcritical, the valve position determines the flow. If critical flow conditions exist, then
flow is calculated as follows:
Non-compressible critical flow:
Cv ⋅ Cf
Q=
SG f
∆Ps
 P 
0.5 
∆ Ps = P1 − 0.96 − 0.28  v 

P
  Pc   v
 
97
Compressible Critical Flow:

834 ⋅ C f ⋅ P1
Q=
SG f ⋅ T
where
Q = Flow, US gpm for liquids; SCFH for gases
Cf = Critical flow factor
P1 = Inlet pressure in psia
Pc = Critical pressure of the fluid
SGf = Specific gravity of fluid; liquids referred to water at standard conditions; gases
referred to air at standard conditions
T = Flow temperature, R
Downstream Pressure:
The control valve downstream pressure can be specified here. If downstream pressure is not specified,
the output pressure of the valve will be determined by the pressure of the downstream unit operation
which is specified in the field labeled Destination ID or by the jacket pressure (if so specified in the PID
Controller input.
Supply Pressure:
Enter the control valve supply pressure. If not specified, the pressure of the inlet stream will be used.
IF DOWNSTREAM PRESURE NOT IDENTIFIED

Destination ID:
If the downstream pressure is not specified, the output pressure of the valve will be determined by the
pressure of the downstream unit operation specified in this field.
Variable:
If the control valve outlet is going to a batch reactor, it will be necessary to identify which batch reactor
pressure (jacket, coil, or process) is to be used. This is done by specifying the downstream UnitOp ID
and selecting the appropriate variable in the Variable field.
Forward flow only Option: Flow in a piping network can go forward or backward. Checking this option
will ensure the flow will go forward. In this case if backward flow is detected the flow rate will be set to
zero.
Non-flashing liquid option:
The flow through the valve can be compressible or non-compressible. If the flow is compressible, select
the Vapor or two-phase flow option. If the flow is non-compressible, select the Non-flash liquid
option. Selecting non-flash liquid can greatly increase the speed of calculations.
98
Static head:
If an elevation change is to be included in the flow calculation, enter this value in this field. The elevation
change will affect the available pressure drop across the valve, and therefore it will affect the flow rate as
well.
Bias option:
The actual input of the CVAL will set the output signal from the PID Controller + Bias
OPTIONAL MASS FLOWRATE TRANSFER

These fields can be used to pass the control valve flow rate into another unit operation variable.
Equip ID:
Specify the unit operation ID number of the UnitOp that the flow rate is to be passed to.
Variable:
Specify the variable number of the parameter that the flow rate is to be passed into.
CALCULATED RESULTS
Calc. Flow Rate:
The value displayed in this field is the current instantaneous flow rate through the valve.
Controller Output:
This is the value currently being received from the controller.
Steady State Position:
This is the steady state valve position determined from the steady state controller output, P0. (See the
“PID Controller Field Descriptions”.)
Controller Output At Steady State:
This is the output signal from the controller at steady state. CC-DYNAMICS calculates this at the initial
valve position, assumed to be closed.
TOPOLOGY
A control valve has one input and up to two outlets. If two outlets are present, the first outlet is vapor
and the second outlet is liquid.
PID CONTROLLER DIALOG BOX
The PID Controller continuously measures the user specified variable, and based upon the specified set
point for that variable, sends a controller output signal (in milliamps) to the control valve. The controller
can include proportional, derivative, and/or integral action in its signal computation. Cascade and split
range controllers are permitted. The user may specify the control loop and controller limits if so desired.
Also, the controller time step may be set to a smaller value than the flowsheet integration time step.
99
The controller UnitOp is actually a sensor and controller, i.e., it measures its own input as well as
calculating its output. The controller measures some variables in the flowsheet (generally a batch
reactor variable) and from this computes the controller input in milliamps. From this input and the user-
defined set point, the controller calculates its output, which is subsequently used by the control valve.
The specific logic is as follows:
1. The unit reads the current value of the user identified measured variable.
2. The controller input is calculated using the following expression:
C in = A c + B c ⋅ X + C c ⋅ X 2
where
X = Current value of the measured variable
Ac, Bc, = Coefficients calculated by CC-ReACS
Cc
3. The control error (in milliamps) is then calculated as:

Error = Cin – Cin @ setpoint; used for cooling, pressure, and level control
Error = Cin @ setpoint – Cin; used for flow and heat control
4. From the above error, the controller output is calculated as follows:

Pout = P + I + D + P0
where Pout = Controller output signal in milliamps
100
P= ⋅ error = proportional action
PB
100  1

 ⋅ (error ) dt = integral action
I=
PB
⋅ 
 Ti

∫
100 d(error )
D= ⋅Td ⋅ = derivative action
PB dt
P0 = controller signal at steady state
and
100
Error = Current controller input - the controller input at steady state
PARAMETER DEFINITIONS PAGE ONE
Activate Controller:
This choice box turns the control on and off while the simulation is running.
Set Point:
The value of the set point of measured variable is entered in this field. The engineering units for this
entry are taken from the flowsheet global engineering units and are displayed to the right of the field.
Steady State Output (PO):
P0 is the value of the controller signal (in milliamps) at the steady state. If this field is left blank, P0 will be
calculated by the program based upon the initial state of the process.
The steady state output term allows the controller to function linearly on either side of the set point.
Setting P0 = 0 starts the system with the valve closed and the controller will open the valve slowly in
response to the error signal.
Proportional Band (PB):
The proportional band (PB) helps determine the speed of the controller output signal according to the
above controller output equation.
Increasing PB will decrease the sensitivity of the controller and give a slower response. PB must be
positive.
Proportional action alone is normally insufficient to control a process.
101
Integral Time (Ti):

This is the integral time constant defined above in the controller output equation. The smaller Ti is, the
faster the controller will respond. Ti must be 0 or positive. If Ti = 0 or Ti > 1010, no integral action will be
taken.
Integral control removes the offset produced by proportional control alone. Decreasing Ti gives a faster
controller response but introduces a tendency to overshoot the set point producing oscillations.
Derivative Time (Td):
Td is the derivative time constant in minutes. Derivative control anticipates the convergence on the
setpoint so that any overshooting on oscillation is minimized. Derivative control is not frequently used
because sensor signal noise makes measurement of the derivative difficult.
Control Valve ID:
The PID Controller must know which control valve or which cascade controller it is controlling. If this
controller is controlling a control valve, enter the UnitOp ID of the control valve in this field.
Cascade ID:
If this controller is controlling another controller in a cascade control scheme, enter the UnitOp ID
number of the slave controller in this field.
Primary ID:
If this controller is the slave to another controller in a cascade control scheme, enter the UnitOp ID
number of the master controller, which is controlling this controller in this field.
CONTROLLER/SENSOR FUNCTION
The functional relationship between the controller input and the output from the sensor is as follows:
2
Cin = Ac + Bc ⋅ X + Cc ⋅ X
X = Value of the measured variable in the user specified engineering units
The coefficients Ac , Bc, Cc are calculated by the program using the function type and variables shown
below. If the sensor function is to be linear, then Ac and Bc are calculated. If the sensor function is to be
quadratic, then Bc and Cc are calculated.
Controller/Sensor Function:
The user may specify whether the sensor function is linear or quadratic. The default is linear. The
quadratic form should be selected if the measured variable is flow rate. Otherwise, linear can be used.
Variable Min and Variable Max:
The user may specify the minimum and maximum sensor output values if desired. The default values
are 4 and 20 milliamps, respectively.
Ctrl Input Min and Ctrl Input Max:
The user must specify the minimum and maximum values of the measured variable. This is done in
these two fields. The program will then determine the coefficients for the above sensor equation.
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Error Definition:
Error = X - Xset
Error = Xset - X
where
X = Controller input (in milliamps) at the current value of the measured variable.
Xset = Controller input (in milliamps) at the set point value of the measured variable.
Equation (1) above should be used when the function being controlled is for cooling, pressure control, or
level control.
Equation (2) above should be used when the function being controlled is for heating or flow rate control.
These are guidelines. The general rule is as follows. The user should select the error function which
ensures that the control variable will move toward the set point if an error exists. For instance, if the
service being controlled is steam flow rate to the jacket and the set point is the reactor temperature, the
function Error = Xset - X should be selected. This is true because when the reactor temperature is below
the set point, the error will be positive and the steam valve will open. If in the same situation, Error = X -
Xset was chosen, the error would be negative and the steam valve would close, thus moving away from
our target, not closer to it.
MEASURED OBJECT
The measured object is the set point variable. The set point is the condition which must be achieved by
the control system. In other words, the measured variable must equal the set point before the controller
will stop resetting the control valve.
To let CC-DYNAMICS know which variable is to be measured, the user must do the following:
1. Identify whether the variable is contained in a stream or unit operation.
2. Identify which stream or unit operation is involved. This is the UnitOp or Stream ID.
3. Specify the variable or parameter of the stream or unit operation.
4. Specify the type of engineering units the variable uses.
5. Specify which component the measured variable applies to (if applicable).
The procedure is as follows:
1. Identify whether the variable is a stream or a unit operation variable by clicking the appropriate circle
at the field labeled “Stream” or “Equipment”.
2. In the “Measured Object ID” field, enter either the stream number or the equipment number in which
the measured variable is located.
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3. In the “Variable” field select the variable from the list provided by:
• Clicking on the field to open the list;
• Scrolling to the desired selection;
• Clicking on the desired selection.
4. Specify the type of engineering units to be used by making the appropriate selection in the “Variable
unit” field. Do this by:
• Clicking on the field to open the list;
• Scrolling to the desired selection;
• Clicking on the desired selection.
5. If the measured variable is a selection which requires component identification, such as “mole
fraction or “reaction rate”, you must identify the relevant component in the “Comp” field. The
procedure is:
• Click on the field to open the component list;
• Scroll to the relevant components;
• Click on the component to select it.
Stream or Equipment:
The user must identify if the measured variable is a stream variable or an equipment parameter. This is
done be clicking on the appropriate circle in this field.
ID Number:
The user must specify the ID number of the stream or piece of equipment that the measured object is
associated with.
Variable:
Each UnitOp or Stream has a list of variables, which can be used as set point variables. This list is
contained in this field and can be displayed by clicking on it. From this list, locate the desired variable
and click on it.
Component:
This field contained a list of all the components in the current flowsheet. If a component variable, such
as mole fraction or mass flow rate is selected as the “Measured variable” above, then the user must
identify which component from this “Measured component” list.
To display the list, click anywhere on the field. Then locate the relevant component by scrolling. To
select the component, click on it.
Variable unit:
Use this field to identify the type of engineering units that apply to the measured variable. In other
words, if the measured variable is the reactor temperature, selected “2 Temperature” from the list. This
will instruct the program to apply the global flowsheet engineering units to the measured variable.
Otherwise, internal engineering units will be used.
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PARAMETER DEFINITIONS PAGE TWO

Controller Limit:
• None
• Relative to set point
• Actual limit
Specify whether the controller limits specified below are relative to the set point or actual limits. If no
limits are specified below, “None” should be specified here.
Upper Limit and Lower Limit:
The upper and lower limits put “dead bands” in the controller response. For instance, if the set point is
equal to 200 °F and the lower limit is 195 °F, the cooling water controller will output a minimum signal
below 195 °F.
Use special flow control integrator:
This option is used to turn the flow control integrator on and off.
OPTIONAL ACTIVE TIME SPECS

Act. from time (min) and Act. to time (min):
These fields are used to schedule the controller activity; that is to say, to turn it on at one time and off at
another. For instance, if the simulation runs for five hours (simulated time), and the controller is only to
be active (turned on) between hours two and four, then a value of “120” (minutes) should be entered in
the “Act. From time (min)” field and a value of “240” (minutes) should be entered in the “Act. to time
(min)” field.
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FOR SPLIT RANGE CONTROL

Optional second control valve
nd
2 valve ID:
Enter the ID number for the second valve in a split range control scheme.
CALCULATED RESULTS
Integral (Error * Dt):
If integral action is specified (i.e., if Ti is specified), the integral contribution to the controller output
function will be shown here.
Error:
The last computed error is displayed here.
Error = X- Xset; or Error = Xset – X
X = Current sensor input in milliamps
Xset = Sensor input at the set point in milliamps.
Control Output:
The last calculated controller output (Pout in milliamps) is displayed here.
IAE:
This field contains the integral average error.
ISE:
This field displays the integral squared error.
Process Value:
This field contains the current value of the measured variable.
THE DYNAMIC VESSEL MODEL

The dynamic vessel unit operations module is a dynamic phase separator and/or accumulator. It is
basically a dynamic flash tank with holdups. It is illustrated in figure 2 below.
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F1 V1
F2 V2
F3
L1
Q2 LL
L2
HL
Figure 2
The features and capabilities of the dynamic vessel model are summarized below:
1. Up to three feed streams, two vapor outlet streams and two liquid outlet streams, including utilities.
2. Vapor-liquid and Vapor-liquid-liquid phase calculations are available.
3. Light and heavy liquid phases can be accumulated up to user specified level limits.
4. The vessel operating pressure can be specified or calculated. In other words, pressure can be fixed
or dynamic.
5. Four calculation modes are available.
6. The amount of vapor leaving the vessel can be fixed, controlled, or determined by a venting
calculation.
7. The amount of liquid exiting the vessel can be a fixed valve or set to the amount of the liquid
overflowing a specified liquid level.
8. Multiple vessel geometries can be specified.
9. Safety relief valve performance can be simulated.
10. May be included as a larger part of a pipe network. This includes the static head of the liquid level
above the inlet nozzle (for piping networks upstream) and the static head in a liquid outlet stream.
The following major features of the dynamic vessel model are described below:
1. The pressure calculations
2. The calculation modes
3. Maintaining liquid levels by decanting
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4. The vapor flow modes

5. Relief device simulation
THE PRESSURE CALCULATIONS
The vessel pressure is calculated by doing a constant volume flash under the current conditions. The
program holds the vessel volume constant and varies the vessel pressure until the sum of the vapor and
liquid volumes equals the vessel volume. As the conditions change the pressure changes.
The following points should be noted regarding the pressure calculation:
1. If the pressure is to be calculated, the flowrate of the vapor vent or outlet stream must be specified.
If it is not, the problem is under specified. However, this specification can be made explicitly by the
user by scheduling the vapor flowrate, or it can be made implicitly using a PID Control system. An
example of this would be a pressure control system where the vapor flowrate is adjusted to maintain
a desired vessel pressure.
2. Specification of an initial charge is optional, but if done can produce certain problems the user
needs to be aware of. Frequently, the initial charge specifications will produce volumes that do not
match the vessel volume. If the pressure is to be calculated, this can produce unwanted results
unless certain conventions are adopted to manage this situation. In CC-DYNAMICS the following
conventions are adopted:
a. If the liquid present exceeds the vessel capacity, an error message is issued and the simulation
will not proceed.
b. If the initial charge is subcooled, then the program will do an adiabatic flash to reset the
temperature and pressure to values, which fill the vessel. A warning message will be issued.
c. If the initial charge is two-phase at the specified temperature and pressure, and the sum of the
vapor and liquid volume is not equal to the vessel volume, a warning message will be issued. If
the user chooses to go ahead with the simulation, then the program proceeds as follows:
• The vapor and liquid amounts and compositions are determined.
• The available vapor space is determined by subtracting the liquid volume from the vessel
volume.
AVS = RV – LV
where
AVS = Available vapor space
RV = Vessel volume
LV = Liquid volume
• The “excess” vapor is calculated as:

EV = VV – AVS
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where
EV = Excess vapor
VV = Vapor volume of the initial charge
The excess vapor is negative if the initial charge does not fill the vessel.
• The excess vapor is removed from the initial charge so that the vapor space equals the
available space (AVS). If the excess volume is negative, this means adding enough vapor
(of the same composition as the initial vapor) to fill the available vapor space.
• The end result is the composition of any volatile component may change slightly from what
was specified. If you receive a warning message saying the initial charge has been scaled
to fit the available volume, please be sure to check your initial charge
THE CALCULATION MODES
The dynamic vessel module requires the user to specify both a thermal mode and a pressure mode for
calculation. The available thermal modes are adiabatic, flash with heat duty, flash with UA & utility and
isothermal. The pressure mode options are fixed pressure or calculated pressure. The user must
specify which option is to be used in both calculation modes for the calculation to proceed. If no
specification is made, defaults are assumed.
The Thermal Mode:
Note: The pressure used in the calculations for any of the following thermal modes depends on the
pressure calculation mode selected.
The thermal mode options are:
• Adiabatic – This mode assumes that no heat passes through the walls of the vessel. At
each time step a flash is performed using the inlet stream(s) composition and enthalpy.
• Flash with heat duty – This mode assumes a constant, user specified heat duty on the
vessel. At each time step a flash is performed using the inlet stream(s) composition and
enthalpy plus the specified duty.
• Flash with UA and Utility – In this mode you must enter the dynamic vessel U (overall
heat transfer coefficient) and area. The heat duty is calculated using the equation,
Q = U ⋅ A ⋅ ∆T
The program calculates the temperature, vapor fraction and enthalpy.

If this mode is used, the dynamic vessel must be set up with a utility stream on the
flowsheet. In other words, it must have two inlet streams one of which is the utility stream,
and an outlet utility stream must also be provided. To specify a utility stream, use a DVSL
icon drawn with coil, and do not enter any liquid outlet spec for the utility outlet stream.
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In this example, Stream 10 is the utility inlet, stream 16 is the utility outlet.
At each time step a flash is performed using the inlet stream(s) composition and enthalpy
plus the computed heat transfer determined from the above equation.
• Isothermal – In this mode the temperature is fixed. At each time step a flash is performed
using the inlet stream(s) composition and the specified temperature. A required heat duty
is computed.
The Pressure Modes:
• Fixed pressure – Using this option, the user specifies the vessel operating pressure. This
pressure is then the one used in the flashes mentioned above in the thermal modes.
During fixed pressure simulation if the vapor is in excess of the available vapor space, the
excess vapor is vented. If the computed vapor does not fill the available vapor space, the
difference is ignored.
• Calculated pressure – If the pressure is to be calculated, the flow through the vapor vent
must be specified (it may be zero, but it must be specified). The pressure is then varied
until the sum of the vapor volume and the liquid volume equals the vessel volume.
MAINTAINING LIQUID LEVELS BY DECANTING
The flow rate of the liquid outlet streams can be determined in a number of ways. One of these is by
decanting a liquid in excess of a specified liquid level. Since the dynamic vessel model can handle two
liquid phases if requested, it is important to know the decanting model in order to use it correctly.
The model can be summarized in the following way:
If HL> HLL; then HLF = HL – HLL, and
If TL> LLL; then LLF = LL + HLL – LLL
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where
HL = The amount of heavy liquid present before decanting
LL = The amount of light liquid present before decanting
TL = The amount of total liquid present before decanting: TL = HL + LL
HLL = The volume of the vessel made available for accumulating heavy liquid
For flat head cylinders this would be:

Lh ⋅ π r
2
HLL =
where
Lh = The specified heavy liquid level
π = pi
r = The radius of the vessel
LLL = The volume which must be filled before any decanting of light liquid can occur
For flat head cylinder this would be:

LL ⋅ π r
2
LLL =
where
LL = The specified light liquid level
The following should be noted:

1. The specified levels are from the bottom of the vessel
2. Liquid levels are calculated:
a. Using the full inside diameter for vertical vessels and using the full tangent-to-tangent length for
horizontal vessels.
b. Including the volume of the heads.
3. The excess of heavy liquid is decanting before the light liquid. In other words, the amount of heavy
liquid to be decanted is subtracted from the total liquid present before determining how much (if any)
light liquid is to be decanted.
4. If the heavy liquid level is below the specified level, then the amount of light liquid present must fill
this heavy liquid deficit before any decanting of the light liquid can take place.
5. If we let HLF = the heavy liquid decanted and LLF = the light liquid decanted, four decanting
situations can occur:
a. HL> HLL and (LL+ HLL)> LLL, then
HLF = HL- HLL and LLF = LL + HLL – LLL
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b. HL> HLL and (LL + HLL) < LLL, then

HLF = HL – HLL and LLF = o.
c. HL < HLL and TL > LLL, then
HLF = 0 and LLF = TL – LLL
d. HL < HLL and TL< LLL, then
HLF = 0 and LLF = 0
Their situations are illustrated below:
Situation Situation Situation Situation

(i) (ii) (iii) (iv)
LLF F=0 LLF F=

0
HLF HLF F20 F= 0
THE VAPOR FLOW MODELS
The dynamic vessel model requires that a vapor outlet or vent be provided even if it is not used. This
means you must draw one on the flowsheet.
In addition, the method for determining the flow through this vent must also be specified. The following
options are available:
1. The flow rate can be fixed at a specified valve throughout the simulation.
2. The flowrate can be adjusted by a PID control system.
3. The flowrate can be reset at each time step using a RAMP controller.
4. The flowrate can be calculated using relief vent methods. The flow through the vapor vent would be
that amount that the safety relief valve (or rupture disk) can pass.
5. The flowrate can be set to the amount of vapor generation in excess of the available vapor space.
In this mode the pressure must be specified.
The following rules apply:
1. If the pressure is to be dynamically calculated during the simulation, then the vapor flowrate must be
specified, set by some form of controller, or determined using relief vent geometry.
2. Flow through the vapor vent can be two-phase if using relief geometry.
112
3. If the calculation mode is set to the fixed pressure mode, the vapor flow mode is ignored and relief
vent rating cannot be used.
RELIEF VENT CALCULATIONS
The CHEMCAD relief vent model is explained in detail in the on-line help system. No effort is made to
repeat that information here. The following points, however, are specific to CC-DYNAMICS and should
be noted.
1. Only the relief vent rating calculations can be performed in CC-DYNAMICS. In other words, the size
of the relief valve and/or rupture disk must be specified. CC-DYNAMICS will then calculate the
amount and composition, and vapor quality of the material, which passes through the vent. This
material is then removed form the heat and material balance.
2. Only the vent pressure is determined dynamically. The valve (disk) backpressure must be specified
by the user and is fixed throughout the simulation.
3. If a fire model is selected for the relief vent calculation, then the fire heat input is in addition to any
other specified heat input.
4. Relief vent calculation cannot be done if the calculation mode is fixed pressure or isothermal.
THE DYNAMIC VESSEL DIALOG BOX
The Dynamic Vessel enables the user to model vessel holdups in a dynamic fashion. Features of the
dynamic vessel model include:
• Horizontal or vertical vessels
• Ellipsoidal, F & D, Flat, or hemispherical
• Fixed pressure or calculated pressure modes
• Isothermal or non-isothermal modes
• Multiple liquid phases
• Level control
• Specified flow options
• Relief vent rating
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PARAMETERS DEFINITIONS – PAGE 1 (GENERAL)
GEOMETRY
Enter the diameter and length of the vessel. Length is defined as the tangent-to-tangent cylinder length.
The diameter of the vessel is measured at 90 degrees to the long axis.
Vessel Type:
Specify whether the vessel is horizontal or vertical. This is required input. The default is vertical.
Diameter:
Enter the inside diameter of the vessel measured at 90 degrees to the long axis.
Cylinder height:
Enter the cylinder length defined as the distance between the vessel heads.
Vessel Head Type:
Select the vessel head type. Available options are:
• Ellipsoidal (default)
• Bumped F & D (flange and dish)
• Flat
• Hemispherical
Head Ratio:
Enter the head ratio defined as:
overall vessel length − cylinder length
HR =
vessel diameter
The head ratio must be between 0.0 and 1.0.
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VESSEL THERMAL MODE:

Upon selection of the desired thermal mode, additional input fields will open up. These fields
will be appropriate to the selected mode and must be filled in for the thermal mode to operate.
The dynamic vessel module requires the user to specify both a thermal mode and a pressure
mode for calculation. The available thermal modes are: adiabatic, flash with heat duty, flash
with UA and utility and isothermal. The pressure mode options are fixed pressure or calculated
pressure. The user must specify which option is to be used in both calculation modes for the
calculation to proceed. If no specification is made, defaults are assumed.
Note: The pressure used in the calculations for any of the following thermal modes depends on the
pressure calculation mode selected.
The thermal mode options are:
• Adiabatic – This mode assumes that no heat passes through the walls of the vessel. At each
time step a flash is performed using the inlet stream(s) composition and enthalpy.
• Flash with heat duty – This mode assumes a constant, user specified heat duty on the vessel.
At each time step a flash is performed using the inlet stream(s) composition and enthalpy plus
the specified duty.
Flash with UA and Utility – In this mode you must enter the dynamic vessel U (overall heat
transfer coefficient) and the Area field provided.
• Isothermal – In this mode the temperature is fixed. At each time step a flash is performed
using the inlet stream(s) composition and the specified temperature. A required heat duty is
computed.
The Pressure Modes:
• Fixed pressure – Using this option, the user specifies the vessel operating pressure. This
pressure is then the one used in the flashes mentioned above in the thermal modes.
During fixed pressure simulation if the vapor is in excess of the available vapor space, the
excess vapor is vented. If the computed vapor does not fill the available vapor space, the
difference is ignored.
• Calculated pressure – If the pressure is to be calculated, the flow through the vapor vent must
be specified (it may be zero, but it must be specified). The pressure is then varied until the sum
of the vapor volume and the liquid volume equals the vessel volume.
Pressure modes are specified using the Fix Pressure box at the left of the dialog box. If this
box is left blank, then the program assumes the pressure is to be calculated. If a checkmark is
placed in this box (by clicking on it), then an additional input field will open up. The pressure
must be specified in this field.
It is mandatory to use the Fix Pressure option when the dynamic vessel is part of a piping
network. In such a case, the dynamic vessel is computed as a node with fixed pressure.
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INITIAL CONDITIONS:
Initial Charge Options
• From outlet Stream Composition: Default mode. Specify an initial liquid level. Specify
composition of an attached outlet stream on the flowsheet. During the first time step the vessel
will be filled with material based on the composition of the outlet stream. The program assumes
that the vessel is well mixed and that the outlet at time zero represents the overall composition
of material in the vessel.
• Specify composition & liquid level: This mode activates an initial charge dialog when the user
presses OK. Specify the overall composition of the initial charge. CC-DYNAMICS will adjust
the total flowrate to reach the specified liquid level, based on the specified overall composition.
Specify an initial liquid level.
• Specify mass, calculate liquid level: This mode activates an initial charge dialog when the user
presses OK. Specify the composition of the initial charge. Specify a total flow, which
represents the total material for the initial charge. During the first time step the program will
calculate the liquid level.
Initial Liquid level 1:Specify the initial liquid level in the vessel. If there are two liquid phases, this is the
liqht phase. For use with initial charge mode 0 from outlet stream and 1 specify composition & liquid
level of charge. Default is zero.
Initial liquid level 2: If there are two liquid phases this is the heavy phase. Specify the level of the
second liquid phase (if present). Default is zero.
Initial utility outlet Temperature: If a utility stream is connected (for vessel mode 2 Flash with UA &
Utility) specify the outlet temperature of the utility. The default initial utility stream outlet temperature is
the utility stream inlet temperature with the assumption that the heat transfer is from latent heat.
OPTIONAL INPUTS:
Inlet nozzle position from top:
Default is 0 (inlet at top of vessel). Specify vertical location for the inlet nozzle. Only if you check the
liquid static head is option for this vessel, the height of liquid above the inlet nozzle will exert pressure
head on the inlet stream. This is useful if the dynamic vessel is part of an equation-based-network with
inlet flowrate based on backpressure from the vessel.
Include static head in output streams:
If outlets liquid streams of the vessel are connected to piping networks, checking this option will add the
static head of the liquid level in the vessel to the specified pressure in the vessel. This feature allows
performing more realistic piping network simulations in dynamic mode.
Three phase flash:
Checkmark this field to allow three phase (vapor-liquid- liquid) calculations for the dynamic vessel. A
light and heavy liquid level will be calculated. If two liquid outlets are connected, the liquid phases will
separate at the outlets. The Global K Value setting (ThermoPhysical menu > K-Values) for vapor –
liquid – liquid must be checked for this setting to apply.
116
Include Compression/Expansion Effect:

Checkmark this box to include work of compression/expansion in the energy balance for the vessel.
This will affect the calculated pressure in the vessel. If checked, a First Law energy balance and the
Maxwell relation H=U-PV will be used to calculate the pressure effect based on internal energy change
of compression / expansion.
Recorder On:
No time history data for the dynamic vessel will be saved (to disk) unless this option is switched on. If
the data is not saved, then it is lost once you leave the DYNAMICS MENU. This means it will not be
available for plotting and printing.
PARAMETER DEFINITIONS – PAGE 2 (OUTLET FLOW)
Liquid Flow Specifications:

Note that a RAMP controller can change the specified value at specified time(s) for all modes except
Control valve. This allows setpoint changes without use of a control valve and controller.
• Mole Flow Rate: Specify a molar flow rate for the liquid outlet. Liquid level will be calculated
based on remaining liquid.
• Mass Flow Rate: Specify a mass flow rate for the liquid outlet. Liquid level will be calculated
based on remaining liquid.
• Actual Volume Flow Rate: Specify a volumetric flow rate for the liquid outlet. Calculated
liquid volume will be used to determine the mass of liquid. Liquid level will be calculated based
on remaining liquid.
• Control Valve or Unitop: Specify the control valve (CVAL) UnitOp, which controls the outlet
flow. A PID controller can be used with the control valve to model a control system. This mode
is particularly useful to model a dynamic column with external reflux drum. You may specify a
pump, pipe, or compressor UnitOp if the dynamic vessel if part of a Node network.
• Constant Level: Specify a liquid level. During each time step excess liquid will be removed to
maintain the specified level. If liquid level is below the specification no liquid will be removed.
• Constant Mole Holdup: Specify a liquid holdup in molar units. During each time step excess
liquid will be removed to maintain the specified holdup. If holdup is less than the specification
no liquid will be removed.
• Constant Mass Holdup: Specify a liquid holdup in molar units. During each time step excess
liquid will be removed to maintain the specified holdup. If holdup is less than the specification
no liquid will be removed.
Vapor Flow Specifications:
If the program is to calculate the vessel pressure and a vapor outlet stream is present, then the flow rate
of that stream must be fixed at each time step. In CC-DYNAMICS there are two ways of fixing this flow
rate:
1. The user may specify the flow rate as constant throughout the simulation; or
2. The flow rate can be reset at each time step by either a PID or a RAMP controller.
117
In this “pressure calculated” case, you must specify the following:

1. If the vapor flow rate is to be fixed at a constant value for the entire simulation, then select one of
options 0, 1 or 2 for the Mode (mole, mass, or volume flow units) and enter the flow specification in
the Flow rate field. The engineering units will be those set as the flowsheet global engineering
units.
2. If the vapor flow rate is to be set by a PID controller, then select the “Set by control valve” option
as the Mode and enter the initial flow value in the Specification field (in global units for total flow
rate).
3. If the vapor flow rate is to be set by a RAMP controller, then select one of options 0, 1, or 2 for the
Mode, and enter the initial flow rate in the Specification field (using the corresponding global units).
Then schedule the vapor flows in the RAMP controller input.
If the total amount of material present in the vessel is less than the specified vapor flow rate, then the
pressure calculation will fail and issue an error message, but the simulation will continue.
Specify Liquid Levels
Minimum Level:
This optional input will prevent the liquid level from going below a specified mark input by the user. If the
level goes below this mark DVSL will stop emptying the vessel until the specified liquid level is reached
again. This level is measured from the bottom of the vessel, therefore the default value is zero.
PARAMETER DEFINITION – PAGE 3 (RELIEF DEVICE)

DIERS Relief Valve Specifications
The dynamic vessel may be fitted with a relief valve which is simulated by the methods and practices
established by the Design Institute for Emergency Relief Systems (DIERS). This description is intended
to describe to users how to use the relief device rating portion of CC-DYNAMICS. It is not intended as a
course on relief valve sizing. It is assumed that the user is already familiar with relief valve sizing
techniques and terms.
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Vessel Model:
The fluid characterization of the vessel under relief conditions, options are as follows:
Bubbly
Churn-Turbulent
Homogenous
The Bubbly vessel model assumes uniform vapor generation in the liquid phase with vapor/liquid
disengagement within vessel. The Churn-Turbulent model assumes uniform vapor generation; however,
with Churn-Turbulent, there is greater vapor/liquid disengagement. The Homogenous vessel model
assumes there is no vapor/liquid disengagement and is useful for viscous fluids or short venting times.
The “Non-boiling height” modification of the Churn-Turbulent vessel model has not been included in this
program.
Device Type:
The device type can be a relief valve, a rupture disk, or a relief valve followed by a rupture disk.
C0:
C0 is a data correlation parameter for Bubbly and Churn-Turbulent models. Normal values range from
1.0 to 1.5. Generally speaking, the greater C0, the less likely two-phase venting will occur. Default is
1.2.
Nozzle Area:
The cross sectional area of the relief system nozzle.
Discharge Coefficient:
This is the roughness factor of the relief device. For relief valves, this has a value of 0.975. For rupture
discs, this is typically 0.625.
Above Ground:
Please enter the elevation of the vessel above the pad level.
PRESSURE DATA
Set Pressure:
The “lift” or opening pressure of the relief system. Typically this number is within 10% of the maximum
design pressure for the vessel.
Back Pressure:
The flare or relief system pressure on the backside of the valve. When the vent is connected to a NODE
UnitOp, this field will be the backpressure for the relief device until the relief device opens. In such a
case backpressure will then be calculated by the piping network.
Max pressure:
Pressure rating of the vessel.
Vent Flow Model:
The vent flow model may be selected from the following list (see DIERS Handbook for full descriptions):
HEM (Homogenous Equilibrium Model)
ERM (Equilibrium Rate Model)
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Henry-Fauske HNE
Non_Flashing Liquid
Single Phase Vapor
Adequate fire facilities exist:
This is used in the API 520/521 fire model. Select from options: Adequate fire and drainage facilities
exist or adequate fire and drainage facilities do not exist.
Fire Model:
Select one of the following fire models:
0 No Fire
1 API-520/521
2 API-2000
3 OSHA 1910.106
4 NFPA-30
F Factor:
This factor is for adjusting the fire heat load for the environment. Below is a list of standard values:
Vessel configuration F Factor
Bare Vessel 1.0
Insulated Vessel 0.3
Sprinkler System 0.3
Both Insulation and Sprinklers 0.15
Ignore top head in exposed area calculations:

This check box is used to specify whether or not to exclude the area of the top of the vessel for the
exposed area calculations.
FOR VAPOR RELIEF ONLY

Kb:
For vapor relief systems, enter the Kb. Kb is defined as the backpressure correction factor for vapor
relief.
FOR LIQUID RELIEF ONLY

Kp:
For liquid relief systems, this is the capacity correction factor for overpressure.
Kw:
For liquid relief systems, this is the capacity correction factor for backpressure.
Kv:
For liquid relief systems, this is the viscosity correction factor. Kv = 1 for non-viscous fluid.
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PARAMETER DEFINITIONS – PAGE 4 (CALCULATED RESULTS)
Vessel Temperature
Vessel Pressure
Liquid Level 1
This is the liquid level for the light phase liquid. If there is only one phase of liquid, this is the total liquid
level.
Liquid Level 2
This is the liquid level for the heavy phase liquid.
Vessel Volume
This is the calculated volume of the vessel.
Liquid1 Volume
This is the liquid volume for the light liquid phase. If there is only one liquid phase, this is the total liquid
volume.
Liquid 2 Volume
This is the liquid volume for the heavy liquid phase. If there is only one liquid phase, this is shown as
zero.
Vapor Volume
This is the vapor headspace volume.
Overall heat duty
This is the total heat transferred to/from the vessel.
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TOPOLOGY
The dynamic vessel may have up to 3 inputs and 3 outlets; the inlets may be in any order. The outlets
are listed with the vapor outlet first, followed by the heavy liquid outlet, and then the light liquid outlet. In
the event there is only a single liquid phase, all liquid flows out the bottom outlet. Utility streams are
connected to the utility coil section of the symbol.
OTHER UNIT OPERATIONS
Other unit operations modules are also provided with a CC-DYNAMICS, CC-ReACS, or CC-DCOLUMN
license.
These include:
• The RAMP Controller
• The Time Delay
• The Time Switch
• Commonly used steady state unit operation
THE RAMP CONTROLLER
The Ramp controller unit is used to change various operating parameters with respect to time. In
dynamic simulations, the scheduling ramp may be used to simulate operator functions such as opening a
valve at time = t.
Each scheduled ramp can only act on a single parameter.
Controller Type RAMP can control both: inlet streams and UnitOp parameters:
1. Stream: This mode causes the RAMP to adjust an inlet stream variable during simulation.
2. UnitOp: This mode causes the RAMP to adjust a unit operations parameter during the simulation.
Stream/UnitOp ID:
Enter the ID number for the stream or UnitOp, which has the variable to be reset by the RAMP.
Variable Number:
This field is used to identify the variable, which is to be continuously reset by the RAMP. If this variable
is from a dynamic UnitOp or from a stream, a list of the available variables will be displayed and the user
may click on the desired item to select it. If the variable is from a steady state UnitOp then you must
type in the Variable Number (Variable Numbers can be found in the on-line manual) Time (Min) And
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Value:
This is a spreadsheet style chart of how the value of the parameter changes in time. CHEMCAD
automatically interpolates between values to determine the value for each time slice in the dynamic
simulation.
Controller Mode:
There are four different ways of simulating disturbances. Each one has its own options.
• Use table below: The user can input a table of variable values vs. time directly.
• Random disturbance: The user can input a minimum and maximum value for RAMP to set the
variable value randomly.
• Sine wave: The user can input the parameters to simulate a sine wave disturbance.
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• Disable ramp control: Using this option will disable the RAMP, and the variable will not be
adjusted.
THE TIME DELAY UNIT OPERATION
The Time Delay unit is used to simulate delays in dynamic simulation, such as pipe delays.
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Delay time:
The user specifies the duration of the time delay which the stream experiences.
TOPOLOGY
Time delays have only one inlet and one outlet.
THE TIME SWITCH UNIT OPERATION
The Time Switch UnitOp is a process flow scheduling tool. It provides a time schedule for the direction
of these flows.
The dialog box will contain one row of fields for each outlet stream coming form the time switch. This
now will enable the user to direct all process input (to the time switch) through the outlet stream during
the times specified.
There are four fields for each row. These are:
1. Outlet No.
2. Starting time
3. End time
4. Deactivate switch
These are described below:
Outlet No.: Within the Time switch, streams are identified by position number. Positions are number
from the outside in. In other words, the outlet position located the farthest from the inlet position is
position number one. In the above example dialog box, this position is labeled “Stream 1”. The outlet
position located closest to the inlet position will receive the highest position number. In the above
example dialog box, this position is labeled “Stream 3”. All other positions are relative to these positions.
These statements apply only to the standard Time Switch icon (the icon supplied as part of the CC-
ReACS program). The user can create his/her own icon, which follows different valves.
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Starting time: This field designates when flow through this outlet will begin. Starting time is specified in
minutes from time zero.
End time: This field designates when flow through this outlet is to cease. End time is specified in
minutes from time zero.
Deactivate Switch: This checkbox turns the schedule for the outlet off.
TOPOLOGY
The Time Switch UnitOp has one inlet stream and up to eight outlet streams.
STEADY STATE UNIT OPERATIONS
In addition to the unit operations modules already described, your CC-DYNAMICS, CC-ReACS, or CC-
DCOLUMN license entitles you to use other unit operations modules within the CHEMCAD system. The
one restriction on the use of these modules is that they can only be used in dynamic mode.
The following unit operations in the CHEMCAD library are available for use with CC-ReACS, CC-
DCOLUMN, or CC-DYNAMICS without an additional license:
• Calculator
• Component Separator
• Compressor
• Controller
• Divider
• Excel Unit
• Fired heater
• Flash vessel
• Heat exchanger
• LLV flash
• Mixer
• Node
• Phase generator
• Pump
• Stream Reference
• Valve
• User-Added
• Subflowsheet
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In addition to this list, the following unit operations in the CHEMCAD library are available for use with
CC-DCOLUMN without an additional license:
• SCDS distillation
• Tower distillation
• Tower Plus distillation
Whenever a steady state unit operation is used in a dynamic flowsheet, the user is making the implicit
assumption that the dynamics of that unit operation are very, very fast. Technically, they are assumed to
be instantaneous. If this is not a reasonable approximation, consider using the tank and time delay
UnitOps to build in some of the dynamic effects of these modules.
DYNAMIC TECHNIQUES
This section is intended to help you with doing dynamic simulation work. Dynamic simulation involves
activities much more complex than those encountered in steady state calculations. The user must
gather more information about the process under consideration, and knowledge about control systems
and instrumentation is advantageous.
Before any complex control system of a technology is installed, a dynamic simulator can be used to
analyze the system, to assess its future performance, and to detect possible problems or infeasible
schemes. Dynamic simulation can also help during process start-up and in the tuning of the control
system.
Dynamic simulation of industrial technologies requires dynamic mathematical models of unit operations
as well as a special dynamic “engine” or a solver, and reporting subsystem.
CC-ReACS was the first implemented dynamic module of the CHEMCAD Suite. This engineering
software tool was designed to simulate the behavior of batch and semi-batch vessel reactors. CC-
ReACS contains all fundamental dynamic units and the solver for general dynamic simulation.
CC-DCOLUMN is a software tool that involves generalized dynamic simulation distillation columns. It
can be a powerful tool for studies of batch or semi-batch distillation units, and it can be equally well used
for studies of continuous distillation, including complete distillation train of many columns.
The CC-STEADY STATE and CC-DCOLUMN combination is perfect for the design of continuous
distillation systems, where CC-STEADY STATE provides theoretical solution of the problem and
prepares the initial data for dynamic simulation. Similarly, the combination of CC-BATCH and CC-
DCOLUMN is ideal in solving batch and semi-batch distillation systems, as CC-BATCH allows you to
understand behavior of the column before control systems are introduced. CC-BATCH is a CHEMCAD
Suite module for batch and semi-batch distillation.)
The mathematical models of CC-DCOLUMN are extensions to the steady state distillation models
(SCDS, TPLS, TOWR) by a set of differential equations describing the mass, component and heat
balances of a dynamic column. Only the extended dynamic SCDS model can make use of the
component mass transfer model as well.
CC-DCOLUMN follows the general philosophy of the CHEMCAD Suite, that is, the program should be
easy to use. From this point of view, it can be used as a multipurpose and multifunctional unit operation
with a set of built-in process equipment pieces and with a set of built-in control algorithms.
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“Easy to use” does not necessarily mean that the program would be successfully operated by users of
no experience with dynamic simulation, or those who do not know the special dynamic simulation
techniques of the CHEMCAD Suite. This section helps the user to gain this experience.
This section consists of two parts. The first part is a detailed overview of the fundamental techniques of
dynamic simulation using the CHEMCAD Suite. The usage of CC-DCOLUMN is discussed in the
second part. With continuous and batch distillation examples, we will explain the solution of theoretical
and practical problems that can be solved using dynamic simulation.
FUNDAMENTAL TECHNIQUES
THE CONTROL VALVE, CVAL
The control valve (CVAL) calculates the flow rate through the valve. The terms "the control valve" and
CVAL are used interchangeably in this manual.
HOW THE CONTROL VALVE MODIFIES THE FLOW RATE
Rule 1.
The Control valve has no volume and has no dynamic property, so the mass flow rate at the outlet is
always equal to the mass flow rate at the inlet.
Rule 2.
The user who works with the flowsheet should make use of the calculated flow rate.
Techniques:
1. Place a control valve at inlet stream of a flowsheet. The control valve should directly follow the feed
arrow in the stream. In this case, the flow rate of the inlet and outlet streams will be reset to the flow
calculated by the control valve.
2. Use the “optional mass flow rate transfer” option of CVAL if the source of the inlet stream is a
passive unit. A unit is passive if it cannot take over the calculated flow rate from the control valve.
Typical passive stream source units are stream divider and stream reference models. The following
example shows the technique that uses the stream divider.
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The setting of control valve:
The setting of stream divider:
The state of the system at time point (k)
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This solution means that at every time point (k) the streams – from the source point through the valve -
have identical flow rate values as calculated by the control valve at time point (k-1). The unit operations
have specifications identical to the flow rate calculated by the control valve at time point (k) and
transferred to the divider unit. (The large difference between stream values calculated at step k-1 and
unit operation specifications set at time k results from quick opening of the control valve in this example.)
3. The next technique demonstrates application of the stream reference model.
The settings for stream reference model are:
The setting for the control valve is:
where
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Results at time point (k) are the following:
Note: With the stream reference model, you should consider conversion of engineering units. The
actual mass flow rate unit of the example above is kg/h, but the SREF defaults to lb/h. CC-
DCOLUMN will copy the internal stored value of mass flow rate = 3041.7971 * 2.20462 = 6706.0146
lb/h from the control valve to the stream reference model. Because of this specific behavior, you
should select lb/h as flow unit in stream reference model.
4. Use the mass flow rate transfer option of active units. A unit is active if it can take over the
calculated flow rate from the control valve. Typical active stream source units are the dynamic
vessel and the dynamic column models. In this case, you should always specify the ID of the
control valve that will calculate the flow rate for the active unit. The next example shows this
technique using a dynamic tower model with controlled bottoms flow rate.
Note: A horizontal vessel is assumed in the dashed box. This is a part of the dynamic
tower model and it is handled by built-in algorithms. (Unit ID of column is 10)
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The setting of the “vessel” is:
This information is sufficient for the model; the actual value of flow rate will always be transferred
from unit 13. In this case, there is no need to specify “flow rate transfer” option in the dialog box of
the control valve.
You are allowed, however, to apply the passive unit approach, even if you are working with an
active unit. To do that, you would refrain from applying the “By control valve” method of the active
unit. The “vessel” specification is now:
The control valve specification is now:
In the example above, you tell CC-DCOLUMN to fix the flow rate of the bottoms stream to some
value. Then, you instruct CVAL to copy the calculated flow rate directly to the equipment (unit
operation) specification. Both techniques, that is, the active and the passive approach, can be
applied interchangeably with active unit operations of CC-DCOLUMN dynamic modules. (Note: The
active unit operations are: Dynamic Columns, Batch Reactor, and Dynamic Vessel.)
5. The next technique is similar to the previous one. Here we used a separate (discrete) reboiler
system: heat exchanger and vessel. In the picture you can see the column bottom and the vessel
with a liquid level control loop combined together.
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The specification for the vessel is:
and for the control valve it is:
It is usually much simpler to apply the active unit approach because only one specification is
needed. The following picture demonstrates this approach for the vessel:
HOW TO MODIFY THE VALVE POSITION
The flow rate through the valve is based on the valve position. The actual value of valve position is
stored in the control valve dialog box.
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Rule 1.
If a control valve is not related to a controller, then the user should define a method to set the valve
position. Note that CC-DCOLUMN always displays a warning message when a controller ID is not
defined. From the viewpoint of dynamic simulation, this message can be ignored.
Rule 2.
If the output signal of a PID controller is used to determine the valve position, the control valve must
have a designated controller ID as part of its input.
Techniques:
1. The simplest technique is to set a constant valve position as defined by the user before the start of a
dynamic simulation. This solution is not very typical, because the user cannot modify the valve
position during the simulation.
2. A good and frequently used technique is to define a valve position sequence using RAMP model.
You can see below the flowsheet that makes use of this technique, where the Control Valve ID
number is 3 and the RAMP ID number is 2:
The RAMP specifications are:
The RAMP schedule is:
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The RAMP model sets the valve position (Parameter ID = 11) of the control valve (Unit ID = 3) by
the predefined curve. The time point – value data pairs represent the break points of the continuous
curve. CC-DCOLUMN makes a linear interpolation between these points. With a study of batch
technologies, we can define special control sequences using 0 % and 100 % valve positions (On /
Off or Open / Closed). It is also possible to define special control sequences using the Valve
operation option available on the CVAL dialog (see picture below).
The first picture shows the valve position manipulated by RAMP model. The bottom-left picture
shows the actual flow rate for linear valves and the bottom-right one shows it for an equal
percentage valves.
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A circle indicates the critical regime for an equal percentage valve. Detecting this regime, CC-
DCOLUMN displays a warning message suggesting, either that the user select a linear valve or to
use equal percentage valve of smaller size. From a practical viewpoint, equal percentage valves
are recommended for continuous processes and the suggested working range of these valves is in
the range of 60% -70% opening. For batch technologies or for valves that would be able to close
completely, linear valves should be used, and the maximum flow rate should be matched with the
valve for 100% opening.
3. It is possible to use CONT (the steady state controller) model in FF (Feed Forward) mode to set
valve position. This enables the program to calculate the desired valve position by a simple
algorithm.
4. Another technique is to directly determine the valve position by a signal from PID controller. The
elements found in the next picture form a typical simple control loop. In the technique presented,
the RAMP model generates the current values of the set point. Let’s study the relationship between
the control valve and the PID controller.
CC-DCOLUMN uses cross-linking to define the relationship. In the control valve dialog box, you should
define the controller ID number, and in the PID controller dialog box you should specify the ID number of
the control valve.
This is a portion of the control valve dialog box:
And this is a portion of the PID controller dialog box:
For instance, the control loop can be organized similar to this one:
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Note:
CC-DCOLUMN uses a signal expressed in milliamperes to transfer information between elements of a
control loop. The default range is 4 – 20 mA. The user can modify this by selecting signal expressed in
volts, in range of –10 – +10 V for example. In such case, the user should be sure to recalculate the
parameters correctly.
The maximum control signal refers to a totally open valve, only in cases where the valve has been
defined as NC (Normally Closed). NC valve is the default valve type in CC-DCOLUMN. To redefine a
valve as Normally Opened (NO), it is necessary to enter different values for the Av and Bv parameters of
the valve. If the 4 –20 mA signal range is used, then these parameters should take values of Av = -
0.0625 and Bv = 1.25. In this case, the maximum control signal refers to a totally closed valve.
The Control valve has several special parameters. These are:
If the downstream is going to pressurized equipment, and the program is to calculate the actual pressure
of this unit, use downstream specification (Destination ID). In this case, the downstream pressure
specification refers to the initial value only. However, in this case it is required to specify initial
downstream pressure.
The static head is a similar additive variable, and it can be constant or variable (when modified by a FF
controller).
The next picture displays signals taken from the above example loop. It is apparent that an equal
percentage NC valve has been used (as the signal grows, then the opening grows; this valve never
closes completely.)
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The control signal and valve position for NO linear valve follow:
It must be pointed out that applying a Normally Opened valve requires re-defining the PID controller
parameters as well. It will be described in the section “How to specify error function”.
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SIZING, INITIAL STATE OF CONTROL VALVE, TROUBLESHOOTING

The size of a valve is defined by valve flow coefficient (Cv). This value can be determined from existing
valve specifications or it can be defined by the user. CC-DCOLUMN conveniently provides the user with
a control valve sizing tool. The Cv depends on the physical properties of the stream and on the pressure
drop of the valve. Recommended steps in CC-DCOLUMN are:
Switch to steady state simulation mode
Specify the inlet stream of valve (set the flow rate to the maximum possible value)
Estimate the pressure drop
Run the sizing option
Verify the calculated variables (CC-DCOLUMN writes them into the parameter list of the CVAL
automatically)
Calculate control valve only (that is, “run” it with “selected units” option)
Verify calculated valve position
Repeat these steps until you can accept the valve size
Note: The value of Cv = 9 has been set in CC-DCOLUMN. If you are working with very small
stream flow rates, then this valve size may be too large. In such a case, follow these rules: For a
good range of control, the calculated flow coefficient (Cvc – actual valve flow coefficient ratio) should
fall between 0.5 – 0.8. Because the sizing routine gives the Cvc value, then you can estimate the
value of Cv, too. You can try finding optimum ranges for linear and equal percentage valves
independently. The estimated Cv value should be entered manually into the CVAL dialog box, to
replace the standard minimum value of 9.
At the end of the sizing procedure (and possibly after entering the correct value of Cv by hand) you will
want to get the initial state of the valve. Calculating the flowsheet in steady state is then the best way of
getting initial parameters for future dynamic simulations.
Troubleshooting: An oversized control valve can be a source of oscillation in a controlled system. The
following plots show examples of "valve chattering" caused by using an excessively large valve. The
solution here is to decrease the valve size.
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The PID Controller, PIDC

The PID Controller continuously measures the user specified variable, and based upon the specified set
point for that variable, sends a controller output signal to a control valve.
WHAT IS A CONTROL LOOP?
A schematic diagram of one possible local control loop is shown below:
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The structure of the loop using CC-DCOLUMN models is a little bit different:
We would like to point out that the transmitter (or sensor) is a part of the CC-DCOLUMN PID controller
module and the CC-DCOLUMN control valve is a part of the process. Any change in the setting of these
units will require tuning of parameters of the PID algorithm. We have already discussed the control valve
settings. The specification of the transmitter is related to the specification of the PID parameters in the
PIDC model. From now on we will use the word “transmitter” and not the word “sensor” here, because
we will be concentrating on the 4 – 20 mA signal produced by transmitter. The working method of a
sensor is not important from this standpoint.
HOW TO SPECIFY A TRANSMITTER
You need to understand how the parameters of a transmitter in the PIDC dialog box should be specified.
The measured variable definition and the range of the measured variable are involved. If problems in
operation of any control loop occur, then we recommend inspecting the range definition first.
Notes: Any modification of range will influence the sensitivity of the controller, so tuning the PID
parameters will be necessary. Apply the quadratic type equation for mass flow rate control, and the
linear equation otherwise.
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HOW TO SPECIFY ERROR FUNCTION
The control error is defined as the difference between the current value of the measured variable and the
desired value (the set point). The desired value can be either a constant or a time dependant variable.
A graphical explanation of the error function is given below:
So, if the measured variable increases and the process response increases, then the error function is
defined as the difference between the set point and the measured value (definition 1); If measured value
increases and the process response decreases, then the error function is defined as the difference
between the measured value and the set point (definition 2).
Note: The error function is calculated in milliamps (or volts).
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Examples:
Assume you are measuring the temperature at the process outlet of a heat exchanger and regulating
that temperature by controlling the heating agent flow rate at the utility inlet, and the control output is to
close the NC valve causing the measured temperature to decrease (the answer decreases), then you
should apply definition (1).
Assume you are regulating the liquid level in a vessel by controlling the liquid outflow from the bottom of
the vessel. The control valve is located at the liquid outflow stream, and you measure the liquid level in
the vessel. If the NC valve opens (control output increases), then the measured variable (the level as
the process answer) decreases. Your error definition should be (2).
Now, you would like to control the level in the vessel, but you prefer to locate the valve at the feed inlet to
the vessel; the NC valve opens (control output increases) and the measured variable (the level as the
process answer) increases too. You would apply definition (1).
HOW TO SPECIFY PARAMETERS OF PID
You have to keep in mind the working sequence of a controller:

- It reads the measured value and transforms it to mA by the sensor / transmitter function
- It reads the set point value and transforms it to mA by the sensor / transmitter function
- It calculates the error using the error function selected by user
The calculation a PID algorithm means
calculate the P term as:
100
P= ⋅ error
PB
PB is the gain of the process defined by:
( ∆ (process _ answer ) / ∆ (control _ output )) ⋅ 100
calculate the I term as:

100 1
I= ∫
⋅ ⋅ error ⋅ dt
PB TI
TI is the integral time constant in minutes (the time unit is minutes in the dynamic simulation)
calculate the D term as:
100 d(error )
D= ∗ Td ∗
PB dt
Td is the derivative time constant in minutes.
calculate the control output signal as
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Coutput = P + I + D + C0output
C 0output is the output at steady state, calculated at the initialization of the simulation.
- in the equations above P,I,D and the calculated control outputs have mA as the unit of measure
Example: calculations for a P I (proportional, integral) controller:
Control valve is NC, linear, range 4 – 20 mA
Transmitter of measured temperature is linear, range 20 – 80 C : 4 – 20 mA
10 % opening on the control valve decreases the temperature by 1.5 °C
What is the value of PB?
The controller output is 66% at the steady state working point (at the set point for example)
If the current temperature is higher than the set point by 0.1 °C, then
- what is the new control output, and
- what is the new valve position?
Solution:
∆ (control _ output ) = (20 – 4) * 10 / 100 = 1.6 mA
From the equation of transmitter we get

∆ (process _ answer ) = 1.5 * (20 – 4) / (80 –20) = 0.4 mA
PB = 100 * 0.4 / 1.6 = 25
C0output = (20 – 4) * 66 / 100 = 10.56 mA
If the current temperature readout is higher than the set point by 0.1 C, then
Error = (MV – SP) = 0.1 * (20 – 4) / (80 –20) = 0.0267 mA
The current control output (with simplified I-term calculation) is:
C 0output = 100 / 25 * 0.0267 + 10.56 = 10.67 mA
The new valve position is 10.67 * 100 / (20 – 4) = 66.67 %

In most situations, it is enough to apply the PI algorithm. The overall rules of PI tuning are:
- Estimate time constant as part of the time (typically, 60% – 65%) needed to move the system
from a steady state point to another steady state (in the example above, this is the time for the
experiment to reach final temperature after a change of cooling stream)
- If you observe slow response of the control loop then decrease the time constant
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- If you experience oscillation during the simulation then increase the time constant
Guidelines for advanced parameter tuning can be found in handbooks for control engineers. It must be
pointed out that a simulation performed in steady state can help you find several valuable parameters. It
is also important to run steady state simulations to determine the initial state for the dynamic
calculations.
SPECIAL PARAMETERS OF THE PIDC MODEL
You can find these parameters in the second tab of the PIDC dialog box. It is important to understand
that CC-DCOLUMN PIDC is a model of an analog controller or, in other words, the model models an
analog valve actuation. This kind of actuator does not keep the valve at its last position, but eventually
moves it to its final position. This final position is fully closed (NC valve) or fully opened (NO valve).
The special options can be used in batch or semi-batch technologies. If a controller goes into the limited
area or it is out of active time then its output gets the minimal value and it will close or open very quickly.
This working mode can have a lot of benefits but it can also cause oscillation. The use of these
parameters strongly depends on the technology and on the concept of control.
CONTROL STRUCTURES
We have discussed the schematic diagram of an easy control structure. This is the local control loop.
The operators of a process control system should define the set point for any local loop. The set point
can be constant over a period of time, or the operator can modify it from time to time.
Applying a constant set point in dynamic simulation is easy. It is enough to define the set point value in
the dialog box of PID controller model.
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WHAT IS THE LOCATION OF THE PID CONTROLLER IN THE FLOWSHEET
The first rule in CC-DCOLUMN is that the PID controller is a unit operation and it should be connected to
other unit operations with process streams. The second important rule is that the layout of the control
loop should always be carefully analyzed. You have to consider both location of the control valve and
the location of the PID controller.
In most cases, you insert the controller and the control valve into an existing flowsheet. Therefore, you
need to analyze the flowsheet itself. Check for the following points:
- What are the practical rules of control engineering
- Where is the measured variable (is it a stream, or is it a unit operation variable)
- Where is the adjusted point (location of control valve in the flowsheet)
- What unit operations are between the adjusted and measured points
- What is the actual and / or possible calculation sequence
- What is the time step of the dynamic simulation
The selection of location is easy if the controlled variable is the flow rate of a process stream. You just
insert the controller into the appropriate stream and this stream becomes the inlet stream of the
controller. The location of the control valve can be before or after the controller.
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In all other situations, you should take into account that the measured object is defined in the control
model. Therefore, you are free to locate the controller anywhere in the flowsheet. For practical reasons,
it is the best is to locate controller and control valve together on the same stream. So, under optimal
conditions, you would locate the controller at the stream where the control valve has been placed to
adjust the process.
The intention of the examples of this manual is to demonstrate good schemes for the control systems of
distillation columns. You can follow this logic when you apply more powerful control structures than a
local loop.
In the next example you will see three different solutions for the control of column pressure. All of them
work:
- The locations of the control elements resemble the classical way of thinking in the first solution.
- The second solution follows the logic described above as “use controller and control valve
together in the same stream”.
- In the last solution, we made a little change in the sequence of unit operations, but the solution
handles the calculation sequence (unit 1, unit 2, unit 3, …) much better than two preceding
solutions.
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CC-DCOLUMN provides complex control structures as follows:

- Cascade control system
- Set point tracking control system
- Set point control system
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HOW TO USE CASCADE CONTROL SYSTEM
The PIDC model of CC-DCOLUMN includes all parameters needed for a cascade control structure. We
will explain the parameters by example of a typical control solution.
The picture below shows a section of this technology. The objective is to maintain the temperature of a
tray in the bottom section of a distillation column when the concentration of the feed changes.
We have defined a pseudo side stream [14]. This stream has nearly zero mass flowrate but it transfers
the temperature, pressure and concentration data of the tray to this dummy stream. Primary controller
[9] has been inserted into this stream. The measured variable is the temperature of the stream, which is
equal to the tray temperature.
The adjusted variable is the set point of the slave controller [16]. We then manipulate the steam flow
rate of the reboiler [15] by adjusting the slave controller set point.
The CC-DCOLUMN dialog box defines the relationships between the units.
For the primary loop the only special definition is the slave identification:
149
For the slave loop, the only special definition is the master or primary loop identification:
The units mutually communicate with analog signal expressed in milliampers. The actual temperature
and mass flowrate profiles can be seen below:
150
HOW TO DEFINE A SET POINT TRACKING SYSTEM

Using the RAMP model of CC-DCOLUMN, you can define time dependent profiles for any variable in the
flowsheet. A RAMP can be used to change the set point of a controller. The following simple example
demonstrates position setting at the valve:
The RAMP model has the following parameters in mode 0 (Use the table below):
151
HOW TO DEFINE A SET POINT CONTROL SYSTEM
Set point control can be achieved by inserting a new unit into the control structure to calculate the real
time set points using online process data. In the manual, we will demonstrate a simple example only.
Advanced users can change the calculator model with Excel unit operation or with special, user-written
calculation algorithms.
This example uses a batch technology. We used the set point controller of the local control loop to
control the reflux flowrate. A pictorial of a section of the technology follows:
152
The reflux ratio versus time profile is given. R-profile (RAMP) model keeps track of the profile and
passes the actual reflux ratio to the SPC model (Set Point Controller), which produces an actual set point
for FC (local flowrate) controller. The red arrows show the direction of information transfer. There is no
information conversion to mA and back in this case.
The setting of RAMP follows:
The SPC model calculates the actual reflux flow rate = set point value as desired, according to the
equation:
R = Rratio * D {Adjusted variable = Scale factor * Measured variable}
where R and D are reflux and distillate flow rates, respectively.
The SPC model reads the real time data of the distillate flow rate; (this is the stream 8), calculates the
real time set point and writes this into the parameter table of the FC model. Eventually, FC controller
(PIDC) modifies the reflux flow rate. It is also possible to calculate on-line value of reflux ratio – see the
trend charts.
The SPC was modeled using the CC-DCOLUMN CONT (Steady State Controller). The data entered
into the dialog box of CONT are:
153
Below are several trend charts demonstrating the response of the control system, which appears to be
satisfactory.
154
Using the error chart, we can calculate the maximum error of the reflux flow control. This is 14 kg/h and
the overall difference is 5 kg/h. It is also necessary to point out that the column was under startup
conditions for 30 minutes at total reflux, and the actual reflux ratio profile was activated after startup
finished.
APPLICATIONS OF STEADY STATE MODELS IN DYNAMIC SIMULATION
Earlier, we demonstrated that the stream mixer (MIXE) and the stream divider (DIVI) could be applied as
steady state unit operations in dynamic mode. Theoretically, these units do not have any volume or
dynamic properties. They are simulated with simple mass and heat balance equations. The basis of this
philosophy is the fact that the space of the processes of mixing and / or of stream distribution is small.
The residence time and time constant of these unit operations are very small compared to the time step
of dynamic simulation, which is in turn much smaller than time constant of a distillation tower for
example. Therefore, we can neglect the diagnosis of these units. The steady state model of the valve
model (VALV) simulates pressure drop only and it is similar to MIXE and DIVI in this respect. You can
make similar assumptions for liquid pump (PUMP) or for gas compressor / expander (COMP / EXPN).
In many cases, you can accept the simple assumption described above for heat exchanger (HTXR) and
for pipes (PIPE). In such cases, you can neglect the influence of unit’s dynamics on the process
dynamics because it can be in fact small, or because you can assume that the control of temperature
(heat exchanger) is perfect.
Fundamental Rule
Never manipulate intensive variables of a stream directly. Use a one-
sided heat exchanger with outlet temperature definition to set a stream
temperature. Use one of the VALV, PUMP, COMP or EXPN models to
manipulate a stream pressure. Try to use pre-defined streams or
separate component streams combined with mixer or component
separator model for manipulation of concentration. You can combine
these solutions in combination with a RAMP model as well.
HOW TO USE THE HTXR MODEL
Discussed here is a more complicated system using HTXR as a simple temperature setting device. The
example is a separated condenser system for a distillation column. It provides total condensation.
155
Solution 1.
Specify the heat transfer area and heat transfer coefficient of unit E1. This is a good approach because
it means using the rating mode for the heat exchanger but the heat transfer coefficient is kept constant.
Solution 2.
Use the "simulation mode" of CC-THERM to re-calculate the value of the heat transfer coefficient. This
is a rating mode also and uses the exchanger geometry to determine the outlet stream conditions.
Both solutions use steady state modules for the heat exchanger.
156
For advanced use of CC-DCOLUMN, we present a quasi-dynamic simulation of heat exchanger:
The dashed box covers the dynamic model of the heat exchanger. Each of the stream reference (SREF)
unit operations copies its inlet to its outlet using a scale factor. The scale factor is the time step (unit is
hours) for the inlet points and reciprocal of time step for the outlet points. The shell side at the start of
calculation defines the initial state of the internal recycle stream: flow rate = mass (volume * density), T,
P, and concentration have values of stream Shell_In at time zero. This simple model can take into
account the dynamic properties of the shell side.
HOW TO USE THE PIPE MODEL
To calculate the piping pressure losses between equipment, you normally use the PIPE model. You can
assume that a plug flow model can describe the flow inside a pipe. This assumption results in a well-
defined residence time. If you cannot neglect the effect of this time delay, then you can apply the
following solution.
157
Flowsheet
Solution
Tables
Time delay (DLAY) unit operation gets calculated data from the control model.
158
The control model uses the equation as follows:

Time = (Pipe_length) / (Linear _velocity * 60) [min]
DYNAMIC SIMULATION OF A DISTILLATION COLUMN

The SCDS, TPLS and TOWR distillation models can be used to perform dynamic distillation simulations.
They can be used to analyze dynamic responses of distillation columns without any control system
around it, or you can use controllers. A wide range analysis, ranging from the very simple to the very
complex can be performed. To run the distillation models in dynamics, you need a license for CC-
DCOLUMN.
Since the dynamic distillation menu is common to the three models available (SCDS, TPLS, TOWR),
however all examples in this manual will be run using the SCDS distillation model.
WHICH ICON OF SCDS SHOULD YOU USE IN A DYNAMIC SIMULATION?
The icons of CHEMCAD unit operations include three different things, these are
- the symbol; this is a visualization of the equipment
- the model; this is mathematical algorithm used for the calculation of that equipment
159
- the link; this makes the connection between the symbol and model; in practical terms, the
product of linking is the icon.
According to this concept, you can theoretically use any of CC-DCOLUMN column icons (and their unit
operations) in a dynamic simulation. Practically, it is better to select the specialized Dynamic Column
SCDS icon if your intention is to connect the distillation unit to other unit operations. This is because, not
all icons have enough connection points (inlet / outlet points on the symbol).
Therefore, the following SCDS icon is recommended:
This icon involves built-in control loops and built-in dynamic vessels (both for condenser and/or reboiler
systems).
160
The next icon does not look as attractive, but it can be used as well, as it includes enough connection
points.
You can simulate systems with separated cooling/heating, too. The next picture shows this concept and
a possible solution for a packed batch distillation column.
In special cases you might want to draw your own icon with CHEMCAD’s built-in symbol builder.
161
COLUMN DYNAMICS WITHOUT ANY CONTROLLER
Let’s start studying techniques of dynamic column calculations with a typical distillation problem. Let’s
choose a situation where the feed of a well-working column changes. This job is installed together with
other examples during the installation of the CHEMCAD Suite under \CCDATA\Examples\Dynamics.
Job name is FEEDCHANGEDCOLM. It contains the starting data and information.
The components and thermodynamic calculation methods follow:
COMPONENTS
ID # Name
1 3 Ethane
2 4 Propane
3 5 I-Butane
4 6 N-Butane
5 7 I-Pentane
6 8 N-Pentane
7 10 N-Hexane
8 11 N-Heptane
9 12 N-Octane
THERMODYNAMICS
K-value model : SRK

Enthalpy model : SRK
Liquid density : Library
The feed changes at the start of the study from Feed_1 to Feed_2 as:
-----------------------------------------------
Stream Name Feed_1 Feed_2
-----------------------------------------------
Temp C 50.0000 50.0000
Pres bar 15.0000 15.0000
-----------------------------------------------
Total kg/h 19800.0000 20000.0000
-----------------------------------------------
Component Kg/hr Kg/hr

Ethane 1200 1473
Propane 3400 3156.4
I-Butane 4000 3787.7
N-Butane 4100 4839.8
I-Pentane 2500 2314.7
N-Pentane 2000 1893.8
N-Hexane 1300 1262.6
N-Heptane 800 841.7
N-Octane 500 430.3
-----------------------------------------------
162
The column is in steady state before the change of feed and it works properly with the following
parameters:
No. of stages 30
1st feed stage 15
Condenser type 1 Partial condenser
Select condenser mode: 1 Specified by reflux ratio
Condenser spec. 3.0000 Rr = R/D
Reboiler mode 3 Specified by bottom temperature
Reboiler spec. 157.0000 T_bottom, C
Top pressure 15.0000 P_top, bar
You can implement the change of feeds with a simple use of RAMP modules with the following
parameters:
--------------------------------------------------------------------
RAMP RAMP
on on
Feed_1 Feed_2 Remarks
--------------------------------------------------------------------
Stream ID 1 2
Variable No. 6 6 Mass flow rate
Variable unit 1 1 Mole / Mass
--------------------------------------------------------------------
Time Value Value
(min) (kg/h) (kg/h)
--------------------------------------------------------------------
0.0 19800.00 1.0000e-06
0.001 1.0000e-06 20000.00
300.000 1.0000e-06 20000.00
--------------------------------------------------------------------
You would calculate the steady state values first. The following picture presents the important data
before the change of feed. This is the initial state of the system.
163
It is good to know the final state of the column (or, in other words: to know the answer to the question)
before you start the dynamic simulation. Which parameters should be used for this calculation? If you
keep the original operating parameters, that is, R/D and bottom temperature, then the question is: what
is the capacity of the column?
164
This is the answer:
The new feed contains new component concentrations and produces new product streams. From the
standpoint of the required separation, you should check the key components only:
Before ( wt. %) After ( wt. %)
N - Pentane (top) 0.017871 0.000927
I – Butane (bottom) 0.002873 0.010424
The results reflect the change of component concentration in the feed and anticipate enough capacity
but still do not necessarily provide an adequate picture of the column operation. The reason is the
specified simulation parameters are not for column operations. Operating parameters, R/D and bottom
temperature, are typical design parameters for steady state, but more appropriate operating selections
for the initial condition of the column would be the real operating parameters, such as heat duty of
reboiler and heat duty of condenser.
165
According to the first steady state calculation these values would be:
Heat duty of condenser 12515.9 MJ/h
Heat duty of reboiler 18942 MJ/h
Now, you can repeat the steady state calculation after the feed change keeping operating parameters as
given above at constant values.
The main streams are now:
Examining the bottom product, you can see that without any modification the column cannot produce
acceptable purity at the bottom anymore; temperature decreased 3.5 C, and the concentration of I-
Butane increased to 0.11 w%.
You can study this behavior of the column using the dynamic column model of CC-DCOLUMN. Select
this option in the “Run / Convergence” sub-menu.
166
You need to use RAMP modules now:
In dynamic simulation, you normally do not want to use the condenser and reboiler specifications in the
same way as in steady state. Therefore, we selected bottom mass flow rate and reflux flow rate for the
column specs.
167
For the first dynamic simulation use minimal settings. The meaning of “minimal settings” is:
Calculate a continuous process starting from steady state for the initial state.
Ignore the vapor holdup and specify constant liquid holdup in moles; specify all trays the same.
Do not calculate the condenser and reboiler system separately. Use the overall specifications for
distillation column.
Record data of selected trays only and request on-line plotting of product concentration.
The picture below gives an overview of these settings.
For the dynamic simulation, we should specify the time duration of the simulation and the time step size.
168
Typical
start
The following plot gives the I-Butane concentration in the bottom product when the bottom and reflux
streams are kept constant.
169
If you return to the original R/D = 3 and T_bottom = 157 °C parameters, and then repeat the dynamic
simulation, you will get information about the operating parameters needed for the condenser and
reboiler.
170
According to the chart, you can tell that good compensation of the noise of the feed requires fast
response of the condenser and reboiler system, and it will result in rapid changes in the flow rate of the
reflux stream. No real control equipment can do this. However, you have been able to determine an
appropriate control strategy. It must be pointed out that this strategy produces an overshoot and a slow,
asymptotic convergence later.
Let’s compare the result of the converged dynamic simulation to the result of the steady state simulation.
These can be found below and reflect a good equivalence to the result of steady state simulation (see
second material balance of the example above). By running the calculation over a longer simulation
period, you would observe smaller differences. Do not expect the results of both types of simulations to
be 100% identical.
171
In the next step, we extend the dynamic column to represent a more realistic column. The dynamic
column model can calculate holdup on each tray if the sizing data is given.
This calculation works for tray-columns only. For packed columns, we suggest entering the holdup
profile. In such case, you should estimate the holdups; you can define a different holdup for each
segment of the packed column if you like. This approach can be important when you use the mass
transfer model for the calculation of the vapor-liquid component transfer and the segment sizes are
different.
If you know tray sizes (that is, you are calculating an existing column), then you should enter the
available data.
172
The normal sequence to specify tray sizes is as follows:

Select the “variable holdup” option in the “Initial Condition” menu.
- Open and close the “Column holdups” menu. (There is a hierarchy of specifications and a
constant holdup will be overwritten with a holdup profile, the holdup profile will be overwritten
with calculated holdup, etc. Therefore, you do not have to delete the “old” specifications. On
the other hand, do not forget that the tray holdup calculation does not cover the holdup of
condenser and reboiler. You can enter these values in the “Specs = special settings” menu and
we will show an example of this later in the manual. For now, let’s keep these values as
constant.)
- Enter data into the table, which will appear on the screen.
If the work is for the design of a new column, then you should perform tray sizing of the column first,
based on the data from the current column calculation. CC-DCOLUMN will display the size data
automatically.
For the initial state conditions we get the following size data for sieve trays:
Equip. 4 Tray No. 4
Tray Loadings Vapor Liquid

57933.023 kg/h 45178.718 kg/h
Density 36.459 kg/m3 465.603 kg/m3
Downcomer dimension, Width m Length m Area m2

Side 0.251 1.535 0.262
Center 0.262 5.200 0.682
Off center 0.258 4.633 0.593
Avg. weir length m ................ 8.769
Flow path length m ................ 0.330
Flow path width m ................ 8.836
Tray area, m2 ................ 5.309
Tray active area m2 ................ 2.918
% flood ................ 75.490
Fractional entrainment ................ 0.008
Aeration factor ................ 0.685
Minimum (Weeping) vapor flow kg/h ........... 49830.489
Tray press loss, m ................ 0.069
Tray press loss, bar ................ 0.003
Downcomer backup m ................ 0.139
Downcomer residence time, sec ................ 6.154
Liquid holdup m3 ................ 0.304
Liquid holdup kg ................ 141.508
173
Equip. 4 Tray No. 24
Tray Loadings Vapor Liquid

82035.384 kg/h 89081.091 kg/h
Density 43.651 kg/m3 467.739 kg/m3
Downcomer dimension, Width m Length m Area m2

Side 0.314 1.695 0.365
Center 0.374 5.200 0.972
Off center 0.367 4.641 0.845
Avg. weir length m ................ 8.936
Flow path length m ................ 0.216
Flow path width m ................ 8.888
Tray area, m2 ................ 5.309
Tray active area m2 ................ 1.919
% flood ................ 77.725
Fractional entrainment ................ 0.005
Aeration factor ................ 0.612
Minimum (Weeping) vapor flow kg/h ........... 72773.794
Tray press loss, m ................ 0.069
Tray press loss, bar ................ 0.003
Downcomer backup m ................ 0.148
Downcomer residence time, sec ................ 4.750
Liquid holdup m3 ................ 0.342
Liquid holdup kg ................ 160.178
The sizing program calculates the total pressure drop as well:
Total column pressure drop = 0.087 bar

The new specification in the General Information menu is then:
174
Let’s use the following tray specifications:
The pressure drop is constant in the dynamic column calculation. The program does not calculate new
pressure drops at each time stop. The "variable pressure" option means a new top pressure is
calculated at each time point. The actual pressure of a tray is calculated from the variable top pressure
and from the interpolated pressure drop based on the tray position and on the total pressure drop. This
calculation can be important for columns equipped with total condensers.
Before you install any control loops around the column, we will make an analysis of the dynamic
properties of the column. Several time dependent cases can be recorded during the simulation if the
“Record process” option of the “Dynamic menu” is selected.
175
For example:
CC-DCOLUMN will save a set of case studies automatically according to this table. The case studies
will be given names such as: #D15, #D30, … It is possible to examine individual case studies, normally
after the simulation.
The plot below presents sample temperature profiles taken from saved case studies. The objective is to
understand the sensitivity of the column and to find a “good tray” for the temperature control system. We
decided to select a tray from the area enclosed in the box in the picture. The common property of trays
from 24 to 26 is in the fact that the temperature profiles show an inflection point here. We have selected
tray 24 for measurement and control of temperature for the bottom section of the column.
176
In the control system, we will try to maintain nearly constant temperature of this tray.
HOW TO INSTALL CONTROL LOOPS FOR A COLUMN
Let’s explain the sequence of work for the reboiler system of this example.
Step 1
- Switch simulation mode from dynamic to steady state
- Insert a multipurpose flash module into the stream of B_product (bottom product)
- Connect the vapor outlet of flash to the column, this will be the vaporized stream from the
reboiler
- The original column outlet is the inlet of flash, this stream is coming from the last tray
(segment), its new name is B_liquid
- The liquid outlet of the vessel is the bottom product of the column
- Modify the settings of column: there is no reboiler, so decrease the number of trays by one and
specify the new feed on the last tray
- Estimate the B_liquid stream using the result of last calculation (liquid from tray 29)
- Specify flash with temperature (Tb = 157 °C) and pressure (left it blank)
- Use the recycle run option to converge the loop containing unit 5 and unit 8
Step 2
- Insert a heat exchanger before flash
- Use steam as utility – heating – agent
- Using several options of overall HTXR module and / or using the CC-THERM module of the
CHEMCAD Suite, obtain the size data of the reboiler heat exchanger, finally use rating
definitions (area and heat transfer coefficient)
- Delete specification of vessel
- Use the vessel sizing tool for the flash (keep the column diameter for vessel diameter)
- Run the new system and achieve the converged solution
177
178
Step 3
This is the result of the steady state process and this is the initial state of the dynamic simulation.
This sequence follows:
- Swap the flash module with dynamic vessel module and specify it using flash size data or by
existing equipment data
- Insert a liquid level control loop into the B_product stream, use control valve sizing tool or enter
existing data
Specify the controller:
- Run the units in the control loop and check the initial values (transmitter, controller output, valve
position, connection or information transfer between the vessel and control valve)
- Repeat these steps and specify the local flow rate control loop of steam
- Use a cascade control system, let the primary loop be a temperature control on the tray 24
179
- Specify an empty side product stream on tray 24 (column model, mass flow rate =1e-6)
- Run and then verify the cascade control system (define the inlet of TC controller before the
calculation; use the data of tray 24; unit numbers for this steady state run are: 12, 9,11,10)
- Use the “Run All” option of steady state simulator and save the result of converged run; this is
the initial state of the system, turn the initial flag of column to mode 1(reload column profile) on
the Convergence screen.
- Switch the simulation mode to dynamic
This is a possible result of steps described above:
Equip. No. 5
Name Bottom vessel
Pressure bar 15.0870
Recorder option: 1 On line recording
Diameter m 2.6000 Equal to the column diameter
Cylinder length m 8.0000 Estimated
Int. liq lev 1 m 3.0000 estimated
Liq flow 1 mode 3 Control valve (link, vessel is active)
Liq flow 1 spec. 8.0000 ID
Equip. No. 6
Name Reboiler Heat exchanger
U W/m2-K 800.0000 Estimated
Area/shell m2 200.0000 Estimated
Controllers
Equip. No. 7 10 12
Name LIC FIC TIC
PB (Proportional Band) 100.0000 100.0000 100.0000
Ti (Integral time, min) 2.0000 0.5000 15.0000
Set point 3.0000 9537.0000 140.4000
Error definition 0 1 1
Control valve ID. 8 11 0
Measured object 1 (Unit) 0 (Stream) 0 (Stream)
Measured object ID. 5 16 18
Measured variable 43 (Level ) 6 (Flowrate) 1 (Temp)
Variable unit 18 (Length) 1 (Mass) 2 (Temp)
Cascade ID 0 0 10
Controller/Sensor Func. 0 (Lin.) 1 (Quadr.) 0 (Lin)
Variable Min 1.0000 5000.0000 120.0000
Variable Max 5.0000 15000.0000 160.0000
Ctrl input min 4.0000 4.0000 4.0000
Ctrl input max 20.0000 20.0000 20.0000
Primary ID 0 12 0
180
Control valves
Equip. No. 8 11
Name Valve-product Valve-steam
Valve flow coefficient 54.0000 480.0000 Sizing tool
Rangeability 10.0000 10.0000
Critical flow factor 0.9800 0.9800
Downstream pressure bar 14.8000 13.0000 Defined
Controller ID 7 10
Valve time constant 0.1000
Valve Av 0.0625 0.0625 NC valve
Valve Bv -0.2500 -0.2500
Equip. ID 0 9 Transfer to SREF
Equip. var. no 0 11 Fixed flow rate
The modified column specifications are:
Equip. No. 4
Name T1
No. of stages 29 1+28
1st feed stage 15
2nd feed stage 29
Condenser type 1 Partial
Select condenser mode: 1 Reflux ratio is specified
Condenser spec. 3.0000 R/D
Side product stage 24
Side product mode -3 Liquid mass flow rate
Side product spec. 1.0000e-006 Empty stream
Colm press drop bar 0.0870
Top pressure bar 15.0000
Iterations 100
Initial flag 1
Tray type 3 Sieve tray
Column diameter m 2.6000
Tray space m 0.4000
No of sections 2
Diameter 2nd sec. m 2.6000
Section 2 stage no. 15
No of passes (S1) 4
No of passes (S2) 4
Weir side width m 0.2509
Weir center width m 0.2622
Weir off-center m 0.2576
Weir side (2) m 0.3142
Weir center (2) m 0.3737
Weir off-center(2) m 0.3672
Weir height m 0.0508
Weir height (2) m 0.0508
System factor 1.0000
181
The dynamic parameters of this solution are:

Run time
General Information
182
The result after 300 minutes:
183
Typical trends:
The I-Butane concentration of bottom product is stabilized on a low level of 1250 ppm. The main control
variable – temperature of tray 24 – is stabilized at the set point, this is 140.4 °C. The trend of the reflux
flowrate and the trend of the steam mass flowrate show a well-controlled and stabilized system.
184
The Main streams after 300 minutes are:
Important note: We suggest you attempt to expand the flowsheet for the condenser system. Use a
heat exchanger and a dynamic vessel (isobaric). Use a local flowrate control loop on the cooling water
inlet and a primary loop as liquid level control of the reflux vessel. Use a local loop for the flow rate
control of reflux and try to combine it with tray temperature controller (cascade) or with any SPC
controller. For SPC controller (steady state controller) we recommend the Feed-Forward type algorithm,
which can predict the best set point by information of noise.
185
Example:
HOW TO USE THE BUILT-IN MODELS OF DYNAMIC COLUMN MODULE

The dynamic column module contains several built-in models. These cover elements of the reboiler and
of the condenser system. We will now replace the detailed system described above with the
multifunctional capabilities of the dynamic SCDS model.
The sequence of this modification is as follows:
- Switch the simulation mode back to steady state
- Swap the icon of SCDS with the special icon of Dynamic Column SCDS (this change keeps all
model parameters while replacing the symbol. (Note: to swap a unit operation with another in
the flowsheet editing mode, right click the desired icon, select Swap Unit, and then follow the
instructions displayed by CHEMCAD.)
- Remove the vessel and heat exchanger from the flowsheet (try to keep all existing streams and
control loops during this work)
- Make use of the vessel and heat exchanger parameters at the dynamic column specification
later
- Connect the steam stream to the column icon directly
- Modify the inlet stream of the level control loop to become the bottom product of the column.
(Most likely, you will need to create temporary streams and unit operations to save existing
information; you can also copy the stream information later)
- Calculate all loops separately in steady state and then verify results
186
- Modify the column parameters: increase the number of trays to the original specification; DO
NOT SPECIFY UTILITY STREAMS AS FEED OR SIDE PRODUCT; set the reboiler
specification
- Run the whole system and save the converged solution; this is the initial state of the dynamic
simulation
- Switch the dynamic simulation mode on
The new flowsheet at initial state looks similar to this one:
187
Summary of modifications to the dynamic part follows:

Column specification:
188
New settings in the dynamic column specification.

The specification of the reboiler system is as follows:
189
Change the controller specification (now there is no separate vessel).
190
The result after 300 minutes:
The main streams:
191
The trends:
This control system also works well. The dynamic properties of the system differ from the first solution;
simple copying of original parameters is not sufficient. The same trends would probably be produced if
tuning of the parameters of each control loop were performed.
Special Note: This column works with a partial condenser. Do not use the built-in reflux control system for
a partial condenser system.
The next example explains usage of multipurpose dynamic column model for a column equipped with
total condenser.
HOW TO USE DYNAMIC COLUMN MODEL FOR CONTROL OF CONDENSER AND REFLUX
The job files for this example are installed automatically during the installation of CHEMCAD under
CCDATA\Examples\Dynamics. The name of the job is DCOLM_CONT. The installed job is not identical
to the example we describe but can be customized for following example.
192
In this example, the second typical method of dynamic studies is described. This is an analysis of
dynamic properties of a closed-loop control system by change of set points. The technology is a
continuous process and the study starts from a steady state condition with change of set point.
Our main objective here is to highlight the details of the calculation method for the total condenser
system, the reflux flow control and the column pressure control. The same technique for the reboiler
system as described in the first detailed example has been applied. The component system and the set
of thermodynamic methods follow:
COMPONENTS
ID # Name
1 117 Methanol
2 140 Acetone
3 134 Ethanol
4 62 Water
THERMODYNAMICS
K-value model : NRTL

No corrrection for vapor fugacity
Enthalpy model : Latent Heat
Liquid density : Library
Feed streams:
Stream Name Feed_1 Feed_2 Feed_3
Temp F 150.3300* 160.3300* 130.3300*
Pres mmHg 760.0000* 760.0000* 1250.0000*
Enth Btu/h -3.6452E+007 -1.4774E+009 -6.2616E+008
Vapor mole fraction 0.00000 0.00000 0.00000
Total lbmol/h 300.0000 12195.0000 6000.0000
Total lb/h 5404.5000 229521.4688 231309.0000
Total std L ft3/hr 86.5857 3742.7737 4613.1787
Total std V scfh 113843.59 4627742.00 2276871.75
Component mass %
Methanol 0.000000 0.209405 54.024619
Acetone 0.000000 0.759145 37.663904
Ethanol 0.000000 6.021528 5.974995
Water 99.999994 93.009925 2.336485
Utility streams:
Stream Name CW inlet Steam
Temp F 80.3300* 266.5000*
Pres mmHg 2000.0000* 2040.7342
Enth Btu/h -8.4718E+009 -4.4650E+008
Vapor mole fraction 0.00000 1.0000*
Total lbmol/h 69007.7969 4356.0000
Total lb/h 1243175.3750 78473.3359
193
Total std L ft3/hr 19916.9696 1257.2248

Total std V scfh 26186984.00 1653008.88
Component mass %
Methanol 0.000000 0.000000
Acetone 0.000000 0.000000
Ethanol 0.000000 0.000000
Water 100.000000 100.000000
The steady state calculation reports the converged solution of the column, and this is the initial state of
the process. The figures below show the flowsheet and the mass balance. We have marked important
parts of the control system in the flowsheet:
- Total condenser system
- Pressure control
- Liquid level control of reflux drum
- Reflux flow rate control
Flowsheet and calculated stream data at initial state.
194
Mass balance at initial state.
195
Column profiles at steady state.
In the plot of the column temperature profile, we point to the new set point, which is 10 F above the
current temperature. The temperature control loop is the primary loop of the steam flow rate control. For
the much faster response of the cascade controllers, we also increased the set point of the flow rate
control loop. All other controllers keep the existing set point.
The unit parameters (first part: external controllers and control valves).
Controllers
Equip. No. 7 5 12
Controller Name LC-B_level FC-Steam TC-Tray_45
PB (Proportional Band) 200.0000 666.7000 200.0000
Ti (Integral time, min) 5.0000 0.2500 17.0000
P0 Steady state output 9.3843 15.2533 7.2400
Set point 8.0000 81000.0000 180.3300 <- NEW SP
Error definition 0 1 1
Control valve ID. 6 4 0
Measured object 1 0 0
196
Measured object ID. 1 (Unit) 18 (Stream) 11 (Stream)

Measured variable 140 (level) 6 (f-rate) 1 (tempr.)
Variable unit 18 (length) 1 (mass) 2 (tempr.)
State 1 1 1
Cascade ID 0 0 5
Controller/Sensor Func. 0 1 0
Variable Min 6.0000 0.0600 160.3300
Variable Max 10.0000 180000.0000 200.3300
Ctrl input min 4.0000 4.0000 4.0000
Ctrl input max 20.0000 20.0000 20.0000
Primary ID 0 12 0
Controllers
Equip. No. 10 3
Controller Name LC-C_vessel PC-Column
PB (Proportional Band) 90.9000 66.7000
Ti (Integral time, min) 3.0000 3.0000
P0 Steady state output 10.3529 11.5918
Set point 3.0000 760.0000
Control valve ID. 9 2
Measured object 1 1
Measured object ID. 1 (Unit) 1 (Unit)
Measured variable 136 (level) 34 (pressure)
Variable unit 18 (length) 4 (pressure)
State 1 1
Variable Min 1.0000e-004 500.0000
Variable Max 10.0000 1000.0000
Ctrl input min 4.0000 4.0000
Ctrl input max 20.0000 20.0000
Control valves
Equip. No. 6 4 9 2
Equip. Name B_V S_V D_V W_V
Valve flow coefficient 665.0000 2150.0000 120.5000 1720.0000
Rangeability 10.0000 10.0000 10.0000 10.0000
Critical flow factor 0.9800 0.9800 0.9800 0.9800
Downstr. pres.,mmHg 1200.0000 886.0500 800.0000 780.0000
Calc. flow rate lb/h 391536.0625 78473.3359 74698.8672 1.2432e+006
<-actual ->
Controller ID 7 5 10 3
Valve position % 33.6519 70.3329 39.7056 47.4490
Valve time constant 0.1500 0.2000 0.1500 0.1500
Valve Av 0.0625 0.0625 0.0625 0.0625
Valve Bv -0.2500 -0.2500 -0.2500 -0.2500
Controller output 9.3843 15.2533 10.3529 11.5918
Steady state position 33.6519 70.3329 39.7056 47.4490
Controller output SS 9.3843 15.2533 10.3529 11.5918
197
Destination ID 0 1 0 0
Var. No. 0 144 0 0
Phase option 1 0 1 1
Equip. ID 0 13 0 11
Equip. var. no 0 11 0 11
The setting of the dynamic column model (second part: units included into column model).
198
Overview of the dynamic column menu:
199
Condenser specification involves a heat exchanger and a dynamic vessel.

The ID of valve of level controller (active unit in the flow rate transfer) and the initial value of level should
be defined here.
200
Reflux control valve and controller specification (identical with the normal specification).
201
The reboiler specification involves a heat exchanger and a dynamic vessel. You should define here the
ID of the control valve for level controller (active unit in the flow rate transfer) and the initial value of level.
Dynamic run menu:
202
Saved or recorded information:
203
Trend results after 300 minutes:
204
The simulation results indicate a good-working control system. The temperature of tray 45 has been
stabilized at the new set point and other controlled variables are at practically steady state values as
well. From an operating standpoint, the bottom section of the column works at a higher temperature and
we have acetone at a lower concentration in the bottom product, that is, under 0.1 wt %. (The starting
value was higher than 5 wt %.)
205
Flowsheet:
Balance
206
The column profiles after 300 minutes dynamic simulation show significant differences to the initial state
in the bottom section of the column.
DYNAMIC COLUMN MODEL FOR BATCH DISTILLATION SYSTEMS, STARTUP PROBLEMS
This problem is typical. A component should be recovered from a mixture. This mixture is strongly non-
ideal and contains components in very different concentrations. Considering the volume of the raw
material and the properties of mixture, it was decided that batch distillation unit would be suitable.
The job was initially studied with the CC-BATCH module to estimate several operating parameters.
Batch distillation technology is not limited to a distillation column but it also involves several auxiliary
equipment pieces: heat exchangers for vaporization of liquid mixture and for condensation of vapor;
vessels to accumulate the distillation products; pumps and several devices of control system.
207
A typical configuration of the technology can be seen in the following flowsheet:
The parts of the control system are circled. The T1 column is modeled with CC-DCOLUMN.
Each charge needs same operating steps:
- startup of the system
- continuous regime under controlled parameters
- shutdown of the production
The multifunctional unit of CC-DCOLUMN is able to simulate this technology using built-in models. For
practical reasons, we split the system into independent equipment pieces, and we used the SCDS model
for the distillation column only. We will explain the analogy between this detailed solution and the
universal model description of SCDS later.
208
The charge is defined by:

Stream Name Charge
Temp C 20.0000
Pres bar 10.2000
Enth kcal -2.5459E+006
Vapor mole fraction 0.00000
Total kmol 25.3385
Total kg 1801.5414
Total std L m3 2.0000
Component mass %
Methanol 7.000002
Ethyl Acetate 89.999998
Water 3.000000
The thermodynamical and transport calculation methods selected were the NRTL K-Values with fugacity
correction, latent heat for enthalpy, and Lu’s method for density.
The list of equipments is:
D1 jacketed vessel with steam heating, batch reactor model (BREA)
D2 accumulator to collect the condensed liquid after the condenser (DVSL)
D3 accumulator to collect the distilled product (DVSL)
E1 tubular heat exchanger with water cooling, steady state model (HTXR)
P1 liquid pump, steady state model (PUMP)
T1 distillation tower with Intalox saddle random packing, SCDS dynamic column model
The control system involves
- Reflux flow rate local control loop, V2 (control valve) and FC (PID controller)
- Level local control loop, V3 (control valve) and LC (PID controller)
- V1 control valve for steam inlet.
For the set point control (SPC) of the reflux flow rate control loop, a steady state control module (CONT)
has been used together with a RAMP module. The RAMP module produces the time dependent reflux
ratio. A fuller description of SPC can be found in the section “How to define a set point control system”.
209
Notes:
1. The jacket pressure controls the steam feed flow rate automatically. This mechanism can be
defined in this way:
2. The reboiler has been defined as discrete unit operation, the batch reactor. The following picture
shows analogy between the definition of the built-in reboiler of the CC-DCOLUMN model (top), and
similar definition of reboiler made of separate batch reactor (bottom):
210
3. There is a similar analogy between built-in units of CC-DCOLUMN (such as the accumulator, the
condenser, and the reflux control loop), and similar units made of discrete unit operations. A
summary of the existing unit operations follows:
211
Vessels:
Equip. No. 3 5
Equip. Name D2 D3
Pressure bar 10.2000 10.0000
Recorder option: 1 1 Record history
Diameter m 0.6000 1.4000
Cylinder length m 1.8000 2.0000
Head type: 3 3
Int. liq lev 1 m 1.0000e-010 1.0000e-010 Empty vessels at start
Liq flow 1 mode 3 0
Liq flow 1 spec. 8.0000 Controlled by CVAL 8
Control Valves:
Equip. No. 10 8
Equip. Name V2 V3
Valve flow coefficient 9.0000 9.0000
Rangeability 10.0000 10.0000
Valve type 1 1
Critical flow factor 0.9800 0.9800
Downstream pressure, bar 10.2000 10.4000
Controller ID 9 7
Valve time constant 0.1000
Valve Av 0.0625 0.0625
Valve Bv -0.2500 -0.2500
Phase option 1 1
Equip. ID 4 0 Flow rate transfer
Equip. var. no 3 0
PID Controllers:
Equip. No. 9 7
Equip. Name FC LC
PB (Proportional Band) 125.0000 25.0000
Ti (Integral time, min) 0.5000 5.0000
P0 Steady state output 4.0000 4.0000
Set point 1.0000e-006 0.9000 Controlled by SPC
Error definition 1 0
Control valve ID. 10 8
Measured object 0 1
Measured object ID. 7 3
Measured variable 6 43
Variable unit 1 18
State 1 1
Controller/Sensor Func. 1 0
Variable Min 1.0000e-006 1.0000e-006
Variable Max 1500.0000 2.0000
Ctrl input min 4.0000 4.0000
Ctrl input max 20.0000 20.0000
212
Heat Exchanger:
Equip. No. 17
Equip. Name E1
U kcal/h-m2-C 400.0000
Area/shell m2 4.0000
Elements of SPC calculation:
RAMP
Equip. No. 15
Equip. Name R-profile
Equip/Stream ID 16 CONT module
Varaible No. 9 Scale
0.999 time & value
90.0 0.999
120.0 0.8500
300.0 0.8500
CONT
Equip. No. 16
Equip. Name SPC
Mode 1 FF
Equip. no. adjusted 9 Reflux controller
Variable No. 6 Set point
Measured variables:
Number 21 Liquid stream from condenser
Variable 6 Mass flow rate
Scale 1.0000 Defined by RAMP module
213
The parameters that have been entered as specifications of the distillation column are:
Plots:
Several plots can be produced using the simulator of batch technology. These can help in the design
phase and can help analyze the existing technology.
With the next set of profiles, we would like to show how you could use these results in the design of time
schedule of the batch technology.
214
215
RATE REGRESSION
The rate regression utility in CC-ReACS allows you to regress kinetic data into reaction rate parameters.
The program can handle simultaneous reactions, and many types of data from multiple sources of batch
reactor data. Depending on the data, any coefficients from the Arrhenius or Langmuir-Hinshelwood
equations can be regressed using this utility.
The discussion of rate regression is organized into three parts. In the “Input Discussion”, we will define
all the terms and default values necessary for this package. In “Using Rate Regression” we will step
through how to use the regression tool. In the final section, “Examples” we will look at an example of
using rate regression.
In order to regress kinetic data, you must first define the components, reactions, and reactor vessel used
to collect the rate data. This is done by creating a batch reactor simulation which is capable of
simulating the experiments used to gather the rate data.
216
INPUT DISCUSSION
Rate Regression is an option under the Tools option of the menu bar. After selecting this option, the
Reaction Rate Regression Menu will appear as shown below:
There are seven options on this menu:
Exit: Returns to the CHEMCAD Menu bar

Select Parameters: Provides facilities for (page 1) selecting the rate parameters to be
calculated, (page 2) identifying files containing new data, and
specifying numerical controls for the calculation.
Import Profile: Is used to import generic raw data. In this dialog box the user
defines the format and engineering units of the file containing the
raw data.
Import RC1 file (New Use this option to import data from RC1 calorimeters using the
Format): new format.
Import RC1 file (Old Use this option to import data from RC1 calorimeters using the old
Format): format (B1.dat, TR.dat, etc)
Input/Edit rate profile: This dialog box is used to type in data for regression or to edit
imported data.
Check/Initial Estimates: This option very quickly simulates the chemistry model using
initial estimates of the regression parameters. It is a good way to
see if there are any problems with either initial estimations or
data.
Perform Regression: Selecting this option initiates the regression analysis.
Plot Results: For graphically comparing regression results to raw data.
217
SELECT PARAMETERS SCREEN DIALOG BOX
This dialog box allows you to select which parameters you wish to regress and how many data sets are
to be imported. It consists of two pages. On page one, define the parameters, which will be regressed.
Each parameter has a single row for this. All values in a given row refer to a single parameter. Page
two of this screen has a series of global definitions, which refer to the regression as a whole. Both
pages are shown below:
218
PARAMETER DEFINITIONS – PAGE 1
Par Type:
Reaction rates can be computed using either the Arrhenius or the Langmuir-Hishelwood forms of the
rate expression. These equations are described in detail in the Batch Reactor Model section of this
user’s guide. Refer to that section as necessary. The following discussion assumes the user is familiar
with these equations.
• The rate regression program can calculate the following parameters for both the Arrhenius
equation and the Langmuir-Hishelwood equations:
a. The frequency factor, A (RXN-A on the screen).
b. The activation energy, E (RXN-E on the screen).
c. The order of the reaction in each component, which is the exponent of the component
concentration term. (Exp on the screen).
• For the Langmuir-Hishelwood equation only:
a. The adsorption frequency factor, ø (Ad-A on the screen)
b. Component adsorption activation energy, E (Ad-E on the screen).
The Langmuir power factor, β, must be defined by the user if Langmuir-Hinshelwood adsorption
parameters are to be calculated.
Note: Parameters for a user added equation can also be required using this facility. The concepts,
however, are more complex and difficult and are therefore addressed elsewhere.
Tip: Specify none in Par Type to allow a reaction to use a constant Frequency Factor
during regression. If you hold one or two frequency factors constant, regression of the
third will quickly produce a decent estimate for the constant. Once you have reliable
estimates for all frequency factors, you may hold one or two constant to allow for fine-
tuning of the regression.
RXN:
The reaction number of the parameter to be regressed. This is required for all regression parameters.
COMP:
This is the component number for parameters which are component specific (such as e, Ad_A, Ad_E).
This is the position of the component in the stream list, NOT THE COMPONENT ID NUMBER. If you
press the F5 key, the component list will be displayed with both the position number (to the far left) and
the ID numbers (in parenthesis).
Estimation:
This is the initial estimate for the parameter value. An estimate is not required. However, because of
the extreme sensitivity of reaction rate to activation energy, it is strongly suggested that you provide an
initial estimate when calculating E.
219
Lower Bound: (required)

This is the lower limit for this parameter.
Upper Bound: (required)
This is the upper limit for this parameter.
PARAMETER DEFINITIONS – PAGE 2

Rate Profile:
Up to five different data sets may be used in a single regression. To initialize a data set, enter a
filename for that data set.
Composition Unit:
The units used in the file shown in the data set name to the left of this field. These two fields, data set
name and units, allow you to use several sets of data, and each data set may be in a different set of
units.
Mode:
Please specify the mode under which the data was gathered; either ADIABATIC or NON-ADIABATIC.
Max. Iterations:
This is the maximum number of iterations CHEMCAD will run before quitting the regression. The default
value is 500.
Relative Tolerance:
The tolerance used before the program is within convergence limits relative to the value of the data
point. The default value is 1e-5.
Absolute Tolerance:
The maximum absolute tolerance between calculated and experimental data set. The default value is
1e-5.
K min, K max:
We know from theory that the bounds of K, the rate constant, are 0 and infinity. For the purposes of
regression, however, it is necessary to define concrete bounds within the computational limits of the
-5 +5
computer being used. The default bounds are 10 and 10 .
Perturbation size:
This is only used for the GRG method. It is the size of the change in the independent variable used
-3
when calculating the slope of the error function. The default is 10 .
Regression Method:
Two algorithms are available for performing the regression analysis; the GRG (General Reduced
Gradient) method and the Complex method. These methods are common techniques and can be found
in standard optimization texts. They are not explained here.
The default is the GRG method.
Derivatives:
This is only used for the GRG method. When calculating the slope or derivative of a function, the
perturbation step can be taken 100% in a single direction (forward difference) or 50% in one direction
and 50% in the opposite direction (central difference).
220
Integration method:
The Runga-Kutta 4 (Fast Calculation) is extremely fast and accurate for many, if not most, reaction
systems. However, it cannot be used for stiff systems. The semi-implicit RK4 should be used for very
stiff systems.
Number of Attempts:
Each reset starts with an initial estimate that is an order of magnitude larger or smaller than the last.
-4
Therefore, if the specified (or shown) initial estimate is 10 and the number of attempts is 5; then the
-2 -3 -
program will make five regressions. The five regressions will start with the initial estimates 10 , 10 , 10
4 -5 -6
, 10 , and 10 . The regression producing the best results will be selected by the program as the
preferred answer.
IMPORT PROFILE
The Import Rate File dialog box is used for importing raw data to be regressed. Fields are provided for
file management and for specifying the format and engineering units used by the file. One of these
dialog boxes must be completed for each file to be imported. When the dialog box is closed, the data is
imported.
The dialog box looks like this:
Source file name:

Enter the name of the source data file. The name may contain a path such as
“C:\DATA\DATAFILE.TXT”. In the default condition, the program will look for the file in the current job
subdirectory.
Output file name:
Enter the file name for the imported data. This may be an existing data file, in which case the program
will append the new imported data to the end of the file.
221
Data set #:
This input box is used to specify the number of the data set.
Read from line to line :
This tells the program where the data set to be imported begins and ends in the text file.
Time column #:
Enter which column time data is stored in the import file. To the right, enter in the units for this quantity.
Temperature column #:
Enter the Temperature column for the import file. To the right, enter in he units for this quantity.
H of reaction column #:
Enter the column that contains heat of reaction data in the import file. To the right, enter in the units for
this quantity.
Volume column #:
Enter the column that contains volume data in the import file. To the right, enter in the units for this
quantity.
Composition column #:
Enter here the first column that contains composition (concentration or quantity) data. Immediately
following this column should be the concentration or amount of each component in its own column, in the
sequence order of the component list. To the right, enter in the units for this quantity.
Time unit in source file:
Identify the time units used by the file to be imported. Select from the list.
Temp. unit in source file:
Identify the temperature units used by the file to be imported. Select from the list. Used only when the
Temperature column # field has an entry.
Q unit in source file:
Identify the enthalpy units used by the file to be imported. Select from the list. Used only the H of
reaction colm # field has an entry.
V unit in source file:
Identify the volume units used by the file to be imported. Select from the list. Used only when the
Volume column # field has an entry.
Composition unit:
Identify the concentration units used by the file to be imported. Select from the list. Used only
when the Composition col. # field has an entry.
INPUT/EDIT RATE PROFILE
This option is used to inspect input, and/or edit the data to be used in the regression analysis. If data
has already been imported, it will be displayed upon entry into the dialog box. It can then be modified,
extended, or abbreviated as desired. If no data has been imported, the dialog box will be empty.
The Input/Edit Rate Profile dialog box will not open unless a data set filename has been provided on
Page 2 of the Select Parameters dialog box.
222
The dimensions of this dialog box will be (the number of components plus six) by 300.
A column is provided for each of the following:
• Component concentrations
• Weight factor
• Time
• Temperature
• Instantaneous heat of reaction (Qr)
• Volume
• Cumulative heat of reaction (Cum_Qr)
Up to 300 times can be reported. One now is provided for each time.
The Input/Edit Rate Profile dialog box will appear as follows:
PARAMETER DEFINITION
Weight Factor:
This column is used if you wish to fit closer to some data points than to others. If all weights are equal or
zero, all points are equally important in the regression.
Time:
Time at which the data was measured.
223
Temperature:
Temperature of reactor.
Concentration:
The concentration of each component is listed in the next set of columns. Concentration units are
selected in the “Select Parameters” screen, second page.
Qr:
Enter the instantaneous heat of reaction here.
Volume:
Enter the reactor volume here.
Cum_Qr:
Enter the cumulative heat of reaction here.
CHECK INITIAL ESTIMATIONS
This option is used to check you initial estimates entered in the “Select Parameters” section of the rate
regression utility. In any equation with exponential terms, such as a rate equation, regression of
coefficients is very sensitive to the starting estimation. This utility allows you to check your estimation by
graphing the results of running your batch reactor with these values. This utility should be used to
ensure that your estimates make sense.
PERFORM REGRESSION
Selection of this option initiates the regression calculations. An example of the results from the ARC1
example is shown below.
PLOT RESULTS
This option will plot both the regressed results and the experimental data, allowing you to judge the fit.
An example fit is shown below:
224
USING RATE REGRESSION
Now we are ready to walk through the program. The best way to use the rate regression utility is to do
the following in order:
1. Build a flowsheet representing the experiments or operating equipment used to gather the data.
2. Specify the initial charge of the experiment or batch run from which the data was taken.
3. Specify the general parameters of the regression.
4. Specify the reaction mechanisms in the Reaction Kinetics dialog box(s) of the batch reactor.
5. Call the Rate Regression menu.
6. Select the parameters to be calculated by the regression analysis using the SELECT
PARAMETERS dialog box.
7. Build the regression data sets by importing, entering, and/or editing the raw data.
8. Specify which data sets are to be used in the regression analysis.
9. Check the initial estimates (optional).
10. Perform the regression.
11. Plot the results.
225
DETERMINING CONSTANTS
The following parameters from any reaction may be selected for regression:
Reaction frequency factor (A or Aj below)
Reaction activation energy (E or Ej below)
Component exponent (e or akj below)
Component adsorption frequency factor (Ad_A or φ k j below)
Component adsorption activation energy (Ad_E or Ek,j below)

These correspond to the parameters from the Langmuir-Hinshelwood equation shown below:
−β j
nrx  nj   nj 
 −E j /(RT) ak, j   −Ek, j /(RT) bk, j 
ri =∑  Νi, j ⋅ Α j ⋅ e ⋅ ∏
k =1
Ck  ⋅ 1+ ∑
k =1
φ k, j ⋅ e ⋅ Ck 
j=1    
Note: These parameters may also be regressed in a user added rate expression.
PARAMETER SELECTION
Enter the parameter type, reaction number, and component number (if e, Ad_A, or Ad_E) along with any
bounds and initial estimates you wish. On the next page, name your data files and enter any additional
information such as maximum iterations, error tolerances and K-value settings.
BUILD A BATCH REACTOR FLOWSHEET
The first step is to build a flowsheet, which represents the process from which the data was gathered.
This normally is just a simple batch reactor (batch process) or a batch reactor with a feed (semi-batch
process).
This flowsheet is drawn like any flowsheet.
SPECIFY THE INITIAL CHARGE
There are two ways to specify the initial charge of the experiment:
1. Enter it in the INITIAL CHARGE dialog box of the batch reactor.
2. Include it in one of the import data files as the composition at time zero.
The second option can only be used with files containing concentration data. Where concentration data
files are not present the initial charge can only be given through the INITIAL CHARGE dialog box.
Time zero information in the import data files will override information given in the INITIAL CHARGE
dialog box, if there is a conflict.
226
If the import files provide all necessary information, it is not necessary to complete the INITIAL
CHARGE dialog box.
ENTER THE GENERAL PARAMETERS
The following items on the GENERAL INFORMATION dialog box must be entered:
1. Number of reactions
2. Batch time
3. Thermal mode
4. Pressure
The number of reactions must be entered so that the program knows how much data to collect. This is
the case in simulation calculations as well.
The batch time must be entered, but will be overridden if in conflict with the times given in the import
files.
The thermal mode must be identified. Only adiabatic and isothermal can be used in regression mode.
The pressure must be specified when performing regression calculations.
SPECIFY THE REACTIONS
The reaction scheme to be used in the regression analysis must be specified by the user. This is done
in the REACTION KINETICS dialog box of the batch reactor models. The input for this dialog box is
described in the Batch Reactor section of this user guide. The user is referred to this description for
input details.
The following should be noted regarding a regression analysis:
1. The rate parameters to be calculated by the regression analysis should not be entered.
2. If the reaction order is not specified and not calculated, it is assumed to be one for each reactant.
CALL THE RATE REGRESSION MENU
The Regression Menu is accessed by:

1. Click on the Tools command on the menu bar. The Tools Menu will open.
2. Select the Rate Regression option on the Tools Menu. The Rate Regression Menu will open.
SELECT THE PARAMETERS TO BE CALCULATED
For each reaction specify which of the following parameters is to be calculated:

1. The frequency factor
227
2. The activation energy

3. The order or concentration exponents for the reactants
4. The adsorption frequency factor
5. The adsorption energy
On Page One of the SELECT PARAMETERS dialog box select the parameters from the list provided in
the first column of each row.
For each selected parameter:
1. Identify the reaction that the parameter applies to.
2. If the parameter is a concentration exponent (order) or an adsorption exponent, specify the
component that the parameter applies to.
3. Give an initial estimate of the parameter value (optional but recommended).
4. Enter the upper and lower bounds of the parameter values. The regression analysis will only search
between these two numbers for this parameter. The upper and lower bounds are required input.
BUILD THE REGRESSION DATA SETS
A regression data set is a collection of various kinds of experimental data from a single file. For
example, if an experiment was run where the temperature was measured and recorded into a file called
TEMP.EX1 and the concentrations were measured and recorded into a file called CONC.EX1, then both
of these files can be imported and saved into a single file or data set. This data set is saved and can be
used in future regressions as desired.
Data sets are built using the IMPORT RATE FILE dialog box and/or the INPUT/EDIT RATE PROFILE
dialog box. The use of the dialog boxes was described earlier in this section and is not repeated here.
The following rules should be remembered when building and using data sets:
1. All data within a data set must come from the same experiment. This is because the program will
apply the same initial and operating conditions to all data contained in a data set.
2. The times for the measurements must be the same for all files collected into a given data set.
3. More than one data set can be included in a regression analysis.
4. Data set file names must be entered on Page 2 of the SELECT PARAMETERS dialog box before
data can be imported or typed into them.
5. The default location for storing data sets is the current job subdirectory.
Therefore, to build a data set:
1. Enter the file name, where the data set is to be stored, in one of the fields provided on Page 2 of the
SELECT PARAMETERS dialog box.
228
2. Import any available files (if any) into the data set using the IMPORT RATE FILE dialog box. One
Source file is imported at a time. The Output file name entered in this dialog box is the data set file
name and will be the same for all source files imported into this data set. (Optional)
3. Edit the import data and/or enter new data using the INPUT/EDIT RATE PROFILE dialog box.
SPECIFY WHICH DATA SETS ARE TO BE USED IN THE REGRESSION ANALYSIS
Up to five Data sets can be included in a single regression analysis. These data sets can contain
different information from the same experiment and/or data from different experiments (whether it
overlaps the first data set or not).
The data sets to be included in the regression analysis must be specified on Page 2 of the SELECT
PARAMETERS dialog box in the fields provided under the heading, Specify file name for each data
set: If the data set contains concentration data, the concentration engineering units must be identified in
the field provided. The mode (adiabatic and non-adiabatic) of the regression must always be specified.
CHECK THE INITIAL ESTIMATES
This step is optional but generally a good idea. The initial estimates are entered in the SELECT
PARAMETERS dialog box. When the option check initial estimations is selected from the Rate
Regression Menu, the program:
1. Reads the initial estimates
2. Simulates the chemistry using these estimates
3. Compares the simulated results to the experimental data by displaying a series of plots.
PERFORM THE REGRESSION
To perform the regression, click on the Perform Regression option on the Rate Regression Menu.
During the calculations the program will display the current error in the lower left-hand corner of the
CHEMCAD Window. When the regression calculations are complete, the results will be displayed in a
Wordpad document.
Before returning to the Rate Regression Menu, CC-ReACS will ask if you want to save the calculated
parameters. Answering, “Yes” will cause them to be saved in the batch reactor dialog boxes.
TROUBLESHOOTING REGRESSIONS
Regressing reaction rates can be difficult. If you start having problems with the regression convergence,
try to run the actual simulation from time 0 with some estimation of the reaction rate parameters. By
running these manually you can get a feel for what an acceptable range is for the frequency factor, etc.
It is quite common to make engineering unit mistakes with reaction rates. Usually the problem is
comparing the results in CHEMCAD to available scientific literature. When doing so, always make sure
the reaction rate units are the same.
229
CC-ReACS regresses for a fit to the Cumulative Qr rather than the instantaneous Qr (∆Qr/∆t). This is
done for numerical methods reason.
The short explanation of why CC-ReACS uses this method is “CC-ReACS uses this method so the
answer can be found without knowing the answer.”
The difficulty with this method (cumulative Qr) occurs if there is a sharp drop in (∆Qr/∆t) for a single time
step. Regressed parameters that predict a ‘not as sharp drop’ across several time steps will result in the
same cumulative Qr. Numerical integration is simply solving for area under the curve and predicting a
curve that matches the area. The area under a wide and short square is equal to the area under a thin
and tall rectangle. Adding a few data points will force the regression to use a taller rectangle. Using a
smaller time step (AFTER obtaining a decent fit) will also help produce a more accurate fit. If the time
step is smaller, the Cumulative Qr will be more sensitive to the sudden spike of the instantaneous Qr.
How to eliminate the error of instantaneous Qr in a spike

Adding a few data points will force the regression to fit the curve to the data more reliably in that area.
Using a smaller time step may allow for a more accurate curve.
PLOT THE RESULTS
The quality of the fit obtained by the regression analysis can be evaluated by plotting the predicted
results and experimental data together for comparison. Clicking the Plot Results option on the Rate
Regression Menu will do this. Five plots will be plotted for each data set.
EXAMPLES
THE RATEREGRESSRC1 PROBLEM
Now we are ready to walk through an example of rate regression. The following example is based on
the reaction of water and acetic anhydride to form acetic acid.
C4H6O3 + H2O !" C4H8O4
Problem statement: 1.022 kg of Water is charged into a Calorimeter. The Calorimeter is brought to 37.8
C and 152 g of acetic anhydride is injected over the course of 1 hour. Determine a reaction rate
constant such that:
RAcetic=K * CAcetic Anhydride
If we take the standard Arrhenius form and set all the langmuir-hinshelwood terms to 0, and set the
exponential factor for acetic acid to 1, the rate expression becomes
(-E/RT)
R=A * CAcetic Anhydride*e
230
Rearranging,
R=K* CAcetic Anhydride

(-E/RT)
Where K= A *e
Its clear if we set the Activation Energy (E) to 0, the frequency factor term becomes our reaction rate
constant K. R is the rate or reaction in 1/s, to get to the rate of formation of acetic acid we have to
multiply by the stoiciometric coefficient.
This example is stored in the Examples\Rate Regression folder in your work directory. To work through
the tutorial on your own, you will need to make a copy of the raw RC1 data files. To do this, create a
new simulation and copy the files B1.DAT, QRMINQB1.DAT, TR1.DAT from Examples/Rate Regression
into your new simulation folder.
1. Flowsheet drawing
Build a flowsheet with a batch reactor and a feed stream to represent the dosing.
Define the component list to contain acetic anhydride, water, and acetic acid.
2. Thermodynamics.
This model uses UNIFAC as K model. The enthalpy model selected is Latent Heat. Since the
reaction is isothermal, there will be no heat flux from non-ideal deviation terms with Latent
Heat. You can select this model in the ThermoPhysical menu.
ThermoPhysical menu > K values
231
ThermoPhysical menu > Enthalpy

3. Specify the inlet stream.
This stream represents the dosing of acetic anhydride. The overall stream flowrate isn’t
important here (It will be overridden by the injection data from the Mettler data files) but it is
important to set an inlet T,P and composition as shown:
4. Specify the reactor: double click the reactor.

The first time through this the program will take you through steps 5 through 11 step by step
5. Specify initial charge.
The initial charge is used for starting conditions of the RC1. For this example the initial charge
composition is 1.022 kg of pure water. For RC1 data where the initial charge is not specified it
is often possible to calculate the initial charge based on assumptions of consumption of the
feed and composition of any offgas product.
232
6. Make the general specifications of the reactor.

Specify the number of reactions that will be modeled. If there is offgasing, mixed phase must
be specified to allow for offgas. In this example there will only be one reaction modeled and
since there is a single phase the liquid only phase option should be selected. For this example
we are assuming the reaction takes place in the liquid and none of our compounds have
significant vapor pressure to affect the results.
Set the thermal mode of the reactor. The thermal mode of this example is isothermal at the
temperature used for the RC1 data. Therefore, specify 31.8 °C.
Enter the pressure of the unit. Specify 1 bar.
7. Make the semi-batch specifications.
233
Select the Semi-Batch tab. Select the dosing stream for Feed Stream 1. Select cumulative
as the Feed option 1. The cumulative option indicates that the specified flowrate for the
stream multiplied by one time unit is the total flow from the feed stream.
8. Make the convergence specifications.

Select the Convergence tab. Use the default numerical method of Runge Kutta 4 as this is not
a stiff system. A stiff system is one where the curves are extremely nonlinear and the
numerical integration method is very sensitive to the differential change at each iteration. When
you are finished, press OK to save your specifications.
234
9. Click on the Rate Equations Units button.

Select the units for the rate equation parameters which the Batch Reactor will use. The RC1
data units do not need to match the units selected at this screen. The regressed parameters
will be saved in the units selected here. Use mole basis for stoichiometry. Be sure to specify
the rate equation units as shown.
When you are ready, press OK to save your specifications.
235
10. Click on the Reactions Kinetics button.

Enter the reaction stoichiometry. CC-ReACS will enter the frequency factor calculated from
regression. If the heat of reaction is not specified it will be calculated based on heats of
formation and stoichiometry. By default, CHEMCAD defined the Exponential factor for each
reactant as the absolute value of it’s stoichiometric coefficient. In our case we want the reaction
1st order in Acetic Anhydride and 0th order in Water. To set a reactant to 0th order, set a very
small but real number such as 1e-10 here.
For this example we have entered the heat of reaction as -48000 kJ/kmol. As it turns out, the
accepted value for the ideal gas heat of formation for acetic acid is not consistent with some
published accounts of this reaction’s heat of reaction. Acetic acid dimerizes in the vapor phase,
hampering accuracy. In order to compare with some literature we must adjust the heat of
reaction appropriately.
11. External Feed Schedule and Product Draw Schedule.
The External feed rate will be filled with the data from the FEED column from your RC1 data file
when you use the Import RC1 file dialog below. It is important to note that in any regression
you are limited to a single feed schedule, this means each RC1 experiment will need its own
separate batch reactor.
Product Draw Schedule specifications are not necessary for this example. For a model with
an offgas you would likely set product rate to Draw to Keep P Constant. The pressure criteria
in this case is set on the General page Specify Constant Pressure.
12. Set Dynamic run time.
Dynamic time and step size are set at the dynamic schedule screens. Use the Run menu
command Dynamics and press the Set Run Time button for these options.
236
There is only one operation step for this example. Batch time is set to the length of the RC1
data or less. For this example, run time is set at 60 minutes. Step size is set to 0.3 minutes.
13. Importing the RC1 data and performing the Regression.
From the Tools menu select Rate Regression. Select the reactor and press OK. The
Reaction Rate Regression menu will appear.
14. Click on the Select Parameters button.
For an isothermal reaction you can regress the Frequency Factor but not the Activation Energy.
You may also regress the reaction order; but this would complicate the regression for this
example. For a non-isothermal reaction you can regress the activation energy as well as the
frequency factor.
Page 1
Select Rxn_A from the Par Type field, this is the Frequency (Arrhenius) Factor.
Specify the reaction number for the Rxn field. Since reaction 1 is being regressed, type 1.
When you are finished page 1 of the Rate Regression Parameters dialog should look like the
picture below:
Page 2
Specify a file name for CC-ReACS to use as a translated file. This is the file CC-ReACS will
create from the imported RC1 data. Any name you select is OK for the sake of this example.
237
For most situations the default values on the numerical methods parameters are sufficient; it is
not necessary to make arbitrary changes without understanding the effect on regression.
15. Specify the RC1 file

Click on the Import RC1 file (Old Format) button. The Import RC1 file dialog will appear.
Enter the names of the files for time, temp, feed, and Qr.
Input the temperature (31.8 °C) into the Isothermal T field.
Input 1 into the Data Set # field.
Input the Start and End time of the data (5286 sec and 9000 sec).
Set the units of the data.
Select the Qr sign conversion. CC-ReACS considers a positive heat duty to be an
endothermic process. If the Qr data does not have a negative sign and the reaction is
exothermic, use the Qr sign conversion field to set the reaction to exothermic.
238
Press OK and CC-ReACS will convert the RC1 file data to its own format. CC-ReACS will also
enter the dosing schedule to the batch reactor feed schedule for you (you can review it later
on).
16. Check initial estimates (optional).
This allows you to plot experimental values and the values that would be calculated by using
your initial estimates for reaction parameters. If the rates plotted from the initial estimates are
far from the experimental rates for the initial times, you may wish to revise these estimates.
It should be clear that the initial estimates are not the correct parameters, so graphs plotting
reaction rates against experimental data will not match up, but they should trend similarly.
17. Perform Regression.
This will begin the regression will demand most of the computer’s resources; it’s best to leave
your computer alone and have other processes closed when you perform the regression.
Click on the Perform Regression button. Once the regression is finished you will see a report
in WordPad.
CC-ReACS will ask you whether to save the regressed parameters or not. Select the save
regressed parameters option and press OK to review results.
CC-ReACS will show you some plots for you to compare regressed and experimental
parameters.
18. Plot the results (optional).
You may want to review the results and check how the performed regression fits your
experimental data.
239
There are three plots:

Time vs. composition
Heat of Reaction vs. time
Cumulative Heat of Reaction vs. time
240
Similar to Check Initial Estimates, the Plot Results option allows you to plot the rates
calculated by regressed parameters on the same plot as the experimental rates from the RC1
file.
THE RATEREGRESSRC1 PROBLEM- ANALYZING THE RESULTS
The whole point of this exercise is to calculate a rate constant given heat release data. The
rate constant CHEMCAD calculates is approx. 0.0176 liter/kmol s. So the rate of reaction is
equal to 0.0176 liter/kmol s * CAcetic Anhydride to get the rate of acetic acid formation, we must
multiply the rate constant by the stoichiometric coefficient of acetic anhydride, 2. So,
RAcetic=0.0353 * CAcetic Anhydride

if we run the same experiment at another temperature we will get a different K. If we remember
(-E/RT)
that K= A *e we can set up 2 equations and two unknowns and solve for E and A.
241
APPENDIX I – AGITATOR COEFFICIENTS FOR THE SEADER-TATE EQUATION
Agitator Parameters for the Seader-Tate equation
Agitator f a b c
Flat blade disk turbine:
Re<400 0.54 0.67 0.33 0.14
baffled, Re>400 0.74 0.67 0.33 0.14
3 blade propeller:
baffled, 5500<Re<37000 0.64 0.67 0.33 0.14
Flat blade paddle, Re > 4000 0.36 0.67 0.33 0.14
Anchor:
30 < Re <300 1.00 0.50 0.33 0.14
300 < Re < 5000 0.38 0.67 0.33 0.14
3 blade turbine, baffled,

20000 < Re < 2000000:
glassed steel .33 .67 .33 0.14
alloy steel 0.37 0.67 0.33 0.14
242
APPENDIX II - USER ADDED KINETIC RATE EXPRESSIONS
OVERVIEW
The Kinetic Reactor dialog box enables the user to specify a custom kinetic rate expression.
BASIC USE
After the user has entered the specifications in the Kinetic Reactor dialog box, the user must input the
kinetic data for each reaction in the system.
243
This data is input using the Kinetic Data dialog box. The user is required to enter the stoichiometric
coefficients for each reaction. The frequency factor and activation energy may be entered using this
dialog box if they are used by the kinetic rate expression. The User Rate Expressions dialog box
appears after the Kinetic Data dialog box is closed.
File Paths:
The name of the VBA file and Excel workbook accessed by the simulation must be specified on the User
Rate Expressions dialog box. If the files are not located in the current job folder, the full path will need to
be entered. The file \CC5\userRxns.xls is a template for the User Added Kinetic Rate Expression. This
file should be copied to the current job folder.
244
Rxn I:
Name for the Chemical Reaction:
This name will be displayed on the reports.
Variables for User Rate Expressions:
The following table lists the default parameters available for User Added Kinetic Rate Expression. The
ChemCADEntry VBA object handle can be used to access additional CHEMCAD variables.
FF Frequency Factor The Frequency Factor is specified in the Kinetic Data dialog
box.
ExpERT Exponential Term Calculated as EXP[(E/R)/T]. The activation energy is
specified in the Kinetic Data dialog box. R is the gas
constant.
Temp Temperature The current reactor temperature.
Pres Pressure The current reactor pressure.
RPM Propeller speed The speed of the propeller/mixer. The propeller adds kinetic
energy to the system which is dissipated as heat.
Rvol Total reactor volume The total volume of the reactor. This is either specified by the
user or calculated.
LFrc Liquid vol. Fraction The fraction of the reactor volume that is filled with liquid.
Ci-Cj Component concentration The current concentration of component i.
Pi-Pj Component pressure The current partial pressure.
Additional variables may be dimensioned and specified using VBA standards in the Write User Rate
Expression field.
Write User Rate Expression:
The User Added Kinetic Rate Expression is entered in this field. The expression may consist of a single
line formula, similar to the example given in the dialog box, which uses the pre-defined variables listed in
the Variables for User Rate Expressions field. If the user needs to define additional variables or utilize
a more complex formula, VBA code may be entered into this field. Multiple lines of code may be entered
into this field using the [crtl]+[enter] key combination at the end of each line to insert a line break.
Operators:
This field contains a list of operators that may be used while entering formulas into the Write User Rate
Expression field.
Do you want to update UserRxnRate Module in Excel Workbook:
After completing the User Rate Expression dialog box, a pop-up window prompts the user to save the
changes to the VBA module that contains the code for each User Added Kinetic Rate Expression. The
user should select YES to save the changes, unless Excel is being used to edit the macros manually.
245
ADDITIONAL COMMENTS
Multiple Reactors in a Job:
A User Added Kinetic Rate Expression may be used by more than one reactor. Once the first reactor has
been specified, the subsequent reactors are configured to call the same workbook and module. This
feature may also be used with reactors that reside on different flowsheets. For cases where a single rate
expression is used for different simulations, the Excel workbook should be copied into the job folder of
each of the separate flowsheets. This ensures that the rate expression associated with a specific job
does not get lost during export or file transfer.
Kinetic Reaction VBA Macro:
The following example details the structure of the VBA Macro created by the simulation:
Sub UserRxnRates(ByRef Rate() As Double, ByVal Temp As Double,
ByVal Pres As Double, ByVal Rpm As Double, ByRef Conc() As Double,
ByRef KPar() As Single, ByVal ChemCADEntry As Object)
Rate(1) = RxnRate001(Temp, Pres, Rpm, Conc, KPar, ChemCADEntry)
Rate(2) = RxnRate002(Temp, Pres, Rpm, Conc, KPar, ChemCADEntry)
End Sub
The function array Rate returns the rates of the chemical reactions. Temp is the current temperature in
user units, Pres is current pressure in user units, Rpm is the propeller speed, Conc contains the array of
concentrations in user units, KPar carries the array of kinetic parameters, and ChemCADEntry is an
object handle used to access CHEMCAD. Ten kinetic parameters are currently assigned to each
reaction. The frequency factor and exponential term (including the activation energy and temperature)
are the first and second kinetic parameters respectively. The remaining kinetic parameters are reserved
at this time. The VBA code for the rate function of reaction no. 1 has the following form:
Function RxnRate001(ByVal Temp As Double, ByVal Pres As Double,
ByVal Rpm As Double, ByRef Conc() As Double, ByRef KPar() As Single,
ByVal ChemCADEntry As Object) As Double
RxnRate001 = …
End Function
The user can modify these macros using Excel’s VBA Editor. Additional information regarding the solid,
liquid, or vapor phases can be accessed through the ChemCADEntry object handle.
Modeling Biological Reactions:
Biological reactions can be modeled using the Kinetic Reactor (KREA) and Batch Reactor (CC-ReACS)
UnitOps in CHEMCAD.
Biological reactions are typically mass based. Therefore, the concentrations are given in terms of
mass/volume and the reaction rate equations are based upon the mass of substrate, biomass, and
products.
246
The Kinetic and Batch Reactor models both have a concentration option of mass/volume. This setting
also changes the reaction stoichiometry to units of mass. The rate expression A + 2B!"3 C is read as
“1 kg A +2kg B goes to 3kg C”.
Concentration Flag:
The Concentration Flag option is found on the second tab of the Kinetic Reactor Dialog Box. The
available settings are:
0 mole/volume Default mode
1 partial pressure
2 mass/volume Used for Biological Reactions (Stoichiometry becomes mass based)
Mode 2 is useful for biological reactions, which are often mass based. It is important to note that with
mode 2, stoichiometry becomes mass based!
The flow and volume units (option 0) are selected using parameters 21 and 23 respectively.
The pressure units (option 1) are the same as the global pressure units.
Stoichiometry screens:
If the exponential factor for a reactant is not specified, the stoichiometric coefficient will be used as the
default value.
2
Example: for A + 2B ↔ C, the rate will be r=FF * CA* CB
This does not apply to the User Added Kinetic Rate Expression.
A separate tab will appear for each reaction. The tab sequence corresponds to the order in which the
stoichiometric parameters were entered in the Kinetic Data dialog boxes.
247
APPENDIX III – STATIC HEAD IN THE DYNAMIC VESSEL
OVERVIEW
The dynamic vessel DVSL allows the user to include the static head pressure into piping network
calculations. This feature is handy when more realistic transient simulations are wished.
Since the liquid level in the vessel can vary during a process, the liquid static head variation might be
relevant to the pressure/flow calculations for both upstream and downstream UnitOps.
If there is an inlet liquid stream the liquid level in the vessel might rise and therefore the static head will be
higher for the next time step.
If there is an outlet liquid stream the liquid level in the vessel might drop and therefore the static head will
be lower for the next time step.
BASIC USE
If the static head is to be considered, the dynamic vessel will probably belong to a dynamic piping network
flowsheet such as the shown below:
In this example water is being pumped from an infinite source at a constant pressure.
The DVSL UnitOp will represent a pressure node in a piping network. Since the DVSL will be an external
piping node, at least one specification must be made. A piping node can usually accept two kinds of
specifications:
1. Fix the pressure
2. Fix the flow
This flowsheet was built to determine how long it would take to fill this tank. Since the flow is an unknown
variable for this dynamic calculation, the pressure must be fixed (to perform the network calculations).
Tip: In case you wanted to prevent DVSL from backward flow of inlet streams, you can
use CVAL and check its Forward flow only option. This will avoid false inlet flows.
248
INLET AND OUTLET NOZZLES
For this example, after inputting the geometry of the vessel, the user should check the Include liquid static
head option. This will ensure that the static head is included into the pressure/flow calculations for the
inlet and outlet liquid streams. However, the position of the inlet nozzle will be important for DVSL to
estimate the column of liquid.
The actual static head relevant to the inlet liquid stream it that of the current liquid level above the nozzle.
DVSL lets the use specify the position of the nozzle from the top of the vessel. This means that if the inlet
nozzle is located at the very bottom of the vessel the inlet nozzle position to be input is the same as the
height of the vessel. Conversely, if the inlet nozzle is located at the very top of the vessel the inlet nozzle
position to be input is zero.
For outlet liquid nozzles the default position is at the bottom of the vessel. The picture below may help
the user understand this specification.
After inputting the vessel geometry and other simulations parameters the general dynamic vessel dialog
should look like the picture below. Please notice that for this example the inlet nozzle is located at the
very bottom of the vessel (the vessel height and the inlet nozzle position are the same).
249
Results
In this example you can notice how the variation of the static head can affect process variables such as
the inlet flow, the outlet liquid pressure.
Liquid Level
Please look at the results of the liquid level. The plot does not really show that the variable static
head affects the behavior of the liquid level. However, this effect can be noticed in the following
plots.
Inlet flow rate

This plot shows how the static head increase makes the inlet flow drop as the process goes on. The
liquid must flow against a taller column of liquid.
250
Outlet pressure
This plot show how the outlet pressure decreases as the process goes on. Please notice that
the pressure in the vessel is 14.7 psia. The plot shows the sum of the vessel pressure plus the
static head.
251
APPENDIX IV – REACTOR DATABASE
REACTOR Capacity Inner Inner Inner Jacket I.D. Heated Glass

TYPE Vessel Vessel Vessel Area Thickness
Material O.D. Thickness
UNITS litres - mm mm mm m2 mm
BE40000 40000 CS 3600 30 3718 52.1 1.5
BE32000 32000 CS 3200 30 3518 45.7 1.5
BE25000 25000 CS 3000 28 3068 39.8 1.5
BE20000 20000 CS 2800 25 2870 34.2 1.5
BE16000 16000 CS 2600 25 2672 29.5 1.5
BE12500 12500 CS 2400 22 2467 25.2 1.5
BE10000 10000 CS 2400 22 2467 20.7 1.5
BE8000 8000 CS 2200 22 2276 18 1.5
BE6300 6300 CS 2000 20 2072 18 1.5
BE4000 4000 CS 1800 20 1876 13.2 1.5
AE2500 2500 CS 1600 16 1676 8.3 1.5
AE1600 1600 CS 1400 16 1480 6.3 1.5
AE1000 1000 CS 1200 14 1280 4.6 1.5
AE630 630 CS 1000 12 1084 3.2 1.5
AE400 400 CS 800 12 884 2.5 1.5
AE250 250 CS 700 10 788 1.7 1.5
AE160 160 CS 600 10 688 1.3 1.5
AE100 100 CS 510 10 588 0.9 1.5
AE63 63 CS 510 10 588 0.6 1.5
252
Number of Size of Number of Size of Number of Size of Circulating Circulating

Side Side Bottom Bottom Jacket Jacket Nozzle Nozzle
Jacket Jacket Jacket Jacket Outlets Outlet Type Size
Inlets Inlets Inlets Inlets
mm mm - mm - Low/High mm
4 80 1 100 1 100 LOW 50
4 80 1 100 1 100 LOW 50
4 50 1 80 1 80 LOW 38
4 50 1 80 1 80 LOW 38
4 50 1 80 1 80 LOW 38
3 50 1 80 1 80 LOW 38
3 50 1 80 1 80 LOW 38
2 50 1 80 1 80 LOW 38
2 50 1 80 1 80 LOW 38
2 50 1 80 1 80 LOW 38
1 50 1 50 1 50 LOW 38
1 50 1 50 1 50 LOW 38
1 50 1 50 1 50 LOW 38
1 50 1 50 1 50 LOW 38
1 40 1 40 1 40 LOW 30
1 40 1 40 1 40 LOW 30
0 - 1 40 1 40 LOW 30
0 - 1 40 1 40 LOW 30
0 - 1 40 1 40 LOW 30
253
Jacket Reactor Jacket Dished End Dished End Jacket Minimum Minimum
Flow Rate Weight Capacity Volume Inner Height Stir Volume Stir
Surface Impeller Volume
Area
m3/hr kg litres litres m2 mm litres Litres
44 18000 3405 6055.9 14.0 3369 10100 NA
44 14500 2965 4253.3 11.1 3445 8270 NA
30 11000 1605 3504.6 9.7 3191 6220 NA
30 9000 1410 2849.4 8.5 2925 3440 NA
30 7500 1260 2281.4 7.3 2717 3080 NA
23 6000 1100 1794.4 6.2 2517 2810 NA
23 5000 810 1794.4 6.2 1920 2160 NA
23 4300 725 1382.1 5.2 1848 1940 NA
23 3400 676 800.0 4.0 2234 1420 NA
23 2500 524 583.2 3.2 1767 1110 NA
15 1800 378 409.6 2.5 1147 870 NA
15 1400 294 274.4 1.9 991 610 NA
15 1000 214 172.8 1.4 842 210 292
15 700 151 100.0 1.0 703 125 181.5
10 500 120 51.2 0.6 743 62 103
10 400 93 34.3 0.5 552 46 74
5 300 70 21.6 0.4 501 33 47
5 250 46 13.3 0.3 401 21 32.8
5 220 32 13.3 0.3 214 21 33.5
254
CHEMCAD ™
The Book of Examples

Steady State and Dynamics
Release 20/6 2002

© Nor-Par a.s, 1996-2002
Multi-Discipline Solution: Linking programs together
The crucial point to effective project work, or to smooth plant operation is maintaining
consistent documentation for all disciplines. Here is our Multi-Discipline Concept:
Now, imagine you have drawn pipelines, equipment, and instrument tag numbers by a
P&ID package, and stored process data calculated with a simulator to the drawings'
database. Instrumentation engineers require all these data. What happens when they
change any tag number or process data? Traditionally, the documentation would become
inconsistent easily. With Multi-Discipline solution the data can be updated both ways.
The user can build the system from blocks and expand it as the needs grow.
2
Features of Multi-Discipline solution
• All programs work on networks, so engineers of different disciplines can
collaborate.
• All applications can exchange information between databases, either

via Open DataBase Connectivity (ODBC), or through Native Drivers. The
data can also be exchanged by other Windows mechanisms, such as
Dynamic Data Exchange (DDE) and Object Linking and Embedding
(OLE).
• Most of our applications support internal data exchange. For instance,

our database-driven CAD system allows P&ID/Piping/Steel drawings to
share all data at any time. Isometric and 2-D drawings are generated by
integrated routines.
• Wide range of corporate network databases such as ORACLE, Microsoft

SQL Server or IBM DB2 is supported.
• System and software integration with client's own software.
• Skill in ASP solution with Multi-Discipline solution, including client's own
software.
3
Here are some answers we have got from process
personnel of many producing plants:
Here’s the solution:
For more details, visit www.norpar.net/scada2cc.html

4
Table of Contents
OIL REFINING AND PETROCHEMICALS ............................................................................................................................................... 2
ATMOSPHERIC DISTILLATION OF CRUDE OIL ............................................................................................................................ 2
DYNAMICS: PROPERTIES OF CONTINUOUS DISTILLATION COLUMN .......................................................................................... 4
DYNAMICS: FULL CONTROL MODEL OF CONTINUOUS DISTILLATION COLUMN ....................................................................... 6
BLENDING OF CRUDE OIL .......................................................................................................................................................... 8
DYNAMICS: LIQUEFIED ETHYLENE STORAGE SIMULATION ....................................................................................................... 9
CAT-CRACKER GAS SEPARATION ............................................................................................................................................ 10
DE-ISOBUTANIZER SAMPLE ..................................................................................................................................................... 11
HYDROTREATER UNIT SIMULATION ........................................................................................................................................ 12
LLE DESULFURIZATION OF LIQUEFIED PETROLEUM GAS ....................................................................................................... 13
PROPANE-PROPYLENE SPLITTER ............................................................................................................................................. 15
SOUR WATER STRIPPER........................................................................................................................................................... 17
VACUUM TOWER WITH TBP ASSAY ........................................................................................................................................ 19
MTBE PROCESS WITH H2SO4 CATALYST................................................................................................................................ 21
CS2 REMOVAL FROM CARBOCHEMICAL BTX SENSITIVITY STUDY, OPTIMIZATION ............................................................... 22
NATURAL GAS PROCESSING .................................................................................................................................................................. 23
TEG GAS DEHYDRATION–REGENERATION ............................................................................................................................. 23
DYNAMICS: NATURAL GAS TRANSFER STATION ..................................................................................................................... 25
NATURAL GAS EXPANSION WITH TEMPERATURE CONTROL .................................................................................................... 26
MEA SOUR GAS TREATMENT PLANT ...................................................................................................................................... 27
ORGANIC CHEMICALS ............................................................................................................................................................................. 28
IPA AZEOTROPIC DISTILLATION WITH ENTRAINER ................................................................................................................. 28
DYNAMICS: ADSORPTION SYSTEM STUDIES ............................................................................................................................ 29
MEK PROCESS. DEHYDROGENATION OF SEC-BUTANOL ......................................................................................................... 31
DYNAMICS: METHANOL EVAPORATOR MODEL ....................................................................................................................... 33
THE PHTHALIC ANHYDRIDE PROCESS ..................................................................................................................................... 35
ETHYL ACETATE BY REACTIVE DISTILLATION ........................................................................................................................ 37
AMMONIA SYNGAS PLANT ...................................................................................................................................................... 39
ACRYLONITRILE/ACETONITRILE EXTRACTIVE DISTILLATION WITH SENSITIVITY STUDY ........................................................ 41
DYNAMICS: TYPICAL BATCH TECHNOLOGY, REACTOR AND DISTILLATION............................................................................ 42
BENZENE HYDROGENATION TO CYCLOHEXANE (32,000 MTPY)............................................................................................ 43
INORGANICS AND ENVIRONMENTAL PROTECTION ...................................................................................................................... 44
CALCULATION OF POTENTIAL ENVIRONMENT IMPACT INDICES WITH WAR ALGORITHM ....................................................... 44
CO2 REMOVAL BY THE BENFIELD PROCESS............................................................................................................................. 45
WET DESULFURIZATION OF FLUE GAS .................................................................................................................................... 46
SELECTIVE H2S REMOVAL WITH MDEA................................................................................................................................. 47
AMMONIA ABSORBER, CARBAMATE SYSTEM ......................................................................................................................... 48
DYNAMICS: COOLING OF A BATCH CRYSTALLIZER ................................................................................................................. 49
POWER GENERATION............................................................................................................................................................................... 50
GAS TURBINE SIMULATION ..................................................................................................................................................... 50
POWER PLANT STEAM BALANCE ............................................................................................................................................. 51
DETAILED MODEL OF AN INDUSTRIAL POWER PLANT ............................................................................................................. 53
DYNAMICS: GAS REDUCING STATION ..................................................................................................................................... 53
COSMETICS, FOOD, PHARMA, PULP AND SPECIALTY INDUSTRIES .......................................................................................... 54
BATCH DISTILLATION OF ESSENTIAL OILS (CC-BATCH).......................................................................................................... 54
DYNAMICS: TYPICAL BATCH DISTILLATION SYSTEM .............................................................................................................. 55
OPTIMIZING A GLYCEROL EVAPORATION PLANT .................................................................................................................... 56
DYNAMICS: VESSEL, CV, AND CONTROLLER STUDY .............................................................................................................. 57
ABSOLUTE ETHANOL MANUFACTURE, STEADY STATE SIMULATION ...................................................................................... 59
DYNAMICS: BATCH FLOWSHEET SIMULATION ........................................................................................................................ 61
DYNAMICS: STRIPPING BIOGAS PERMEATE. PROCESS DESING AND START-UP STUDY ............................................................ 63
DYNAMICS: FERMENTATION KINETICS .................................................................................................................................... 69
5
Databoxes and graphics can be placed directly on flowsheet, forming together Main Process Flow
Diagram. Individual Process Flow Diagrams can be also created and edited.
1
Oil Refining and Petrochemicals
Atmospheric Distillation of Crude Oil
5 7
2
4
6 8
9
3
1
2 4
1
Steam Steam
3 10
DESCRIPTION:
Crude oil is heated in process furnace to 400 F. Then, it enters the tower T-1001 near to the tower bottom. The
tower is equipped with 12 stages, a condenser, one side stripper for naphtha, one side heat exchanger, and one
pumparound. The bottoms of the tower are heated to 600 F in the second furnace, and sent to the tower T-1002.
The latter is equipped with 15 stages, a condenser, two side strippers (for kerosene and diesel oil), one side heat
exchanger, and one pumparound.
The bottoms of both towers as well as all strippers are fed with live steam.
This example explains usage of the Tower Plus distillation model and the way of performing crude oil
characterization.
2
3
Dynamics: Properties of Continuous Distillation Column
DESCRIPTION:
This example makes use of CHEMCAD

Dynamics.
The calculation begins at steady state. At the
very beginning of the dynamic simulation, the
feed streams are switched with Ramp
Controllers, what creates a distortion to steady
state. The control system at the reboiler has to
maintain possibly constant recirculation flowrate
through the heat exchanger and constant level
in the column’s bottom.
The distillation tower has been modeled with
CC-DCOLM module, and a detailed model for
the total reboiler has been made as combination of a Dynamic Vessel, PID Controllers, Control Valves,
Time Delay, and steady state units such as Heat Exchanger.
You can study various time dependent

parameters, such as for instance
compositions, temperature or pressure in the
column, pressure or level in the column
bottom, output signals of controllers, valve
positions, and even dependence of reboiler’s
heat duty against time.
Dynamic capabilities of CHEMCAD are
invaluable tool for process and control
engineers, as appropriate controller settings
can be found for given process.
4
5
Dynamics: Full Control Model
of Continuous Distillation Column
DESCRIPTION:
This example solves control of

both reboiler and condenser. Full
pressure profiles are calculated
both in the Dynamic Column and
in Dynamic Vessels. In the
condenser, temperature,
pressure and level control is
applied, whereas level and
flowrate control has been
designed for the reboiler.
CHEMCAD give the engineer freedom to

make design or analysis selections. You
can use an integrated DCOLM model at the
very beginning to get the steady state and
dynamic solution fast. Later, you can
develop your model by building reboiler,
condenser, side streams, etc., from
individual unit operations and applying
respective controllers and control valves.
6
7
Blending of Crude Oil
DESCRIPTION:
CHEMCAD 5 has the ability to generate crude oil pseudo-components according to user provided
distillation curves. CHEMCAD 5 supports the following blending options:
The "Blend" option can generate pseudo-components by averaging distillation curves of all streams
under characterization.
The "No Blend" option allows characterizing crude oil streams individually, so pseudo-components
generated from different streams can be distinguished in the product streams. This makes evaluation of
distribution of various crude oils in the flowsheet easy.
CHEMCAD 5 does all reporting to user-selected editors or word processors, such as Microsoft Word,
and graphics can be copied directly to the Windows Clipboard. This way, you can freely compose your
reports using your favorite office software.
CHEMCAD has now Crude Oil Database as well. This contains properties of around 250 crude oils
including the properties of all oil fractions:
8
Dynamics: Liquefied Ethylene Storage Simulation
9
Cat-Cracker Gas Separation
DESCRIPTION:
This is a simulation of an existing process. Cracker gas is being mixed with recycled gas stream,
flashed, compressed to 12 kG/cm2 G, cooled by air cooler and an aftercooler, and flashed again. Net
gas and liquid from the compression stage are fed to a collector, which is a central point of the
operation from the balance point. Off-gas of this collector is sent to the absorber, which is also fed with
both stabilized (lean) and unstabilized naphtha. The top product of the absorber is hydrogen-enriched
gas.
The bottoms are transferred to the central collector. The liquid product of the collector goes to the
reboiled stripper (desorber), where the bottoms leave system as rich naphtha, and the top product
returns to the collector. This flowsheet illustrates CHEMCAD's usefulness in modeling multi-recycled
processes, applications of the Tower model for absorption, and desorption, as well as usage of special
thermodynamic coefficients for ethylene-propylene systems.
10
De-Isobutanizer Sample
DESCRIPTION:
This example demonstrates how to make a preliminary design of a i-butane/n-butane splitter.

Given the feed's composition, flowrate and thermal state, and assuming pressure drops, a 50
theoretical stage tower equipped with a condenser and a reboiler was designed. Specified were a 99%
recoveries of individual butanes to distillate and to bottoms. After several trials, an optimum feed stage
location was found. The Eqsize/Trays option can do tray sizing, calculate pressure drops across trays,
and estimate stage efficiencies by O'Connell and Chu correlations. Eqsize/Packing option can calculate
pressure drop
through a
packed column,
including a
modern and
accurate
correlation of
Mackowiak.
The CC-Therm
module can do a
rigorous design
of the condenser
and the reboiler,
including
pressure drops.
The Tower
model can be
updated with
these data and
rerun, resulting
in a rigorous design.
11
Hydrotreater Unit Simulation
DESCRIPTION:
The example shows how to model refining technologies of undefined chemistry. The process is to
remove sulfur and nitrogen impurities from C6+ petro cut by hydrogenation.
The feedstock is pumped from tankage and mixed with recycle hydrogen gas. Then it is preheated with
hot reactor product gas in the CFEX heat exchanger. The reactor feed is then heated near to the
reaction temperature in a process furnace, and introduced to the adiabatic hydrogenation reactor.
In the reactor, sulfur and nitrogen impurities are converted into hydrogen sulfide and ammonia
respectively, and alkene bounds are being saturated. The heat of hot reaction gases is recovered in the
CFEX exchanger.
Heat is further recovered in the H2EX heat exchanger, where the recycled hydrogen is preheated. The
cooled mixture is sent to a drum separator, where gases are flashed off from the heavy liquid product.
The gases are washed with process water, cooled, and sent to a flash drum, where light hydrocarbon
product and wastewater are separated from the recycle gas. The recycle gas is purged to remove
excess H2S and NH3 produced in the process, the gas is re-compressed and mixed with fresh H2 make-
up stream, and the recycle returns to the process.
12
LLE Desulfurization of Liquefied Petroleum Gas
DESCRIPTION:
Traditional way of gas desulfurization involved absorption process, where H2S was being removed with
aqueous solution of mono- or diethanolamine. The new technology, becoming popular, is liquid-liquid
extraction of liquefied petroleum gas (LPG).
CHEMCAD includes modified both AMINe thermodynamic model of CHEMCAD as well as the modified
EXTRactor model able to simulate the new process possible.
CHEMCAD is a technology- and market-driven product, so market demands of common interest are
implemented in the program. This example shows how to set up the flowsheet to make use of the
special methods.
13
14
Propane-Propylene Splitter
DESCRIPTION:
Propane and propylene are very difficult to separate one from another, as they are close-boiling
components. Nonetheless, distillation at elevated pressure is a common technology, provided sufficient
number of trays exists in the distillation column.
Calculations of a 148 actual-tray tower are presented in this example. The SCDS distillation model was
used to accommodate big number of trays, and to account for actual trays.
Propane/propylene and ethane/ethylene vapor-liquid equilibria are affected by interactions between the
components. Special Binary Interaction Parameters for the Peng-Robinson Equation-Of-State were
used to reflect these non-idealities.
15
16
Sour Water Stripper
DESCRIPTION:
In this example, the Tower Plus (TPLS) model has been used to simulate stripping wastewater from
Hydrogen Sulfide and Ammonia down to the level of 5 ppm. This is another application of the TPLS
model, which is normally used to simulate atmospheric and vacuum distillation of crude oil.
The tower is equipped with a reboiler, and a pumparound is used to generate internal reflux.
A special thermodynamic model, SOUR, has been used to calculate equilibria in the system.
The picture below is the Process Flow Diagram including a Stream Databoxes. CHEMCAD 5 allows
placing Stream and Equipment Databoxes on a PFD, and you are free to select properties and the units
of measure that would appear there.
17
18
Vacuum Tower with TBP Assay
DESCRIPTION:
Atmospheric residue is distilled under vacuum into fuel oil, two grades of vacuum gas oil, and vacuum
residue. The preheated feed stream enters the bottom part of the tower, which is additionally heated.
Two pumparounds provide internal reflux.
The process has been modeled with a Tower Plus (TPLS) distillation module.
The example shows how flexible as to specifications the TPLS module is. (For instance, you may
replace a condenser with a pumparound, or the reboiler with side heat exchanger, if you need it.) It also
demonstrates characterization of the oil feed by TBP assay. (The figure below shows feed and product
characterization curves after automatic TBP-D1160 inter-conversion). A thermodynamic K-Value model
most suitable for vacuum distillation of heavy material was selected.
19
20
MTBE Process with H2SO4 Catalyst
DESCRIPTION:
MTBE is made commercially by catalytic reaction between methanol and i-butylene. A widely used
catalyst is an acidic ion exchange resin. This flowsheet shows the alternate route, where sulfuric acid is
used as catalyst. The flowsheet was made according to published data. (Al-Jarallah, A.M., and Lee,
A.K.K., "Economics of new MTBE design", Hydrocarbon Processing July 1988.)
The process is to make approximately 100,000 metric tons per year of the MTBE product.
A mixture of fresh and recycled methanol is mixed with a C4 stream and a mixture of fresh and recycled
sulfuric acid, and reacted at elevated temperature and pressure in two sets of multistage, intercooled
reactors in liquid phase. Most of H2SO4 is then separated in the settler and recycled to reaction. Sour
organic phase is then neutralized with alkali and washed with water. Methanol is recovered from the
aqueous phase by stripping with live steam and recycled to the process. The wash water recycle is
purged to avoid Na2SO4 build-up. Washed organic phase is distilled to separate the MTBE product from
spent butanes.
The Training Book explains the importance of Convergence Parameters in converging big, multi-
recycled flowsheets. Calculations of WAR Environmental Report have been demonstrated. This feature
allows the user to assess the environmental impact of waste streams.
21
CS2 Removal from Carbochemical BTX
Sensitivity Study, Optimization
DESCRIPTION:
Raw mixture of benzene, toluene and xylene derived from coal coking contains toxic and explosive
carbon disulfide, which is removed in dual-column distillation system.
First column actually removes CS2 from BTX, and the second one serves as the regenerator, in
attempt to minimize the losses of aromatics from the system.
Numerous process parameters influence CS2 recovery as well as the aromatics' losses, specifically the
loss of benzene.
Sensitivity Study tool allows the user to vary up to 2 any process parameters during the flowsheet
calculations, as well as recording up to 12 other parameters. The result of the analysis is the chart
showing the influence of the varied parameters on the process performance.
In this specific case, we have studied influence of the Column 1 condenser specifications on the CS2
recovery, benzene losses, and necessary recycle flowrate.
Alternative tool available in CHEMCAD 5 is Optimization. You can define the Objective Function, up to
10 Independent Variables and apply Constraints. Optimization usually achieves the solution much
faster than the Sensitivity Study does. You can combine Optimization with Costing tool and the
Calculator to optimize Investment Cost and Total Manufacturing Cost.
22
Natural Gas Processing
TEG Gas Dehydration–Regeneration
DESCRIPTION:
Currently, CHEMCAD includes 34 thermodynamic methods to determine phase equilibria, as well as
electrolyte package and solids as built-in features. K-Value methods vary from very universal to
specialized ones. Process natural gas dehydration with triethylglycol (TEG) has its own K-Value method
in CHEMCAD 5.
The flowsheet describes a typical dehydration unit. Gas enters the unit at 85 deg F, saturated with
water. It is dried in the dehydrator column at 500 psia by contact with lean TEG. The rich TEG is then
flashed, heated and regenerated with a combination of indirect heat and a slipstream of the dried gas.
The regeneration column has a reboiler, condenser and packed section below the reboiler. With this
flowsheet, the water removal from a process or natural gas stream as a function of operating variables
is calculated. The user may define circulating TEG flow, column pressures, flash pressure, stripping
gas flow and heat exchanger performance.
23
24
Dynamics: Natural Gas Transfer Station
DESCRIPTION:
This is a simulation of an existing technology. Natural gas at high pressure is reduced and distributed to
a local community. As gas temperature decreases during the expansion, gas is heated up by circulating
warm water, which in turn is heated up in a boiler. The boiler uses a part of gas as heating medium.
The demand for gas varies over time; therefore the process must be controlled.
The flowsheet was first solved in steady-state mode to determine initial state, then dynamics simulation
has been run. Ramp controller simulates varying demand for the gas. Two control loops exist in the
system: one to control water temperature after the boiler, and another to control gas supply to the
boiler’s burner.
Flowrate of water through the boiler over 5 hours
25
Natural Gas Expansion with Temperature Control
DESCRIPTION:
The flowsheet has been based on actual plant data. Natural gas at 100+ bar G and 283 K is heated in the E-101
exchanger, and then itself heats the product gas in exchanger E-102 to satisfy market requirements. The wet gas
is then expanded with a valve, where the gas temperature decreases according to the Joule-Thompson effect.
Gasoline and water condensate is knocked out in a flash drum, and further it is decanted. Cool product gas is re-
heated in the E-102.
Temperature control is provided to prevent cooling the expanded gas below temperatures limited by material
specifications. As gas composition and pressure at the wellhead changes in time, the automated flowsheet like
this may serve for everyday field calculations and check-out. The behavior of the process can be also determined
via Sensitivity Analysis.
CHEMCAD 5 can also help the gas engineer in predicting hydrate formation. Given stream composition,
temperature and pressure, CHEMCAD 5 can tell whether a hydrate would form or not. It is possible to study the
influence of inhibitor (methanol, EG, DEG, or TEG) on hydrate formation. Using Dynamics (CC-ReACS or CC-
DCOLM module) you can study the behavior of the Control System when well capacity varies.
26
MEA Sour Gas Treatment Plant
DESCRIPTION:
A group of thermodynamic methods available in CHEMCAD 5 is intended for use with specific technical
applications. This is the case with Amine model, which is capable to predict equilibria for desulfurization
of gases with aqueous solutions of ethanolamines.
This flowsheet describes a typical monoethanolamine (MEA) sour gas treatment plant. Sour gas
containing approx. 0.5 mole % of H2S and 2 mole % of CO2 enters the absorber unit at 900 psig and
90 F. Acid gases are removed in the absorber column by contact with lean MEA (15 wt. % aqueous
solution). The rich MEA is then heated and regenerated in the stripper column at 26.2 psia. The
regeneration column has a reboiler and a partial condenser. Regenerated MEA passes through heat
exchanger to preheat the rich amine stream. It is then mixed with make-up MEA and water, boosted to
the absorption column's pressure, cooled, and directed onto the top of the absorber.
27
Organic Chemicals
IPA Azeotropic Distillation with Entrainer
DESCRIPTION:
This flowsheet proved that design specifications calculated with CHEMCAD 5 matched data of an
existing plant.
The feed to the process was saturated liquid containing 85 wt. % of isopropyl alcohol (IPA) and 15 wt.
% of water. IPA-water system forms azeotrope of about 88 wt. % IPA at 4 bar abs. Cyclohexane was
used as azeotrope-breaking component (the entrainer). The requirement was to produce 95 wt. % IPA,
virtually cyclohexane-free. For environmental and economy reasons, wastewater from the process had
to be cyclohexane-free, too.
IPA/water separation setup were two distillation columns operating under different pressures. The
primary separation (IPA) was occurring in the first column. and the solvent was recovered in the second
one.
Specific problems related to this process: highly non-ideal system, distillation, recycles are easily
handled with built-in modern thermodynamic methods, flexible SCDS distillation/absorption /stripping
model, and automatic loop convergence tools.
28
Dynamics: Adsorption System Studies
29
30
MEK Process. Dehydrogenation of sec-Butanol
DESCRIPTION:
The flowsheet shows a technology to make 15,000 MTPY of methyl ethyl ketone (MEK) by sec-butanol
(SBA) dehydrogenation. It is a design study.
Fresh SBA is pumped onto the top of a scrubber (1), where residual MEK is removed from a byproduct
hydrogen stream. Then SBA is vaporized and superheated before it enters the reactor system (6),
where sec-butanol is dehydrogenated in a vapor phase reaction over a solid catalyst:
CH3-CHOH-C2H5 --> CH3-CO-C2H5 + H2
The reaction is highly endothermic and it is typically carried out in several reactors connected in parallel
or in series.
According to literature (Kirk-Othmer), conversion of 90 % can be achieved fairly easily.
The reactor effluent is condensed, and hydrogen is flashed off. Crude MEK enters the distillation
column (7), where MEK-H2O azeotrope goes to the top. The product is dehydrated on a rock salt bed,
and the MEK-rich phase is condensed and recycled to the azeo column. Dried mixture of unconverted
SBA and MEK is then distilled into 99.5 wt. % MEK product and SBA, the latter being recycled to the
process feed stream.
Example in the Training Book explains handling multiple recycles, a reactor model, non-ideal VL
equilibria, controllers, and modeling special operations, like rocksalt bed unit.
31
32
Dynamics: Methanol Evaporator Model
DESCRIPTION:
This dynamic study deals with

operating parameters of a semi-batch
methanol evaporator. A kettle type
evaporator is filled with 38 m3 of
charge and after heating starts it is
fed with a mixture of methanol and
water of controlled density. Pressure
in the vessel is controlled too.
Compositions of liquid in evaporator against time
Distillate vapor compositions over time
Vessel temperature
33
34
The Phthalic Anhydride Process
DESCRIPTION:
One of the routes to make Phthalic Anhydride (PA) is to oxygenate o-Xylene with air in a catalytic
process.
Extensive laboratory/computational work has been carried out to develop actual kinetic model for the
reactor. Then the data were input to CHEMCAD's Kinetic Reactor model as the Extended Kinetic
Equation. Heat transfer was also included into the model.
As we were not permitted by the technology owner to publish data, the Training Book example involves
simpler model for a similar process.
Reactive absorption has been employed to model a scrubber converting anhydrides into respective
carboxylic acids.
35
36
Ethyl Acetate by Reactive Distillation
DESCRIPTION:
For reversible reactions, the equilibrium state can be shifted in desired direction by, i.a., adding one of
reactants in excess or removing products from the reaction mass. This principle is the background of
reactive distillation technique. Products are separated and removed from the distillation column due to
difference in their relative volatilities, and due to counter-current reactants' flow, reactants are in excess
to each other at several column stages.
This example shows how easily CHEMCAD 5 can cope with reactive distillation and extremely non-
ideal systems. Not only is a reversible reaction there; Acetic Acid, Ethanol, Water, and Ethyl Acetate
form a thermodynamically complex system with two-liquid phases and vapor phase association. For a
chemical engineer, though, the only task is to correctly select thermodynamic models, enter reaction(s)
equilibrium or kinetic coefficients, and specify the column as he would do with more 'typical' distillation;
CHEMCAD 5 will do the rest.
37
38
Ammonia Syngas Plant
DESCRIPTION:
Real life technology to make 3:1 H2/N2 syngas has been shown. It involves processes such as methane
conversion with steam and air, CO to CO2 conversion (the Shift reaction), and the methanation reaction. The
flowsheet includes multiple recycle loops.
CHEMCAD 5's Equilibrium Reactor and Gibbs Reactor models are perfectly fit to rigorously calculate reactions
involved in syngas manufacture. The Equilibrium Reactor has equilibrium constants for methanation/shift reaction
built-in, so it does not require any intervention from the user.
CHEMCAD 5 is very useful in everyday plant operation. Once the plant has been modeled with a flowsheet (even
a simplified one), it is very easy to find out the process bottlenecks, units with excessive utility consumption, etc.
Very often, it is enough to change some process parameters to save substantial money and to make better
product with existing equipment. Sometimes a small revamp would be adequate. When the story is the heat
exchanger, the additional module CC-Therm can help to rate existing exchanger, make modifications in the heat
exchanger, or design a new one. It has been proven that the savings achieved with CHEMCAD and CC-Therm
can exceed many times the initial license cost.
39
40
Acrylonitrile/Acetonitrile Extractive Distillation
with Sensitivity Study
DESCRIPTION:
This example presents a very difficult problem where the range of desired operation is extremely
narrow. A purge or pasteurization column is used to separate two very close boiling organics,
acetonitrile (ACN) from acrylonitrile (ACR). These cannot be separated by conventional distillation, so
large excess of water is added, causing a shift in relative volatilities, thus making the separation
feasible.
This is a typical example for extractive distillation.
The process is extremely difficult to calculate due to complex thermodynamics. The Sensitivity Study
option saves time needed by the engineer to find the carefully balanced process conditions.
41
Dynamics: Typical Batch Technology,
Reactor and Distillation
DESCRIPTION:
A typical study of a batch reaction system has been presented here. Acetic acid made to react
with butyl alcohol in a batch reactor. Water, the unwanted product of the reaction, is removed
from the system by azeotropic distillation.
In this case, the main interest is the chemical reaction. Rate regression facility has been
demonstrated. The control system can be added in the next phase, as other dynamic
examples presented in this book show.
42
Benzene Hydrogenation to Cyclohexane (32,000 MTPY)
DESCRIPTION:
This is a classic case study of conceptual process design. Given desired plant capacity, an overall
process layout is to be developed. In this sample, 32,000 metric tons per year of cyclohexane is to be
produced by hydrogenation of benzene. The reaction equilibria were taken from literature.
First step of the design involves solving the flowsheet 'forward', i.e., without any recycle loop. Once it is
done, and behavior of unit operations has been determined, the recycle loops would be closed, and
then the overall process balance found.
With the flowsheet ready, it is very easy to examine the influence of various process parameters on
equipment size or utility consumption. A Sensitivity Analysis option has been demonstrated as an
invaluable tool for this type of examination.
CHEMCAD 5 incorporates Costing option. The cost of typical equipment units can be calculated by
Chemical Engineering methodology at level of Preliminary Estimates. The source code has been
written as Calculator/Parser in simple CHEMCAD Inline-C language, and the calculational methods are
accessible for the users. The users can modify all costing procedures according to their local needs,
data, and they can even write completely new costing formulas. CHEMCAD, thus no need for
expensive compiler, instantly executes any change applied to the costing procedures.
43
Inorganics and Environmental Protection
Calculation of Potential Environment Impact Indices

with WAR Algorithm
DESCRIPTION:
CHEMCAD 5 includes calculations of Potential Environmental Impact Factors according to WAR

algorithm. The intended use of the WAR algorithm is to help reduce the potential environmental impact
(PEI) of a chemical process through the use of process simulators. One way to accomplish this is to
use the following guidelines:
1. From the Environmental Report note the values for the Potential Environmental Impact Indices
for a particular process flow diagram (PFD).
2. Identify the major sources of PEI within the process flow diagram.
3. Make design changes to the PFD that should reduce the PEI of the process and re-run the
simulation.
4. Compare the Potential Environmental Impact Indices of this design to Index values of previous
designs. A lower value will indicate a more environmentally friendly design.
The concepts promoted by the WAR Algorithm should be optimized by iterating on steps 1-4 until a
design that is environmentally friendly and economically feasible is obtained. Using the WAR Algorithm
in this fashion incorporates pollution prevention techniques into the initial stages of process design.
44
CO2 Removal by the Benfield Process
DESCRIPTION:
What you can see in the picture above is the simulation of an existing plant to remove CO2 from a
process stream by absorption/regeneration with a hot potassium carbonate solution. CO2 is absorbed
by chemical reaction, and it is the type of calculations CHEMCAD 5 Electrolyte Package has been
made for.
This sort of simulation requires applying the True Species Approach, where regular components and
electrolyte species are treated equally.
CHEMCAD 5 has a database of ionic reactions built-in. Many industrially important systems have been
covered. In case some reaction data are missing, CHEMCAD 5 would try to calculate equilibrium
coefficients. Electrolyte Regression facility is also available.
45
Wet Desulfurization of Flue Gas
DESCRIPTION:
One of methods to clean up flue gas is the wet process. Aqueous lime suspension is introduced onto the top of a
spray tower, and flue gas counter-currently contacts liquid droplets. Sulfur dioxide is converted into sulfites, and
CO2 is released.
Enhanced electrolyte package being an integral portion of CHEMCAD 5 makes this sort of calculations feasible.
The unique True Species Approach treats electrolyte species as they were regular components, so the
calculation results reflect true distribution of material into molecules and ions. The Electrolyte Expert tool helps
setting up the electrolyte system very effectively; this action is almost transparent to the user.
Stream No. 1 2 3 4
Stream Name Lime + H2O Flue gas Clean Gas Sulfite
Temp C 20.0000* 40.0000* 15.2654 15.1076
Pres bar 1.1000* 1.1000* 1.0000 1.0000
Ph value 10.1498 0.0000 0.0000 6.2584
Ionic strength molal 0.0006 0.0000 0.0000 3.2546
Total kg/hr 55296.2303 1800000.0139 1819076.1812 36219.9106
Flowrates in kmol/hr
Sulfur Dioxide 0.0000 28.0965 0.0005 0.0000
Carbon Dioxide 0.0000 4089.9795 4114.8903 0.0824
CalciumCarbonate 52.9916 0.0000 0.0000 27.6882
Water 2774.9948 0.0000 1098.0072 1673.8902
Nitrogen 0.0000 57764.0000 57764.0000 0.0214
CO3-- 0.0033 0.0000 0.0000 0.0008
HCO3- 0.0051 0.0000 0.0000 0.3176
HSO3- 0.0000 0.0000 0.0000 5.8884
SO3-- 0.0000 0.0000 0.0000 22.2080
Ca++ 0.0084 0.0000 0.0000 25.3118
46
Selective H2S Removal with MDEA
DESCRIPTION:
This example is a selective H2S removal by using 50 weight % MDEA in a 10 tray absorber.
This problem was calculated by the Apparent Component electrolyte method, where 'visible'
components are separated from the ionic species.
The constants for the MDEA process have been taken from the CHEMCAD's ionic reaction library.
CHEMCAD 5 includes enhanced SCDS distillation/absorption model. It allows specifying stage
efficiencies for individual column trays, as well as stage efficiencies for individual components. In this
example, the CO2 absorption is controlled by mass transfer, so individual stage efficiencies for carbon
dioxide have been applied.
Ref: Jou, F. Y. F.D. Otto and A. E. Mather, "Solubility of Mixtures of H2S and CO2 in a
Methyldiethanolamine Solution". Paper #140b AIChE Annual Meeting, Miami Beach, FL (Nov 2-7,1986)
47
Ammonia Absorber, Carbamate System
DESCRIPTION:
Off-gas of the urea plant contains considerable amount of ammonia that must be recovered before the
offgas is disposed. The commercial product of the unit is concentrated aqueous ammonia solution. As
hydrogen is present in the system, nitrogen is introduced to dilute off-gas to concentrations below
explosion limits. Calculation of the process was never simple, because carbon dioxide, ammonia, and
water form carbamate in a reversible reaction, and the equilibria heavily depend on temperature,
pressure, and concentrations.
The calculated results have been positively compared to those measured at operating production unit.
The Electrolyte option was applied.
Interesting fact is that the CHEMCAD user can track the varying compositions of CO2, NH3, H2O, and
the carbamate throughout
the process. Both
Apparent Components
and True Species
methods can be used to
calculate ionic behavior of
the system.
It is important that once
the Electrolyte option has
been launched, the user
can concentrate on
solving the problem in the
usual way, and
CHEMCAD takes care of
handling the ionic system
in the background.
48
Dynamics: Cooling of a Batch Crystallizer
49
Power Generation
Gas Turbine Simulation
DESCRIPTION:
A typical gas turbine consists of an axial compressor, fuel combustion chamber and an
expander which drives the compressor and any external load or loads. For modeling purposes
only, the work to drive the compressor and external loads are considered separately. The
design or rating of a turbine system depends on how the controls are configured. CHEMCAD 5
can define the theoretical work requirements and fuel for a defined load or frame size.
This example defines the air and fuel requirements for a turbine, which drives an electrical
generator under combustion conditions, as defined by excess air requirement.
The flowsheet is a close representation of a SOLAR Saturn turbine operating at conditions

typical of a co-generation installation.
50
Power Plant Steam Balance
DESCRIPTION:
CHEMCAD 5 is an invaluable tool for balancing a power plant. In this example, general
balance of a three-stage turbine power plant block was calculated. This block was aimed at
electricity production. Special care was taken to balance the condensate tank. When water is
the only component in the system, using the "Ideal Vapor pressure" thermo model makes
CHEMCAD use digital steam tables, thus ensuring high accuracy of steam/water calculations.
51
52
Detailed Model of an Industrial Power Plant
DESCRIPTION:
CHEMCAD 5 can be used for optimizing operation of an existing plant. This flowsheet presents a single
block of a big industrial power plant, producing simultaneously electricity and HP, MP, and LP steam for
a chemical plant.
This block has seven turbine sections: six of non-condensing type and one of condensing operation.
Depending on current demand, the power plant manager can decide upon steam distribution in the
system. Specific streams can be shut (actually one of steam outlets has been deliberately closed.) This
flowsheet has been made non-optimal on purpose. A CHEMCAD user can play with controllers,
especially with those responsible for operation of re-heaters, to increase overall thermal efficiency of
the plant.
A very useful feature of CHEMCAD 5.1 is capability to write own programs and unit operations in Visual
Basic (in Excel or as Visual Basic Professional applications.
For the example under consideration, an unit operation to calculate current thermal efficiency of the
plant has been made in Excel. The calculated efficiency can be the input to CHEMCAD Optimization
tool.
Dynamics: Gas Reducing Station
53
Cosmetics, Food, Pharma, Pulp and Specialty Industries
Batch Distillation of Essential Oils (CC-Batch)
DESCRIPTION:
The CC-Batch module is a package for rigorous calculations of batch distillation processes.
A new packed column, equivalent to 34 theoretical plates, was designed to separate Citronella oil into
citronellal and mixture of citronellol and geraniol. The process had to be carried out under vacuum of
order of 1 mmHg.
The properties of essential oil components have been calculated with prediction features of CHEMCAD.
54
Dynamics: Typical Batch Distillation System
55
Optimizing a Glycerol Evaporation Plant
DESCRIPTION:
This flowsheet presents a three-effect evaporator to concentrate glycerol to commercial requirements. It

is a model of actual equipment.
It was planned to improve the water-glycerol split by adding the fourth effect. Careful modeling and
optimization enabled the plant to achieve required specs by adjusting process parameters, which saved
substantial unnecessary investment cost.
56
Dynamics: Vessel, CV, and Controller Study
DESCRIPTION:
This is one of simple examples from the Training Book, helping the user learn the basics of dynamic
simulation in CHEMCAD (CC-ReACS and CC-DCOLM modules).
Input flowrate [kg/h] against time Liquid level [mm] in vessel against time
Outlet valve opening [%] against time Outlet flowrate [kg] against time
57
58
Absolute Ethanol Manufacture, Steady State Simulation
DESCRIPTION:
A typical steady state design or rating calculation for azeotropic distillation with entrainer.
In this specific job, ethanol/water subazeotropic mixture is being distilled with n-pentane as an
entrainer. It is easy to replace n-pentane with other medium, such as cyclohexane. In first column,
water and entrainer free ethanol is produced in the bottom of the column. Three component azeotrope
is sent to a condenser's decanter, where organic phase is sent back to the first column top, and water
rich phase goes to a regeneration column. The second column ensures splitting water from organic
substances, latter also being recycled back to the process. Minor losses of the entrainer are made up,
and a steady state controller maintains the overall mass balance.
As the result of calculation, various parameters are available:
• Sizes of both columns, including theoretical and actual number of separation stages: this
corresponds to calculated number of actual trays or height of packing (structured or random)
• Column hydraulics
• Heat duties of condensers and reboilers. You can design or rate these exchanger in detailed way
with CC-Therm module.
• Tower profiles: concentration, temperature, pressure, flowrate and fluid properties for each tray
• Temperatures, pressures, flowrates, concentrations and fluid properties for each stream in the
flowsheet
• You can run costing, sensitivity studies and optimization of the flowsheet.
Having CC-DCOLM dynamic module, you can turn the flowsheet into a dynamic one, calculate control
valves and controller settings, simulate startup and shutdown of the system, as operation of the
process unit in time with varying process parameters.
59
60
Dynamics: Batch Flowsheet Simulation
DESCRIPTION:
This is an example of batch flowsheet simulation. “Batch flowsheet” denotes a train of processes
operated batch-wise. Batch and continuous processes can be combined.
In the picture at the left-hand side, solid-liquid suspension undergoes batch vacuum filtration over 4
hours and 55 minutes. Remaining liquid is removed by centrifugation over 11 minutes, then the cake is
washed (the process not shown), and finally the solid is dried with nitrogen over 6 hours.
Vacuum filter capacity and required batch process time can be calculated
Centrifuge capacity and required batch process time can be calculated
Consumption of nitrogen for drying process can be calculated and the final quality of the solid
product is determined by kinetics of drying
Overall mass and heat balance can be determined
All time dependent profiles can be determined
61
Mass of solvents bounded in solid against drying process time
Examples of other batch flowsheet calculations:

Batch scheduling of tank farm
A batch process consisting of tanks where heating, cooling, filling and emptying events occur
To simulate batch flowsheets, you need to have CC-ReACS or CC-DCOLM license.
62
Dynamics: Stripping Biogas Permeate.
Process Desing and Start-up Study
DESCRIPTION:
Permeate from biogas production, 18000 kg/h, containing 0.6 wt. % of ammonia, 0.3 wt. % of carbon
dioxide, and water is to be separated into 15 wt. % ammonia as byproduct. The wastewater must be
purified to 50 ppm of ammonia.
The design task is to find distillation column operating parameters and size. This is traditional design
according to steady state solution. Ultimate task is to simulate real system in dynamics to determine
whether assumed equipment parameters would allow startup and normal operation of the distillation
column.
The steady state design gave these results:
Continuing the steady state calculation in CHEMCAD, it would be possible to get concentration,
pressure and temperature profiles of the column, as well as tray or packing hydraulic calculations. With
CC-Therm module, heat exchangers for condenser and reboiler could be designed. Size of vessels
could be determined. CHEMCAD can do all calculations and produce all documentation required
for traditional steady state process design.
It is more interesting, however, to design and simulate a real system to avoid future operation
problems. Steady state calculations have been performed at preparatory stage, to determine required
equipment sizes and initial state of the dynamic simulation. For instance, it is necessary to know heat
transfer area of heat exchangers and heat transfer coefficient. Sizes of reboiler and overhead tank, as
well as initial loads must be determined.
63
64
The picture below shows handy calculation to determine condenser system parameters.
After the preparatory phase, it was possible to set up dynamic flowsheet (see picture at previous page)
that simulates start-up of the distillation column (total startup time is 35 minutes). For simplicity, built-in
controllers have been used.
Vapor distillate compositions over time. The system can reach constant desired ammonia
concentration after 50 minutes
65
Vapor distillate mass flow rate over time
Composition of bottoms. Bottoms can reach desired purity after 52 minutes from the start of the
process
66
Reflux rate over time
Composition profile (weight fractions) in the column at last moment of simulation
67
Composition at the top of the column (liquid phase) over time
The presented model can be easily expanded into full system including heat exchangers, control
valves, PID controllers, etc.
68
Dynamics: Fermentation kinetics
DESCRIPTION:
CHEMCAD’s reaction module, CC-ReACS can be used to simulate fermentation tanks. The Batch
Reactor model allows simulation including heating, cooling, and agitation, Batch, semi-batch and
continuous fermentation can be calculated. Real equipment. control valves, and PID controllers can be
used. Batch scheduling is possible.
When simulating biotechnology processes, the key point is to apply appropriate bioreaction chemistry.
CHEMCAD gives now the user a chance of entering own kinetic equations of any form, and store the
equations in Excel.
This way, entering the Michaelis-Menten kinetic equation for fermentation is not a problem anymore.
69
The picture above shows concentrations of enzyme and enzyme-substrate complex as function of time
in one of test runs.
70
CHEMCAD
USER’S GUIDE
CC-STEADY STATE
And
CC-BATCH
Tutorial
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ACCEPTANCE OF TERMS OF AGREEMENT BY THE USER

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i
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ii
GENERAL
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Questions concerning this License Agreement and all notices required herein shall be made by contacting
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DISCLAIMER: CC-STEADY STATE, CC-BATCH, CC-DYNAMICS, CC-THERM, CC-FLASH,
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Copyright(c) Chemstations Inc., 2004, all rights reserved.
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INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF USE OR INABILITY TO USE THE
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DAMAGES. IT IS THE USERS RESPONSIBILITY TO VERIFY THE RESULTS OF THE PROGRAM.
iii
iv
CC-STEADY STATE VERSION 5.4
TABLE OF CONTENTS
Getting Started CHEMCAD Suite ...............................................................................................................1

How to Install CHEMCAD for Windows ......................................................................................................1
The CHEMCAD Package .............................................................................................................1
Basic Requirements .....................................................................................................................2
Installing CHEMCAD for Windows ...............................................................................................2
Licensing Issues .........................................................................................................................7
Reprogramming the Dongle .........................................................................................................7
Using This Manual with CHEMCAD............................................................................................................8
How to Use the Mouse .........................................................................................................................9
How to Use the Keyboard in CHEMCAD ....................................................................................................9
Using Dialog Boxes .......................................................................................................................10
Moving Around the Dialog Box ...................................................................................................10
Making Choice Box Selections ...................................................................................................10
Making List Box Selections.........................................................................................................10
Character Fields in Dialog Boxes ...............................................................................................11
Closing a Dialog Box ..................................................................................................................11
Exiting a Dialog Box Without Savings Its Contents ....................................................................11
Selecting Objects .......................................................................................................................11
Selecting Streams and UnitOps for Plotting, Viewing, and Sizing ..............................................11
Selecting More Than One Object at a Time ...............................................................................12
Using Word and WordPad Documents Created by CHEMCAD ...............................................................12
An Overview of the Most Important CHEMCAD Windows ........................................................................14
The Top Level Window...............................................................................................................14
The Simulation Flowsheet Window ............................................................................................15
The Plot Window .......................................................................................................................18
Using the Tool Bar Buttons.......................................................................................................................19
How to Print in CHEMCAD .......................................................................................................................21
How to Print Tabular Output .....................................................................................................................21
Briefly .......................................................................................................................21
Details .......................................................................................................................21
How to Print Graphical Outputs and Displays...........................................................................................22
Briefly .......................................................................................................................22
Details .......................................................................................................................22
File Management in CHEMCAD ...............................................................................................................23
The CHEMCAD File Types.........................................................................................................23
Where Files are Stored...............................................................................................................24
Importing Jobs .......................................................................................................................24
Exporting Jobs .......................................................................................................................25
Save as Case .......................................................................................................................25
Using Help .......................................................................................................................25
i
To Find a Topic in Help .............................................................................................................. 25
To Copy Information from a Help Topic ..................................................................................... 26
To Print a Help Topic ................................................................................................................. 26
To View a List of Topics You’ve Seen........................................................................................ 27
To Search for Words or Phrases................................................................................................27
To Customize the Search for Words or Phrases ........................................................................ 27
CC-STEADY STATE TUTORIAL............................................................................................................. 28

Introduction ...................................................................................................................... 28
Basic Rules – General ...................................................................................................................... 28
How to Use the Mouse ...................................................................................................................... 29
Using the Keyboard ...................................................................................................................... 29
The Tool Bar Buttons ...................................................................................................................... 29
A Description of the Problem.................................................................................................................... 30
Getting Started ...................................................................................................................... 30
Starting a New Job – The Simulation Window.......................................................................................... 32
Selecting Engineering Units ..................................................................................................................... 34
Drawing the Flowsheet ...................................................................................................................... 35
Putting Streams on the Flowsheet............................................................................................................ 42
Selecting Components ...................................................................................................................... 44
Selecting Thermodynamic Options........................................................................................................... 47
Defining the Feed Streams ...................................................................................................................... 49
Inputting Equipment Parameters .............................................................................................................. 50
Specifying the First Heat Exchanger .......................................................................................... 50
Specifying the Second Heat Exchanger..................................................................................... 51
Specifying the Flash Drum ......................................................................................................... 52
Specifying the Valve................................................................................................................... 52
Specifying the Stabilizer Tower .................................................................................................. 52
Running the Simulation ...................................................................................................................... 54
Reviewing the Results Interactively.......................................................................................................... 54
Checking the Cricondentherm Dewpoint.................................................................................... 54
Checking the Bottoms Stream Purity ......................................................................................... 57
Re-Running the Simulation ...................................................................................................................... 58
Producing a Report ...................................................................................................................... 59
Generating the Process Flow Diagram..................................................................................................... 63
Creating a Stream Databox........................................................................................................ 64
Placing Text on the PFD ............................................................................................................ 66
Summary ......................................................................................................................67
CC-BATCH TUTORIAL ...................................................................................................................... 68

Introduction ...................................................................................................................... 68
How to Use Mouse ...................................................................................................................... 69
ii
Getting Started .......................................................................................................................71
Starting A New Job – The Simulate Flowsheet Window ...........................................................................73
Selecting Engineering Units......................................................................................................................75
Drawing the Flowsheet .......................................................................................................................76
Putting Streams on the Flowsheet ............................................................................................................80
Selecting Components .......................................................................................................................82
Selecting Thermodynamic Options ...........................................................................................................85
Defining the Feed Streams .......................................................................................................................87
Inputting Equipment Parameters ..............................................................................................................87
Pot Charge Definition .................................................................................................................87
Batch Column Specifications......................................................................................................87
Operation Parameters Specification...........................................................................................87
Set Screen Information Specifications........................................................................................87
Copy Operation Step Specifications...........................................................................................88
Specifying the Pot Charge Composition and Condition ............................................................................88
Specifying the Column Configuration........................................................................................................90
Defining the Operating Steps....................................................................................................................91
Operating Step 1 .......................................................................................................................91
Operating Step 2 .......................................................................................................................95
Operating Step 3 .......................................................................................................................96
Operating Step 4 .......................................................................................................................98
Operating Step 5 .......................................................................................................................98
Runtime Information ...................................................................................................................99
Running the Simulation .....................................................................................................................100
Reviewing the Results Interactively ........................................................................................................102
Plotting the Results .....................................................................................................................102
Reviewing Batch Results .....................................................................................................................105
Generating a Full Report .....................................................................................................................105
Summary .....................................................................................................................106
CHEMCAD USER’S GUIDE...................................................................................................................107

Setting Up a Steady State Simulation – An Overview.............................................................................107
Step 1: Starting a New Job......................................................................................................108
Step 2: Selecting Engineering Units ........................................................................................108
Step 3: Creating a Flowsheet ..................................................................................................108
Step 4: Selecting Components ................................................................................................109
Step 5: Selecting Thermodynamic Options .............................................................................110
Step 6: Inputting Feed (and Cut) Stream Data ........................................................................111
Step 7: Specifying Unit Operations..........................................................................................111
Step 8: Running the Simulation ...............................................................................................112
Step 9: Reviewing the Results.................................................................................................112
Step 10: Producing Reports and PFD’s...................................................................................113
Coach .....................................................................................................................113
Getting Started .....................................................................................................................114
How to Start a New Job .....................................................................................................................116
Briefly .....................................................................................................................116
iii
Details .................................................................................................................... 116
How to Select Flowsheet Engineering Units........................................................................................... 117
Resetting Current Units to a Predefined Profile........................................................................ 118
Edit Current Engineering Units Profile...................................................................................... 119
Create a Default Engineering Units Profile............................................................................... 119
Create a User Engineering Units Profile .................................................................................. 120
Graphics Commands – An Overview ..................................................................................................... 120
Drawing Flowsheets in the Edit Flowsheet Mode..................................................................... 120
Graphics Features of the Plot Window..................................................................................... 121
Using the PFD Window ............................................................................................................ 121
The Edit Flowsheet Mode .................................................................................................................... 122
The Main Palette .................................................................................................................... 122
Sub-Palettes .................................................................................................................... 124
The Size and Shape of the Palette........................................................................................... 125
Hiding and Calling the Palette.................................................................................................. 125
Moving the Palettes.................................................................................................................. 126
Drawing With the Palette .................................................................................................................... 126
Drawing Lines .................................................................................................................... 126
Drawing Rectangles ................................................................................................................. 126
Drawing Ellipses .................................................................................................................... 127
Drawing Polylines .................................................................................................................... 127
Drawing Polygons .................................................................................................................... 127
Text .................................................................................................................... 128
How to Put Text on a Drawing................................................................................................................ 128
The Format Command .................................................................................................................... 128
Bring to Front .................................................................................................................... 129
Send to Back .................................................................................................................... 129
Fill Pattern .................................................................................................................... 130
Pen Style ....................................................................................................................130
Arrowheads .................................................................................................................... 130
Color .................................................................................................................... 130
Font .................................................................................................................... 131
Align .................................................................................................................... 131
Import Bitmap .................................................................................................................... 131
How to Rotate an Object Using the Palette ............................................................................................ 132
How to Move, Modify, Delete, or Flip Objects......................................................................................... 132
Moving a Single Object ............................................................................................................ 132
Moving Multiple Objects ........................................................................................................... 132
Panning the Flowsheet............................................................................................................. 133
Resizing ....................................................................................................................133
Deleting ....................................................................................................................133
Flipping an Object’s Y-Axis ...................................................................................................... 133
How to Copy to the Clipboard................................................................................................................. 133
Using the Metafile .................................................................................................................... 133
Using the Copy Command ....................................................................................................... 134
How to Generate a DXF File .................................................................................................................. 134
iv
How to Draw a Flowsheet .....................................................................................................................134
Step 1: Enter the Edit Flowsheet Mode ....................................................................................134
Step 2: Place Unitops on the Flowsheet...................................................................................136
Step 3: Connecting Unitops with Streams ................................................................................137
Step 4: Modifying and Adding to the Flowsheet .......................................................................138
How to Add Unitops to the Flowsheet.....................................................................................................138
Briefly .....................................................................................................................139
Details .....................................................................................................................139
Drawing Streams .....................................................................................................................140
Drawing Simple Streams (One or Less Direction Change).......................................................141
Drawing Complex Streams (Multiple Direction Changes).........................................................141
How to Select Components for the Component List ...............................................................................141
Calling the Component List Dialog Box ..................................................................................................142
Using the Component List Dialog Box ....................................................................................................142
Briefly .....................................................................................................................143
Details .....................................................................................................................143
How to Select K-Value Options ..............................................................................................................144
Briefly .....................................................................................................................145
Details .....................................................................................................................145
How to Select Enthalpy Options .............................................................................................................146
Briefly .....................................................................................................................146
Details .....................................................................................................................147
How to Define the Feed Streams............................................................................................................148
Briefly .....................................................................................................................148
Details .....................................................................................................................149
How to Specify Unit Operations ..............................................................................................................152
Calling a Unitop Dialog Box......................................................................................................152
Rules for Completing the Unitop Dialog Boxes.........................................................................152
Degrees of Freedom and Unitop Dialog Boxes ........................................................................152
How to Run Simulations in CHEMCAD Suite .........................................................................................153
Running Steady State Simulations ...........................................................................................153
How to Review Stream Compositions.....................................................................................................155
Selecting Streams ....................................................................................................................155
How to Set Flow Units for Results and Reports ......................................................................................156
How to View Stream Properties Using the Results Command ...............................................................157
Using the Properties Option Dialog Box ...................................................................................157
How to Plot .....................................................................................................................157
Plot Menu Options....................................................................................................................158
How to Create Reports .....................................................................................................................176
Calculate and Give Results ......................................................................................................177
Report Formats .....................................................................................................................177
Select Streams .....................................................................................................................178
Select Stream Properties..........................................................................................................180
Stream Flowrate/Composition ..................................................................................................181
Distillation Summaries ..............................................................................................................181
Heating Curves .....................................................................................................................182
v
Batch/Dynamic Results ............................................................................................................ 182
Miscellaneous .................................................................................................................... 183
End Report .................................................................................................................... 183
How to Create PFD’s .................................................................................................................... 184
Creating the Main PFD............................................................................................................. 184
Creating Secondary PFD’s....................................................................................................... 185
Opening and Editing Secondary PFD’s.................................................................................... 185
Adding a Stream Databox to the PFD .................................................................................................... 186
Step 1: Select the Streams to be Included in the Databox ....................................................... 187
Step 2: Complete the PFD Properties Options Dialog Box ...................................................... 187
Step 3: Complete the Databox Settings Dialog Box................................................................. 189
Step 4: Move and Stretch the Databox .................................................................................... 189
Adding a Unitop Databox to a PFD ........................................................................................................ 189
Step 1: Select the Unitops for Databox Generation.................................................................. 190
Adding a TP Box to a PFD .................................................................................................................... 191
Select the Options to be Displayed .......................................................................................... 192
Select Streams from Flowsheet ............................................................................................... 193
Move the TP Boxes as Desired................................................................................................ 193
Running a Dynamics Simulation............................................................................................................. 193
The Steps for Setting Up a Dynamic Flowsheet....................................................................... 193
Starting a New Job................................................................................................................... 194
Selecting Engineering Units ..................................................................................................... 194
Draw the Flowsheet ................................................................................................................. 194
Make Sure the Dynamics Mode is Turned On ......................................................................... 195
Select Components.................................................................................................................. 196
Select Thermodynamic Options ............................................................................................... 196
Specify Feed Streams and Stream Initial Conditions ............................................................... 196
Specifying UnitOps................................................................................................................... 196
Specifying Runtimes, Time Steps, and/or Stop Criteria ........................................................... 196
Running the Dynamic Simulation ............................................................................................. 197
Re-Running and Extending the Run......................................................................................... 200
How to Run a Sensitivity Analysis .......................................................................................................... 201
Completing the Independent Variable Dialog Box.................................................................... 203
Completing the Dependent Variable Dialog Box ...................................................................... 204
Using Optimization in CHEMCAD .......................................................................................................... 204
How to Build User Added Symbols and Icons ........................................................................................ 209
Symbol Builder Palette .................................................................................................................... 210
Procedure for Building and Saving Unitop Icons .................................................................................... 211
User Added Palette Names .................................................................................................................... 213
vi
CC-STEADY STATE VERSION 5.4
TABLE OF CONTENTS
Getting Started CHEMCAD Suite ...............................................................................................................1

How to Install CHEMCAD for Windows ......................................................................................................1
The CHEMCAD Package .............................................................................................................1
Basic Requirements .....................................................................................................................2
Installing CHEMCAD for Windows ...............................................................................................2
Licensing Issues .........................................................................................................................7
Reprogramming the Dongle .........................................................................................................7
Using This Manual with CHEMCAD............................................................................................................8
How to Use the Mouse .........................................................................................................................9
How to Use the Keyboard in CHEMCAD ....................................................................................................9
Using Dialog Boxes .......................................................................................................................10
Moving Around the Dialog Box ...................................................................................................10
Making Choice Box Selections ...................................................................................................10
Making List Box Selections.........................................................................................................10
Character Fields in Dialog Boxes ...............................................................................................11
Closing a Dialog Box ..................................................................................................................11
Exiting a Dialog Box Without Savings Its Contents ....................................................................11
Selecting Objects .......................................................................................................................11
Selecting Streams and UnitOps for Plotting, Viewing, and Sizing ..............................................11
Selecting More Than One Object at a Time ...............................................................................12
Using Word and WordPad Documents Created by CHEMCAD ...............................................................12
An Overview of the Most Important CHEMCAD Windows ........................................................................14
The Top Level Window...............................................................................................................14
The Simulation Flowsheet Window ............................................................................................15
The Plot Window .......................................................................................................................18
Using the Tool Bar Buttons.......................................................................................................................19
How to Print in CHEMCAD .......................................................................................................................21
How to Print Tabular Output .....................................................................................................................21
Briefly .......................................................................................................................21
Details .......................................................................................................................21
How to Print Graphical Outputs and Displays...........................................................................................22
Briefly .......................................................................................................................22
Details .......................................................................................................................22
File Management in CHEMCAD ...............................................................................................................23
The CHEMCAD File Types.........................................................................................................23
Where Files are Stored...............................................................................................................24
Importing Jobs .......................................................................................................................24
Exporting Jobs .......................................................................................................................25
Save as Case .......................................................................................................................25
Using Help .......................................................................................................................25
i
To Find a Topic in Help .............................................................................................................. 25
To Copy Information from a Help Topic ..................................................................................... 26
To Print a Help Topic ................................................................................................................. 26
To View a List of Topics You’ve Seen........................................................................................ 27
To Search for Words or Phrases................................................................................................27
To Customize the Search for Words or Phrases ........................................................................ 27
CC-STEADY STATE TUTORIAL............................................................................................................. 28

Introduction ...................................................................................................................... 28
How to Use the Mouse ...................................................................................................................... 29
Getting Started ...................................................................................................................... 30
Starting a New Job – The Simulation Window.......................................................................................... 32
Selecting Engineering Units ..................................................................................................................... 34
Drawing the Flowsheet ...................................................................................................................... 35
Putting Streams on the Flowsheet............................................................................................................ 42
Selecting Components ...................................................................................................................... 44
Selecting Thermodynamic Options........................................................................................................... 47
Defining the Feed Streams ...................................................................................................................... 49
Inputting Equipment Parameters .............................................................................................................. 50
Specifying the First Heat Exchanger .......................................................................................... 50
Specifying the Second Heat Exchanger..................................................................................... 51
Specifying the Flash Drum ......................................................................................................... 52
Specifying the Valve................................................................................................................... 52
Specifying the Stabilizer Tower .................................................................................................. 52
Running the Simulation ...................................................................................................................... 54
Reviewing the Results Interactively.......................................................................................................... 54
Checking the Cricondentherm Dewpoint.................................................................................... 54
Checking the Bottoms Stream Purity ......................................................................................... 57
Re-Running the Simulation ...................................................................................................................... 58
Producing a Report ...................................................................................................................... 59
Generating the Process Flow Diagram..................................................................................................... 63
Creating a Stream Databox........................................................................................................ 64
Placing Text on the PFD ............................................................................................................ 66
Summary ......................................................................................................................67
CC-BATCH TUTORIAL ...................................................................................................................... 68

Introduction ...................................................................................................................... 68
How to Use Mouse ...................................................................................................................... 69
ii
Getting Started .......................................................................................................................71
Starting A New Job – The Simulate Flowsheet Window ...........................................................................73
Selecting Engineering Units......................................................................................................................75
Drawing the Flowsheet .......................................................................................................................76
Putting Streams on the Flowsheet ............................................................................................................80
Selecting Components .......................................................................................................................82
Selecting Thermodynamic Options ...........................................................................................................85
Defining the Feed Streams .......................................................................................................................87
Inputting Equipment Parameters ..............................................................................................................87
Pot Charge Definition .................................................................................................................87
Batch Column Specifications......................................................................................................87
Operation Parameters Specification...........................................................................................87
Set Screen Information Specifications........................................................................................87
Copy Operation Step Specifications...........................................................................................88
Specifying the Pot Charge Composition and Condition ............................................................................88
Specifying the Column Configuration........................................................................................................90
Defining the Operating Steps....................................................................................................................91
Operating Step 1 .......................................................................................................................91
Operating Step 2 .......................................................................................................................95
Operating Step 3 .......................................................................................................................96
Operating Step 4 .......................................................................................................................98
Operating Step 5 .......................................................................................................................98
Runtime Information ...................................................................................................................99
Running the Simulation .....................................................................................................................100
Reviewing the Results Interactively ........................................................................................................102
Plotting the Results .....................................................................................................................102
Reviewing Batch Results .....................................................................................................................105
Generating a Full Report .....................................................................................................................105
Summary .....................................................................................................................106
CHEMCAD USER’S GUIDE...................................................................................................................107

Setting Up a Steady State Simulation – An Overview.............................................................................107
Step 1: Starting a New Job......................................................................................................108
Step 2: Selecting Engineering Units ........................................................................................108
Step 3: Creating a Flowsheet ..................................................................................................108
Step 4: Selecting Components ................................................................................................109
Step 5: Selecting Thermodynamic Options .............................................................................110
Step 6: Inputting Feed (and Cut) Stream Data ........................................................................111
Step 7: Specifying Unit Operations..........................................................................................111
Step 8: Running the Simulation ...............................................................................................112
Step 9: Reviewing the Results.................................................................................................112
Step 10: Producing Reports and PFD’s...................................................................................113
Coach .....................................................................................................................113
Getting Started .....................................................................................................................114
How to Start a New Job .....................................................................................................................116
Briefly .....................................................................................................................116
iii
Details .................................................................................................................... 116
How to Select Flowsheet Engineering Units........................................................................................... 117
Resetting Current Units to a Predefined Profile........................................................................ 118
Edit Current Engineering Units Profile...................................................................................... 119
Create a Default Engineering Units Profile............................................................................... 119
Create a User Engineering Units Profile .................................................................................. 120
Graphics Commands – An Overview ..................................................................................................... 120
Drawing Flowsheets in the Edit Flowsheet Mode..................................................................... 120
Graphics Features of the Plot Window..................................................................................... 121
Using the PFD Window ............................................................................................................ 121
The Edit Flowsheet Mode .................................................................................................................... 122
The Main Palette .................................................................................................................... 122
Sub-Palettes .................................................................................................................... 124
The Size and Shape of the Palette........................................................................................... 125
Hiding and Calling the Palette.................................................................................................. 125
Moving the Palettes.................................................................................................................. 126
Drawing With the Palette .................................................................................................................... 126
Drawing Lines .................................................................................................................... 126
Drawing Rectangles ................................................................................................................. 126
Drawing Ellipses .................................................................................................................... 127
Drawing Polylines .................................................................................................................... 127
Drawing Polygons .................................................................................................................... 127
Text .................................................................................................................... 128
How to Put Text on a Drawing................................................................................................................ 128
The Format Command .................................................................................................................... 128
Bring to Front .................................................................................................................... 129
Send to Back .................................................................................................................... 129
Fill Pattern .................................................................................................................... 130
Pen Style ....................................................................................................................130
Arrowheads .................................................................................................................... 130
Color .................................................................................................................... 130
Font .................................................................................................................... 131
Align .................................................................................................................... 131
Import Bitmap .................................................................................................................... 131
How to Rotate an Object Using the Palette ............................................................................................ 132
How to Move, Modify, Delete, or Flip Objects......................................................................................... 132
Moving a Single Object ............................................................................................................ 132
Moving Multiple Objects ........................................................................................................... 132
Panning the Flowsheet............................................................................................................. 133
Resizing ....................................................................................................................133
Deleting ....................................................................................................................133
Flipping an Object’s Y-Axis ...................................................................................................... 133
How to Copy to the Clipboard................................................................................................................. 133
Using the Metafile .................................................................................................................... 133
Using the Copy Command ....................................................................................................... 134
How to Generate a DXF File .................................................................................................................. 134
iv
How to Draw a Flowsheet .....................................................................................................................134
Step 1: Enter the Edit Flowsheet Mode ....................................................................................134
Step 2: Place Unitops on the Flowsheet...................................................................................136
Step 3: Connecting Unitops with Streams ................................................................................137
Step 4: Modifying and Adding to the Flowsheet .......................................................................138
How to Add Unitops to the Flowsheet.....................................................................................................138
Briefly .....................................................................................................................139
Details .....................................................................................................................139
Drawing Streams .....................................................................................................................140
Drawing Simple Streams (One or Less Direction Change).......................................................141
Drawing Complex Streams (Multiple Direction Changes).........................................................141
How to Select Components for the Component List ...............................................................................141
Calling the Component List Dialog Box ..................................................................................................142
Using the Component List Dialog Box ....................................................................................................142
Briefly .....................................................................................................................143
Details .....................................................................................................................143
How to Select K-Value Options ..............................................................................................................144
Briefly .....................................................................................................................145
Details .....................................................................................................................145
How to Select Enthalpy Options .............................................................................................................146
Briefly .....................................................................................................................146
Details .....................................................................................................................147
How to Define the Feed Streams............................................................................................................148
Briefly .....................................................................................................................148
Details .....................................................................................................................149
How to Specify Unit Operations ..............................................................................................................152
Calling a Unitop Dialog Box......................................................................................................152
Rules for Completing the Unitop Dialog Boxes.........................................................................152
Degrees of Freedom and Unitop Dialog Boxes ........................................................................152
How to Run Simulations in CHEMCAD Suite .........................................................................................153
Running Steady State Simulations ...........................................................................................153
How to Review Stream Compositions.....................................................................................................155
Selecting Streams ....................................................................................................................155
How to Set Flow Units for Results and Reports ......................................................................................156
How to View Stream Properties Using the Results Command ...............................................................157
Using the Properties Option Dialog Box ...................................................................................157
How to Plot .....................................................................................................................157
Plot Menu Options....................................................................................................................158
How to Create Reports .....................................................................................................................176
Calculate and Give Results ......................................................................................................177
Report Formats .....................................................................................................................177
Select Streams .....................................................................................................................178
Select Stream Properties..........................................................................................................180
Stream Flowrate/Composition ..................................................................................................181
Distillation Summaries ..............................................................................................................181
Heating Curves .....................................................................................................................182
v
Batch/Dynamic Results ............................................................................................................ 182
Miscellaneous .................................................................................................................... 183
End Report .................................................................................................................... 183
How to Create PFD’s .................................................................................................................... 184
Creating the Main PFD............................................................................................................. 184
Creating Secondary PFD’s....................................................................................................... 185
Opening and Editing Secondary PFD’s.................................................................................... 185
Adding a Stream Databox to the PFD .................................................................................................... 186
Step 1: Select the Streams to be Included in the Databox ....................................................... 187
Step 2: Complete the PFD Properties Options Dialog Box ...................................................... 187
Adding a Unitop Databox to a PFD ........................................................................................................ 189
Step 1: Select the Unitops for Databox Generation.................................................................. 190
Adding a TP Box to a PFD .................................................................................................................... 191
Select the Options to be Displayed .......................................................................................... 192
Select Streams from Flowsheet ............................................................................................... 193
Move the TP Boxes as Desired................................................................................................ 193
Running a Dynamics Simulation............................................................................................................. 193
The Steps for Setting Up a Dynamic Flowsheet....................................................................... 193
Starting a New Job................................................................................................................... 194
Selecting Engineering Units ..................................................................................................... 194
Draw the Flowsheet ................................................................................................................. 194
Make Sure the Dynamics Mode is Turned On ......................................................................... 195
Select Components.................................................................................................................. 196
Select Thermodynamic Options ............................................................................................... 196
Specify Feed Streams and Stream Initial Conditions ............................................................... 196
Specifying UnitOps................................................................................................................... 196
Specifying Runtimes, Time Steps, and/or Stop Criteria ........................................................... 196
Running the Dynamic Simulation ............................................................................................. 197
Re-Running and Extending the Run......................................................................................... 200
How to Run a Sensitivity Analysis .......................................................................................................... 201
Completing the Independent Variable Dialog Box.................................................................... 203
Completing the Dependent Variable Dialog Box ...................................................................... 204
Using Optimization in CHEMCAD .......................................................................................................... 204
How to Build User Added Symbols and Icons ........................................................................................ 209
Symbol Builder Palette .................................................................................................................... 210
Procedure for Building and Saving Unitop Icons .................................................................................... 211
User Added Palette Names .................................................................................................................... 213
vi
CHEMCAD Version 5.4 User’s Guide
Active Area
Title bar
Menu bar
Tool bar
Help line
The Menu Bar contains the commands for displaying menus that provide the user with access to
specific functions. These commands are:
File For printer page setup, opening jobs, and job management.
License For license configuration, dongle updates and special license authorization.
View For toggling the tool bar and the status bar on and off.
Help For using the on-line help system.
THE SIMULATE FLOWSHEET WINDOW…
The Simulate Flowsheet Window is where a user creates, specifies, runs, and reviews a process
flowsheet. It is, therefore, where users spend most of their time. When you enter the Simulate
Flowsheet Window by creating a new job, your screen will look something like this:
15
User’s Guide CHEMCAD Version 5.4
Title bar
Active Area
Menu bar
Tool bar
Palette
Help line
This screen is organized similar to the Top Level screen described earlier, however, the active area is
now "active", (available to draw flowsheets), and a graphics palette has been added.
When you open an existing job, your screen will look something like this:
Notice that in the latter case, not only is a flowsheet present but the graphics palette is not present. This
is because the Simulate Flowsheet Window has two modes: the graphics mode and the simulation
mode. When you start a new job or flowsheet, CHEMCAD automatically starts you in Edit Flowsheet
(graphics) mode, which is only for drawing/editing flowsheets. When you open an existing job,
CHEMCAD automatically puts you in simulation mode, which is for specifying and running flowsheet
simulations. The window organization for both modes is the same, but some of the available commands
are different.
16
The top line, called the Title Bar, now contains the CHEMCAD logo, the current version number, and the
current job name, as well as, the minimize, title, and close buttons which are always present on the left
side.
The Menu Bar follows the Title Bar as usual, but now there are fourteen commands in addition to the
Help command. These commands are:
File For file management and print control.
Edit For modifying various aspects of the flowsheet and its presentation.
Edit functions include Redraw, Undo, Redo, Cut, Copy, Paste,
Delete, Flip, and Rotate among others.
View For switching the toolbar, status bar, and palette on and off. Also
enables the user to make grid and palette settings.
Format For selecting engineering units and making graphics formatting
specifications
Run Simulation/ For switching between graphics and simulation mode.
Edit Flowsheet
ThermoPhysical For selecting components, making K-value, enthalpy and transport
property method selections, editing the databank, specifying solids
and editing BIPs.
Specifications For entering, editing, and manipulating stream and unit operations
input data. This may also be done by double clicking the stream or
UnitOp on the flowsheet directly.
Run For running the simulation and sensitivity studies, as well as for
defining numerical controls.
Results For viewing calculated results.
Plot For displaying calculated results graphically.
Output For preparing reports and Process Flow Diagrams (PFD’s).
Sizing For performing rating and sizing calculations for various types of
equipment.
Tools For performing various activities associated with simulation. These
include data regression, CO2 – solids and hydrates prediction,
TOD/COD calculations, and others.
Window For arranging windows and icons display.
Help For invoking the CHEMCAD Help and/or Coach system.
The Menu Bar is followed by the Tool Bar. The toolbar functions are explained in a later section of this
manual.
17
Below the Main Tool Bar is the Active Area. Notice that this area is accompanied by elevator bars for
scrolling the active area display up and down, and left and right.
If you are in Edit Flowsheet (graphics) mode, the Active Area will contain the Main Palette. The Main
Palette provides the primary tools for drawing the flowsheet. Its use is described in detail in later
sections of this Users Guide.
The bottom line of the current display is the Help line previously described.
THE PLOT WINDOW
CHEMCAD allows the user to create a wide range of plots. When a plot is created, CHEMCAD displays
it inside a Plot Window. The purpose of the Plot Window is to enable the user to embellish and/or edit
the plot before it is printed or filed. A Plot Window looks something like the window shown below.
Obviously the type and content of the plot varies with each situation, but the window is the same.
This window is similar to other graphics windows in CHEMCAD, and has the following commands
available:
File For printing, and opening and closing other jobs.
Edit Contains the Undo, Cut, Copy and Paste commands. Cut, copy and paste to the
clipboard.
View To toggle the Tool bar and Status bar on and off.
Graph To edit the plot display (text, color, pattern, etc.) and/or export the plot data to Excel.
Window For managing the various open windows.
Help To provide access to the graphics help system.
18
Each plot automatically contains a program generated Title and Legend. The title is located at the top
of the plot and the legend is located at the bottom. Each may be edited using the Chart Explorer.
Selecting the Edit option on the Graph Menu accesses the Chart Explorer.
USING THE TOOL BAR BUTTONS
A brief description of the function and operation of each toolbar button of the Simulate Flowsheet
Window follows the button graphic:
New Flowsheet button: Opens a window to begin a new flowsheet.
Open Flowsheet button: Opens an existing flowsheet within the existing working directory.
Save Flowsheet button: Saves the currently open flowsheet to the currently specified jobname.
Cut button: Removes selected portions of the flowsheet and copies them to the clipboard.
Copy button: Copies selected portions of the flowsheet to the clipboard.
Paste button: Pastes portions of a flowsheet or symbol from the clipboard.
Print button: Prints (or plots) the current display or output.
Zoom percentage button: Selects the percentage to be used when zooming in and out.
Zoom In button: Zooms in a specified percentage on the center of the flowsheet.
Zoom Out button: Zooms out a specified percentage from the center of the flowsheet.
Zoom to fit button: Zooms out to view the entire flowsheet.
Zoom in at a point button: Zooms in a specified percentage on a user specified point of the
flowsheet.
Zoom out at a point button: Zooms out a specified percentage on a user specified point of the
flowsheet.
Zoom rectangle button: Zooms in on an area of the flowsheet indicated by a user drawn
rectangle.
Pan overview button: Opens and closes the Pan Overview window which enables the user to
pan the entire flowsheet.
19
Graphics palettes button: Opens and closes the main palette and all open sub-palettes while
the user is in the in the edit flowsheet mode.
Simulation/Graphics button: Switches back and forth between the edit flowsheet mode and
the simulation mode.
Define components button: Clicking this button calls forth the Component Selection dialog
box. This dialog box may be used to add, insert, or delete components from the current
component list.
K-Value options button: Selecting this option takes you directly into the K-value Options
dialog box. From there the user may select the K-value models and options to be used in the
simulation.
Enthalpy options button: Selecting this option takes you directly into the Enthalpy Options
dialog box. From there the user may select the enthalpy models and options to be used in the
simulation.
Edit feed streams button: Clicking this button will take the user directly into the View or Edit
Streams dialog box with the feed streams automatically selected. There the user can specify
or edit the feed stream(s) compositions and thermodynamic properties, as well as, perform
quick flash calculations.
Run All button: Clicking the Run All button will cause the program to simulate the entire
flowsheet.
Set run time button: Enables the user to specify the “simulated time” and the integration time
steps for a dynamic simulation.
Reset to Initial state button: To restore the original time zero conditions for a dynamic
flowsheet.
Run dynamic simulation button: Start a dynamics simulation from the initial state (time zero).
Plot dynamic streams button: Plot results of a dynamics simulation for a specified stream.
Plot dynamic UnitOp button: Plot results of a dynamics simulation for a specified UnitOp.
View all stream compositions button: View the results of all streams in the flowsheet
(for a steady state simulation).
View all stream properties button: View the properties of all streams in the flowsheet
(for a steady state simulation).
Component list button: Displays a list of the components currently selected for this flowsheet.
20
HOW TO PRINT IN CHEMCAD
To print in CHEMCAD, the user must display the report, plot, PFD, or flowsheet that he or she wants a
hardcopy of, then call the Print dialog box. Once the print parameters are accepted in this dialog box,
the print will be executed.
It should be noted that CHEMCAD displays all tabular output in Wordpad (if it is generated using the
Results command) or in Word (if it is generated using the Output command). As a result, to print output
of this nature, you must execute the Print command from within the active Word or Wordpad window.
Only graphical results or presentations are printed from within an active CHEMCAD window. Obviously,
the Print and the Print Preview dialog boxes are the same in CHEMCAD as they are in Word and
Wordpad.
HOW TO PRINT TABULAR OUTPUT
BRIEFLY
1. Use the Results, Output, or Plot commands to produce a tabular report. Results output is
displayed in Wordpad; Output is displayed in Word; the tabular portion of Plot output is displayed in
Wordpad. CHEMCAD will leave the Word or Wordpad window active.
2. Click the Word or Wordpad Print button with the mouse.
3. The Print dialog box will appear. Check and edit the current print selections (if necessary) using
this dialog box. Then click [OK].
4. The report will print.
5. Close the Word or Wordpad window containing the report.
DETAILS
There are several ways to print in any Windows program. These are:
• Using the Print and Print Preview commands under the File menu.
• Using the Print button.
• Using the [CTRL + P] keys.
Method 1: Using the Print and Print Preview commands under the File menu.
The File menu contains the Print and Print Preview commands in its menu. To use
these commands follow the procedure given below.
Step 1: Use the Results, Output, or Plot commands to produce a report. Results
output is displayed in Wordpad; Output is displayed in Wordpad; the tabular
portion of Plot output is displayed in Wordpad. CHEMCAD will leave the
Word or Wordpad window active.
Step 2: Click the File menu.
21
Step 3: Select the Print option (from within Word or Wordpad) by clicking on it, or by
pressing the [P] key. The Print dialog box will appear.
Step 4: Review and edit the default selections as necessary. Then click [OK].
Step 5: After printing is complete, close the window containing the report.
The Print Preview command is selected in the same manner as the Print command.
The Print Preview command is used to preview the print job on the computer monitor
in a WYSIWYG (What You See Is What You Get) format.
Method 2: Using the Print button.
The Print button is a shortcut for selecting the Print command from the File menu.
Method 3: Using the [CTRL + P] keys.
[CTRL + P] works the same way as the Print button. The user presses the [CTRL] key and the [P] key
simultaneously.
HOW TO PRINT GRAPHICAL OUTPUTS AND DISPLAYS
Graphic output is printed using procedures very similar to those outlined above for tabular output. The
only difference is that the Print command is executed from within CHEMCAD itself.
BRIEFLY
1. Make sure that the window containing the graphical output or display that you want to print is active.
If you want to print the flowsheet, the Simulation Window should be active; if you want to print a
PFD, the PFD Window should be active; and if you want to print a plot, the Plot Window should be
active. (Note: When the Plot command is executed, it opens one or more plot windows and it
usually opens a Wordpad window containing a tabulation of the information plotted. CHEMCAD will
leave the Word or Wordpad window active.)
2. Click the CHEMCAD Print button with the mouse.
3. The Print dialog box will appear. Check and edit the current print selections (if necessary) using
this dialog box. Then click [OK].
4. The report will print.
DETAILS
There are several ways to print in any Windows program. These are:
• Using the Print and Print Preview commands under the File menu.
• Using the Print button.
• Using the [CTRL + P] keys.
22
Method 1: Using the Print and Print Preview commands under the File menu.
The File menu contains the Print and Print Preview commands in its menu. To use
these commands follow the procedure given below.
Step 1: Make sure that the window containing the graphical output or display that you
want to print is active. If you want to print the flowsheet, the Simulation
Window should be active; if you want to print a PFD, the PFD Window
should be active; and if you want to print a plot, the Plot Window should be
active. (Note: When the Plot command is executed, it opens one or more
plot windows and it usually opens a Wordpad window containing a tabulation
of the information plotted. CHEMCAD will leave the Word or Wordpad
window active.)
Step 2: Click the File command on the CHEMCAD menu bar.
Step 3: Select the Print option by clicking on it, or by pressing the [P] key. The Print
dialog box will appear.
Step 4: Review and edit the default selections as necessary. Then click [OK].
Step 5: After printing is complete, close the window containing the report.
Method 2: Using the Print button.
The Print button is a shortcut for selecting the Print command from the File menu.
Method 3: Using the [CTRL + P] keys.
[CTRL + P] works the same way as the Print button. The user presses the [CTRL]
key and the [P] key simultaneously.
FILE MANAGEMENT IN CHEMCAD
During the course of their work, CHEMCAD users may need to create, load, copy, delete and/or rename
various types of files associated with a particular job or project.
THE CHEMCAD FILE TYPES
CHEMCAD generates the following types of files:

• Job Files
• User Files (for user added components and icons)
• Output Files
• Transfer files (such as .DXF, .XLS, .DOC, .CSU, and delimited files)
CHEMCAD will read ASCII files containing certain kinds of information. These files include:
1. Engineering data – Examples include partial pressures, integral heats of solution, calorimetry data,
concentration data, etc. This data is for regression or for interpolation during the simulation.
23
2. Neutral file data – Neutral file data is physical properties data which is being imported into
CHEMCAD from some outside database. This is accomplished through use of a neutral file where
format is described in the on-line help manual.
These files must be stored in the subdirectory of the job for which they are being used.
WHERE FILES ARE STORED
CHEMCAD keeps all files in three kinds of directories. These are:

1. The CHEMCAD Directory – This is where all program files are kept. This includes all standard
program data files, such as our component library.
a) Pool databank directory stores pool data files.
2. CHEMCAD Work Directory – When the CHEMCAD Suite is installed, it will create a work directory
called CC5DATA, but users can create their own job directories if they like.
Job directories contain all of the subdirectories for the various flowsheets or jobs. They also
contain certain .UF files, which are common to all the various jobs.
3. Job Subdirectories – Data for each flowsheet or job is stored in a series of files as described
above. All jobfiles are for a specific flowsheet or job saved in a job subdirectory bearing the
jobname. These job subdirectories are located in one of the CHEMCAD job directories – normally
CC5DATA. For install, if a user is running from the job directory CC5DATA and creates the job
DISTILL1, then all files associated with DISTILL1 will be located in the subdirectory DISTILL1
which is located in the directory CC5DATA which is off the root directory.
IMPORTING JOBS
Importing jobs is the process of copying a job directory from some location (normally a floppy device) to
the working directory.
The procedure for importing jobs is:
1. Select the File command from the menu bar. The File menu will open.
2. Click on the Import job option of the File menu.
CHEMCAD will be expecting to import the job from drive A:, so it will look there first. If the job is on
drive A:, the Select Job for Import dialog box will appear with drive A: as the current directory.
If the job is not there, or if there is no floppy in drive A:, the program will issue an appropriate
message and ask if the user wants to Cancel or Retry.
Clicking Retry will cause the program to look to drive A: again.
Clicking Cancel will open the Select Job for Import dialog box with the Windows Desktop as the
current directory.
3. Identify the job to be imported by clicking through the directory tree until the file <Jobname>. CCX
is displayed in the dialog box window. Then double click on <Jobname>. CCX. The SaveAs
dialog box will open.
4. Identify the name and location you want for this job by:
24
(i) clicking through the directory tree until the destination directory is displayed in the Save in:
field of the SaveAs dialog box. The default working directory will already be entered in this
field, so no action may be required to complete this step.
(ii) typing the desired jobname in the File name: field of the SaveAs dialog box; then
(iii) clicking on the Save button.
All files associated with the imported job will be transferred to the specified location and directory.
EXPORTING JOBS
Exporting jobs is the process of copying a job directory from the default working directory to some other
location. Exporting is similar to the process importing jobs except that the direction (and therefore the
default locations) are different.
The procedure for exporting jobs is:
1. Select the File command from the menu bar. Click on the Export Job command on the File menu.
The Export Job dialog box will open.
2. Click the Find Job for copying button. The Select Job for Export dialog box will open. The
browser window opens to the current work directory (c:\cc5data by default).
3. Identify the job to be exported by scrolling through the browser window until the folder for the job is
found.
4. Double click on the folder for the job, and then double click on the index file <jobname>.ccx. The
Select Job dialog closes, and returns the user to the Export Job dialog.
5. Click the Locate Target Directory button. The Browse for Folder dialog box appears.
6. Select the location that the job is to be exported to using the Browse for Folder dialog box. When
the destination folder is highlighted, click [OK]. The job will be copied to that folder (directory)
under the same name.
SAVE AS CASE
The Save As Case command makes a copy of the current job and saves it under a new name in the
current job directory. This function enables the user to keep track of separate case studies of the same
basic job.
The Save As Case command is located on the File menu.
USING HELP
TO FIND A TOPIC IN HELP
1. Click the Contents tab to browse through topics by category.

Click the Index tab to see a list of index entries: either type the word you’re looking for or scroll
through the list.
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Click the Find tab to search for words or phrases that may be contained in a Help topic.
2. If your Help file doesn’t have a Contents tab, click the Contents button to see a list of topics.
Tip: For more information about the items on each tab, click ? at the top of the dialog
box, and then click the item.
To get Help in a dialog box…

1. Click on the field for which you want help, and then press the [F1] key.
2. To close the pop-up window, click inside it.
Tip: If you want to print or copy the information in a pop-up window, use the right
mouse button to click inside it, and then click Print topic.
Another way to get Help on an item on the screen is to use your right mouse
button to click the area you want help on, and then click the What’ This?
command.
TO COPY INFORMATION FROM A HELP TOPIC
1. In the Help topic window, click the Edit menu or the Options button, and then click Copy. You
can also use the right mouse button to click inside the topic or pop-up window.
2. In the document where you want the information to appear, click the place where you want to put
the information.
3. On the Edit menu, click Paste.
Tip: If you want to copy only part of a topic, select the part you want to copy before you
click the Copy command.
TO PRINT A HELP TOPIC
1. In the Help topic you want to print, click the Print button or the Option button, and then click Print
Topic. You can also use your right mouse button to click inside the Help window, and then click
Print Topic.
Tip: You can print a group of related topics by clicking a book in the Help Contents
and then click Print.
To print the Help in a pop-up window, use your right mouse button to click inside
the pop-up window, and then click Print Topic.
26
TO VIEW A LIST OF TOPICS YOU’VE SEEN
1. In the Help Topic window, click Options, and then click Display History window.
2. If your Help Topic does not have a Display History window command, you cannot view the
History window.
Tip: If your Help window has a Back button, you can click it to view topics you’ve seen
before.
SEARCH FOR WORDS OR PHRASES
1. In Help, click the Search tab to find words or phrases in the Help topics.
2. Type the word or phrase that you wish to find in the first field.
3. The second field displays additional words to help you narrow your search.
4. The third field displays the list of topics that were found in the search.
Tip: For Help on an item, click on the field containing that item and press the [F1] key.
If you decide you want different features, you can recreate the word list by clicking
Rebuild.
TO CUSTOMIZE THE SEARCH FOR WORDS OR PHRASES
1. In Help, click the Find tab, and then click the Search menu’s Options command.
2. Select the search options that you prefer to use.
3. If an option is unavailable, use the Search menu’s Rebuild command.
Note: The text of each topic found contains the word(s) you looked for, even if the word(s) are
not in the topic title.
Tip: If you want to look for more than one word, separate them with spaces in the first
text box.
When you look for hyphenated words, be sure to type the hyphen.
To set specific search criteria, click Options.
27
CC-STEADY STATE TUTORIAL

INTRODUCTION
CHEMCAD is a very easy program to learn, and the best way to master it is by using it. This tutorial
provides basic input skills for operating CC-STEADY STATE. The CHEMCAD input convention and
rules apply to CC-STEADY STATE. Since CC-STEADY STATE is a module of CHEMCAD, the names
will be used interchangeably in this tutorial. Here we provide a step-by-step description of how to solve
the condensate stabilizer problem given below. The input procedure is simple and straightforward. It is
designed to be intuitive for a chemical engineer familiar with the Windows environment. However, for
the sake of clarity and for those new to Windows, a review of some of the basic rules for using
CHEMCAD is given.
BASIC RULES – GENERAL
The following ten basic steps are used to run a flowsheet simulation in CHEMCAD.
• Starting a new job
• Selecting engineering units
• Creating a flowsheet
• Selecting components
• Selecting thermodynamics options
• Defining the feed streams
• Input equipment parameters
• Running the simulation
• Reviewing the results
• Generating hardcopy output
The steps do not have to be performed in this order nor do all of them have to be done for each
flowsheet. All should be considered for each problem.
There are a series of Help facilities available throughout the program. The bottom line of the screen
provides a one-sentence description of the current highlighted item. The Help command provides
access to the On-line Manual which contains comprehensive technical information. The [F1] key
provides context sensitive help (place the cursor in a specific field and press the [F1] key). The Coach
facility will provide instructions on how to perform selected tasks. Use of these help facilities will ease
your way through the program.
CHEMCAD is object oriented. Therefore, most input and editing can be done by double clicking or right
clicking the object of the operation, as well as by using the menu commands.
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All stream and unit operations specifications (input) are accomplished using dialog boxes. These dialog
boxes are context specific and employ some combination of character fields, combo boxes, choice
boxes and check boxes.
HOW TO USE THE MOUSE
The mouse is a very easy to use way to get the computer to do what you want. CHEMCAD, like many
Windows program, requires the use of a mouse, trackball, or similar pointing device with both a primary
and secondary button (i.e. a standard Microsoft 2-button mouse). The basic Mouse techniques are
summarized below:
Click To press and release the primary mouse button (normally the left
button).
Right-click To press and release the secondary mouse button (normally the right
button).
Double-click To press the primary button twice in rapid succession.
Drag To press and hold down the primary mouse button while moving the
mouse.
Point To move the mouse arrow until it touches the item of choice.
Right-click hold Point to a specific area, then click and hold the secondary mouse
button.
USING THE KEYBOARD
• The [TAB] key is used to move to the next field on a data entry dialog box.
• The [PgUp] and [PgDn] keys may be used to “page” or scroll through lists.
• Holding down the [SHIFT + TAB] will cause the program to move back or up one field.
• The [F1] key is used to call context specific help.
• The [F5] key is used to display the current job’s component list from within a dialog box.
• The [F6] key is used for engineering units conversion.
• The [F7] key calls a simple calculator.
THE TOOL BAR BUTTONS
The “Standard” way of executing commands in CHEMCAD is to click a command on the Menu Bar and
follow that command down through the subsequent menus until the desired function is reached. Thus, to
29
select components from the databank, one would first click the command ThermoPhysical on the
Simulation Menu Bar; click the option Component List from the ThermoPhysical Menu and finally
select components from the Component Selection dialog box.
There is a shorter way of reaching this and other frequently used functions. This is to use the
CHEMCAD Power buttons, which are located on the tool bar. This tool bar is toggled on and off using
the View/Toolbar command.
A DESCRIPTION OF THE PROBLEM
The problem to be solved in this tutorial is illustrated in Figure 1 below. It is a condensate stabilizer
plant. Gas enters the system with the feed conditions shown. It is our job to take this existing unit and
determine new operating conditions and any necessary modifications. The design requirements are as
follows:
1. The cricondentherm (highest possible) dewpoint of the product gas must be 20° F or less.
2. The stabilized condensate (Stream 9) must have maximum propane content of 1%.
Figure 1
Condensate Stabilizer
HX-1 HX-2 Valve Stabilizer
P drop 1 = 5 psi P drop = 5 psi P out = 125 psia 12 stages
P drop 2 = 5 psi T out = -5 F Feed stage =1
Vap. Frac. (1) = 1.0 Bottom draw = 30 lb-moles/hr
Column P drop = 5 psi
Feed:
T = 75. F
P = 200. psia
N2 = 100.19 lb-mol/hr 1% propane
C1 = 4505.48
C2 = 514.00
C3 = 214.00
iC4 = 19.20
nC4 = 18.18 Cricondentherm
iC5 = 26.40 dewpoint = 20 °F
nC5 = 14.00
nC6 = 14.00
GETTING STARTED
The first time you run CHEMCAD the Top Level Window will appear on your screen. Please maximize
this window (that is, zoom it to fill in the screen) by clicking the Maximize button in the upper right hand
30
corner of the CHEMCAD window. This will cause CHEMCAD to fill your screen and your display should
look something like this:
Close Button
Tile
Minimize Button
Tool Bar Menu Bar Title Bar
The top line is called the Title Bar. It contains the CHEMCAD logo and name on the left side, and the
WINDOWS minimize, tile, and close buttons on the right side.
The next line is called the Menu Bar. This bar contains the top-level commands for CHEMCAD. They
are:
File This command is used to define output formats, open jobs,
print, and obtain general information about CHEMCAD.
License This command is used to configure license, update dongles,
and authorize special licenses.
View This command enables the user to toggle the Tool bar and
Status bar on and off.
Help This function allows the user to call the on-line Help facility.
The third line (or bar) is called the Tool Bar. It contains the symbols to directly invoke short cuts to
various file functions that would otherwise be accessed through the menus.
The remainder of the window is inactive at this level.
The current window displays only the top-level of CHEMCAD. CHEMCAD also has other windows for
setting up and running a simulation, generating PFD’s, creating and editing plots, etc. In the course of
this tutorial, you will be introduced to these windows and their use.
31
STARTING A NEW JOB – THE SIMULATION WINDOW
Let’s start by opening a new job and giving it a job name. The File command is used for this. To open
the File menu, click on the word File on the menu bar.
Now choose the New Job option by clicking on it.
The following dialog box will open:
This dialog box is prompting you to enter a name and folder for the new job. Let’s use the name
TUTOR1. Please enter this name in the field labeled File Name. Then close the dialog box by clicking
the [Save] button. You will be taken into the main working window of CHEMCAD.
The major features of this window are labeled above as described below:
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Title Bar
Palette Tool Bar Menu Bar
Active Area
The top line, called the Title Bar, now contains the CHEMCAD logo and the current job name, as well
as, the minimize, title, and close buttons which are always present on the left side.
The Menu Bar follows the Title Bar and consists of fifteen commands. These commands are:
Edit For modifying various aspects of the flowsheet and its
presentation. Edit functions include Redraw, Undo, Redo,
Cut, Copy, Paste, Delete, Flip, and Rotate 90° among
others.
View For controlling various display and drawing options.
Format For selecting engineering units, setting graphics options,
and importing bit maps.
Run Simulation/Edit To switch back and forth between the Edit Flowsheet mode
Flowsheet and the Run Simulation mode.
ThermoPhysical For selecting components, K-Value method(s), and enthalpy
method(s) for the current job, as well as, viewing and editing
the CHEMCAD databanks; setting up distillation curves and
defining solids.
33
Specifications For entering, editing, and manipulating stream and unit

operations data. This may also be done by double clicking
the stream or UnitOp directly on the flowsheet.
Run For running the simulations, as well as for defining
numerical controls and parameters.
Results For reviewing calculated results.
Sizing For performing sizing and rating calculations for various
types of equipment.
Tools For performing various activities associated with simulation.
These include data regression, CO2 – solids and hydrates
prediction, TOD/COD calculations, and others.
Help For invoking the CHEMCAD help system or Coach.
The Menu Bar is followed by the Tool Bar. The toolbar contains “power buttons” or short cuts to
specific frequently used functions. These toolbar functions are explained in an earlier section of this
guide.
Below the Tool Bar is the Active Area. Notice that this area is accompanied by elevator bars for
scrolling the active area display up and down, and left and right. Because we have not yet drawn
our flowsheet, the Active Area is now blank except for the Main Palette.
The Main Palette provides access to the graphics functions and symbols that are necessary for the
creation of the flowsheet.
SELECTING ENGINEERING UNITS
To select engineering units for this flowsheet, select the Format command by clicking it with the mouse.
The following menu will appear:
34
Now select the Eng Units option by clicking on it with the mouse. The following dialog box will appear:
The ENGLISH units option is the default and is currently highlighted. You may change the engineering
units system by clicking any one of the four buttons English, Alt SI, SI, or Metric, or you can change any
unit individually by clicking on the individual item and then selecting from the list presented. For this
tutorial we will use English engineering units, therefore just exit the dialog box by clicking the Cancel
button.
DRAWING THE FLOWSHEET
To draw the flowsheet you will be working with the flowsheet palette, which looks like this:
35
Please note the following about the flowsheet palette:

• The first box re-invokes the arrow cursor when needed.
• The second box enables the user to rotate objects on the flowsheet.
• The next five boxes (reading horizontally) enable the user to draw the indicated primitive on the
flowsheet.
• Box number eight, the “ab” box, is used to put text on the drawing.
• Box number nine is for drawing process streams (streams must connect unit operations).
• The remaining boxes each represent one of the unit operations in the CHEMCAD library, or a
user added module.
• Pointing to a box with the cursor will cause a small descriptive label to appear which will
indicate what each box represents.
• Pointing to a box and clicking with the left button of the mouse will activate the corresponding
function.
• Pointing to a box and clicking with the right button of the mouse will cause a sub-palette of icon
options to be displayed. Right clicking again (on the same master palette box) will cause the
sub-palette to disappear also, selecting a UnitOp icon from the sub-palette and placing it on the
flowsheet will cause the subpalette to disappear.
• Multiple sub-palettes may be displayed simultaneously.
• The main palette may be switched on and off using the View/Main Palette command, by
clicking on the Run Simulation command, or by clicking the S/G Power button.
36
• The size and shape of the main palette can be controlled using the View\Palette Settings
commands.
• On the icon display, inlets are indicated by small blue squares and outlets by small red squares.
Our purpose now is to set up the flowsheet topology. Creating a flowsheet is the process of placing unit
operations icons on the screen, connecting them with streams, and then adding various graphical
objects to enhance the drawing. All of these things may be done using the palette.
We will start by placing unit operations icons on the flowsheet. By convention, CHEMCAD requires that
every stream come from a unit operation and go to a unit operation. Therefore, we must place a Feed
icon on the flowsheet to serve as the “source” unit for the feed stream. This is a good place to start by
pointing to the Feed box:
Feed
Please follow the procedure given below:

1. Right click the feed icon box. The Feed sub-palette will appear. Now right click the feed icon box
on the main palette again. The sub-palette will disappear. This is how you call and close UnitOp
icon sub-palettes.
2. Now left click on the feed icon (on the main palette). The palette will disappear and a small, square
box will appear on the screen. This is the cursor used to position and place UnitOp icons on the
flowsheet.
3. Move the cursor to a position which is approximately on the left center of the screen. Then left click
the mouse. The feed icon will appear on the flowsheet and the palette will reappear. Notice that
since we selected our feed icon from the main palette, the icon displayed is the same one displayed
on the main palette. To choose a different feed icon we would have had to select from the feed icon
sub-palette.
37
This completes the placement of the UnitOp Feed.

For purposes of instruction, let’s explore some of the options associated with the Feed icon.
a. To move the symbol:
• Place the mouse arrow on the icon.
• Hold down the left button on the mouse. The four windows object boxes will appear.
• With the left mouse button held down, drag the icon up about one-inch, then release the
left button of the mouse. The icon position has been changed.
b. It may be necessary to move the palette out of the way in order to have access to the icon. You
can do this by clicking and dragging on the red bar at the top of the palette.
c. To view the object editing options: place the mouse arrow on the icon (on the flowsheet, not on
the palette) and press the right button on the mouse.
d. To move or stretch an object: left click on the icon so that the four object boxes are displayed
around the icon. Then click and drag on one of these boxes. The icon will grow or shrink
according to the mouse movements.
Now let’s place the two heat exchangers on the flowsheet. Please follow the procedure given below:
1. Point to the heat exchanger tile and let the cursor stay there until the message label appears. Using
this label, make sure you are pointing to the heat exchanger box.
2. Right click the box. The heat exchanger icon sub-palette should appear.
3. Now point to the two sided heat exchanger icon as indicated below:
Two-sided heat
exchanger
4. Left click on this icon. The palettes will disappear and the small, square cursor will reappear.
5. Locate the cursor about one inch directly to the right of the feed icon. Then left click again. The
heat exchanger icon will be displayed on the flowsheet and the main palette (only) will reappear.
6. Now point to the heat exchanger tile again. This time we want a single sided heat exchanger such
as the one shown on the main palette. Therefore, we do not need to call the sub-palette again.
7. Left click on this icon. The palette will disappear and the small, square cursor will reappear.
38
8. Locate the cursor about one inch directly to the right of the first heat exchanger icon. Then left click
again. The heat exchanger icon will be displayed on the flowsheet and the palette will reappear.
Your flowsheet should now look similar to this:
For convenience, move the palette to one side by clicking and dragging on the brown bar at the top of
the palette. Now follow the procedure outlined above to place the flash tank and the valve unit
operations on the screen:
39
For the condensate stabilizer itself we want to use a distillation column module. You might notice from
the palette that there are multiple distillation modules available in CC-STEADY STATE. An explanation
of each of these options is given in the on-line Help manual. You can access this manual at any time by
clicking the Help command on the menu bar. For now however, let’s accept that the module we want to
use is the rigorous distillation model called Tower. This UnitOp is found on your palette as shown below:
Since we want to use a Tower icon that has a reboiler but no condenser we must use the sub-palette to
select the desired icon. Therefore, right click on the Tower icon box. The sub-palette will appear.
Select the Tower icon indicated below by left clicking on it.
Reboiled Tower w/o

Condenser
Now add it to the flowsheet:
40
Finally, we must put three Product icons on the flowsheet, one for each product stream. The Product
icon is located slightly to the right and down from the center of the palette as shown:
41
When you are finished, you screen should look similar to this:
PUTTING STREAMS ON THE FLOWSHEET
It’s now time to connect the UnitOps with streams. To do this, click the Streams icon box on the main
palette.
42
There are a few general rules to remember when we are drawing streams on the flowsheet:
1. Each stream goes from a source unit to a destination unit.
2. Each unit has inlet and outlet positions. These are established when the symbol is created. The
program always snaps streams to these positions. During the simulation, a process stream always
flows from an outlet position on a source unit to an inlet position on a destination unit, but when
drawing the flowsheet a stream may be drawn in any direction; that is; from an inlet position to an
outlet position as well as from an outlet position to an inlet position.
3. When starting a stream, the cursor will be a small cross. When the cursor gets near an inlet or
outlet position, it will convert to a black arrow. When this occurs you should left click the mouse to
start the stream if that is the starting position you desire.
4. When completing the stream to a unit, the cursor will remain as a black arrow. When the cursor is
near an inlet or outlet position, a label will appear indicating the location and number of the position.
5. Once the desired position has been located (as indicated by the appearance of the label), you
should left click the mouse to complete the stream.
6. While drawing a stream, the palette will disappear. It will reappear only when you left click
somewhere on the flowsheet which is not a UnitOp inlet or outlet point. You are not required to click
the stream (link) icon tile each time you begin a stream.
7. You can alternate between placing UnitOps on the screen and connecting them with streams as
long as the above rules are followed.
8. The first time you change directions of a stream, CHEMCAD will let you do so without any problem.
Every additional time you change directions, you must first press the left button on the mouse to
identify the longitude or latitude through which you want the stream to pass. Doing this will create
an anchor point to fix the longitude or latitude on the screen.
9. You may cancel the stream drawing action by double clicking the left button during the stream
drawing process.
With these rules in mind, let us now connect the UnitOps with streams.
Click the Streams icon box on the palette. The palette will disappear and the crosshairs cursor will
appear. Move the cursor close to the tip of the feed arrow. When the cursor switches to a black arrow,
press the left button on the mouse. Draw the stream over to the right with your mouse. When the label
for left-most inlet arrow on the first heat exchanger appears, press the left button on the mouse.
CHEMCAD will draw the stream directly to that point and will place a stream ID number on the flowsheet.
CHEMCAD issues ID numbers sequentially, so this ID will be Number 1. You may change it using the
EDIT STREAM menu (invoked by right clicking the stream) if you would like to do so.
Let’s draw the second stream. Move the cursor to the right-most point of the first heat exchanger. When
you are close enough to the unit outlet point, the cursor will switch over to the black arrow again. Press
the left button on the mouse. Draw the stream over to the inlet position on the second heat exchanger
and, when the label appears, press the left button on the mouse again. This should complete Stream 2.
Next, let’s draw the stream from the second heat exchanger to the flash tank. Locate the right most
outlet point on the Heat Exchanger unit. When the black arrow appears, click the left mouse button.
43
Now, draw the stream over to the flash tank until the first inlet label appears. Press the left button on the
mouse to complete Stream 3.
Let’s draw Stream 4 from the top of the flash tank. Move the cursor near the top of the flash tank until
the black arrow appears. Press the left button on the mouse. Now, draw the stream up about an inch
and over to the left until it is directly over the first heat exchanger, then try to draw the stream down. You
will notice you cannot do it; the entire line moves down with you. What we need to do is fix horizontal
latitude to which that line is pegged before we make our turn. To do this, select your horizontal elevation
for your cross-stream and press the left button on the mouse. Now, draw the steam down to the top of
the heat exchanger. When that inlet label appears, press the left button on the mouse.
Using this procedure, complete the rest of the streams until your flowsheet looks like this:
If you need to delete or reroute a stream, right click on the stream to call the Edit Stream menu. Use the
Delete and Re-draw commands as needed.
When all streams are satisfactorily drawn, click on a vacant spot on the flowsheet, and the palette will
reappear.
We are now finished drawing our flowsheet. To move on we need to activate the Simulation mode.
Therefore, at this time click on the Run Simulation command on the menu bar (or the S/G power button).
The palette will close, and the input functions will become available.
SELECTING COMPONENTS
Next let’s identify which components are to be used in this simulation. Selecting the ThermoPhysical
command does this. This may be done by pressing [ALT + L] or by clicking with the mouse. Do this now
please. The following menu will open up:
44
To choose components from the standard CHEMCAD databank, click the Component List option with
the mouse. The following Component Selection dialog box will appear. This dialog box is organized as
indicated below:
"Selected Components" area "Component Databank" area
Insert button
Add button
Clear button
Delete button
Next button
Copy Components Button Selection string field
"Selected Components" area: The current list of selected components will be displayed in this area.
"Component Databank" area: All components stored in the databank(s) are listed here. Components
are listed in order of their ID numbers. When this area is active, a blue highlight will identify one of
the components.
Insert button: This button is used to insert a component somewhere in the component list, rather than
appending to the end of the list.
Add button: Clicking on the Add button will add the currently highlighted component to the end of the
flowsheet component list. Components may also be selected by double clicking on them. The
selected component will appear in the list displayed in the Selected Components Area.
45
Clear button: The Clear button is used to delete the entire component list. When this button is clicked,
all of the components listed in the Selected Components Area will be erased.
Delete button: The Delete button is used to delete individual components from the component list. To
use this option, highlight the component in the Selected Components Area and click the Delete
button.
Selection string field: This field is used to locate a component in the databank. Once the desired
component has been located, it is added to the flowsheet component list by double clicking on it or
by highlighting it and then clicking on the Add button. The program locates components by
matching the string entered in this field. The string can be any alphanumeric combination. The
string will be matched to any part of an ID numbers, formula, or synonym (component name) listed
in the databank.
As you type in the string, the program automatically finds and highlights the closest match. As the
string changes, the highlighted component changes.
Next button: If the current match is not the component you are looking for, click the Next button to find
the next matching string.
Copy Components from another job: The Copy Components button is used to import the component
list from another CHEMCAD job. When this button is clicked, the user is prompted to browse for
the location of the CHEMCAD job from which the components will be imported. These components
are the added to the Selected Components Area.
To show how a component is selected, let’s select Nitrogen. First, click on the Selection String Field,
then type in the string "Nitrogen". As you build the string, the program will locate and highlight the
component nitrogen. To add it to the component list, double click on it or click on the Add button. The
component will appear in the Selected Components Area.
Nitrogen could just as easily been located by entering the string "N2" in the field. The same thing could
have been done with the string "46" which is the ID number for nitrogen. Strings, which comprise only
part of the word, number, or formula, can also be used. It is also possible to highlight the desired
component by clicking on it directly and then clicking the Add button.
Now select the remaining components in the component list. Remember, if the first search does not
locate the desired component, click the Next button to find the next matching string. Now find the
following components and add them to the component list:
2 Methane
3 Ethane
4 Propane
5 I-butane
6 N-butane
7 I-pentane
8 N-pentane
10 N-hexane
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The dialog box should now look like this:
Let’s now save our list by clicking the [OK] button. The ThermoWizard will appear.
SELECTING THERMODYNAMIC OPTIONS
After the user first selects components the ThermoWizard will appear. The ThermoWizard is a system
available in the CHEMCAD Suite to assist the user in making K-value and enthalpy choices.
The system works like this:

1. First, it looks at the component list and decides what general type of model is required, i.e.,
equation-of-state, activity model, etc.
2. Next, it looks at the temperature and pressure ranges input by the user and decides which equation
within a given category is best at the limits of those ranges.
3. If the method is an activity model, the program then looks at the BIP database to see which model
has the most data sets for the current problem. It then calculates the fractional completeness of the
BIP matrix. If that fraction is greater than the BIP threshold parameter, it uses the chosen activity
method; if not, it uses UNIFAC.
The K-Value Wizard is no replacement for engineering judgment. The Wizard makes uses an algorithm
based on general rules and may not always be correct. The suggested model may not be the ‘best’
model for the system.
Selecting thermodynamic options basically means selecting a model or method for calculating vapor-
liquid (or vapor-liquid-liquid) phase equilibrium (called the K-value option) and selecting a method or
model for calculating the heat balance (called the enthalpy option). You do this using the
ThermoPhysical command located on the menu bar. This is the same command you used to access
the Component List above. Please click this option now. The ThermoPhysical menu should appear
as before.
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CHEMCAD has a library of about 50 K-value models with a variety of options, and about twelve enthalpy
models. Making the proper selection from these libraries can sometimes be difficult. The issues
involved and the proper techniques for selection are described in the Thermodynamics section of the
on-line manual.
Because the issues involved in making thermodynamic selections and in using the Thermo Wizard are
beyond the scope of this tutorial, let’s assume we know that we want to use the Peng-Robinson method
for both the K-value and enthalpy calculations. In this case, we would proceed as given below.
First, we need to accept the default temperature/pressure values for the ThermoWizard,. The Wizard
will recommend using SRK, please accept this message box. Then let us now make our own selection in
the K-value Options dialog box. In the upper-left corner of this screen will be a combo box labeled
Global K-value Option, which is currently highlighted. Please open this window by clicking on it.
You will notice the presence of a Scroll Bar at the right of this list indicating that all of the available
options could not fit into this area. Therefore, the user may scroll through them using any of the methods
previously described in this tutorial. We would like to use the Peng-Robinson method. To make this
choice, please scroll up through list; point the arrow to the Peng-Robinson option; and click the left
button on the mouse. The box will close and Peng-Robinson will now be displayed in the field. Your
screen should look like this:
The other options on this screen are not important to us at this time. Therefore, let’s save our selection
by pointing and clicking the [OK] button in the lower right corner. This will return you to the Simulation
Menu Bar.
Now, let’s select our enthalpy model. Do this by again clicking the ThermoPhysical command, then
clicking the Enthalpy option. The Enthalpy Options dialog box will be displayed. You will notice on
this screen that the Peng-Robinson method has already been chosen. The program automatically
makes this the enthalpy model when you choose the Peng-Robinson K-value method. If this assumption
is erroneous, you may override it at any time. In our case, we would like to use the Peng-Robinson
model, so let’s point and click on the [OK] button in the lower right portion of the screen. This will close
the Enthalpy Options dialog box, saving the currently displayed options.
For the purpose of our tutorial, the thermodynamic selections are now complete.
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DEFINING THE FEED STREAMS
We are now in a position to define the feed streams. This can be done by using the Specifications
command on the menu bar or by double clicking directly on the stream we wish to specify. Double
clicking directly on the stream is obviously simpler, so let’s do that now. Double click stream 1. The Edit
Streams dialog box will appear like this:
Please note the following points about this dialog box.

• The first field, called Stream Name allows you to enter a stream label or name. This name may
be up to 16 alphanumeric characters.
Note: Entering and/or editing such steam labels can also be done a number of
other ways.
• The next four fields; temperature, pressure, vapor fraction, and enthalpy are the thermodynamic
properties of the stream. According to the Gibbs Phase Rule, once the composition is given,
specifying any two of the four thermodynamic properties of a mixture will define the other two.
Thus, defining the composition, temperature, and pressure uniquely defines the vapor fraction
and enthalpy as well (again this is for a mixture only). Alternately, defining the composition,
pressure, and enthalpy will uniquely define temperature and vapor fraction.
CHEMCAD, however, by convention, does not permit this much freedom. Since enthalpies are
calculated relative to a datum, the calculation of any given stream enthalpy is an involved
process which is prone to errors. For this reason, CHEMCAD does not permit you to enter
stream enthalpy. (There is one exception to this rule; when the total component flowrate of a
stream is zero, entering an enthalpy in a stream may serve as an alternative way of adding a
heat duty to a unit.) Therefore, to uniquely define any stream in CHEMCAD, the user must
define the composition of that stream, and any two of temperature, pressure, and vapor
fraction. This is for a mixture. For pure component, all three thermodynamic properties are
sometimes required.
49
• The fields Total Flow Units and Comp Units work together to provide the user with a variety of
ways to define stream compositions. If the Comp Units are set to mole, mass, or volume
fraction (which can be done globally or locally) then the Total Flow Units combo box will
become available. If Comp Units is set as a flow or amount option, then the total flowrate
becomes the sum of the component flowrates and the Total Flow Units combo box will not be
available for editing.
• If the Comp Units is set to an amount flow unit (as opposed to mole, mass, or volume fractions),
then as the component flowrate values are entered, they are automatically summed and the
current sum is displayed in the field labeled Total Flow.
• In the upper left hand corner of the dialog box is the Flash button. Clicking this button at
anytime will cause the program to perform a flash calculation using the currently specified
composition and thermodynamic properties. This allows quick flash calculations to be made
without exiting the dialog box.
• Fractions that do not sum to 1.0 are automatically normalized upon flashing or exiting the dialog
box.
Now, let’s enter the data. Let’s start with temperature. Please move to the temperature field by clicking
on it.
Once the highlight is on the proper field, type 75 [down arrow]. When you press the [down arrow] key,
the highlight will move down to the pressure field. Please enter 200 in this field.
Next, let’s move down to the Nitrogen field. Please move the cursor down until it points to the field to
the right of Nitrogen, and click the left button on the mouse. Please enter 100.19 in this field.
In a similar fashion, please enter the following numbers in their corresponding fields:
Methane 4505.48
Ethane 514
Propane 214
I-butane 19.2
N-butane 18.18
I-pentane 26.4
N-pentane 14
N-hexane 14
Save this stream information by pointing to the [OK] button in the upper-left corner of the dialog box. We
are now ready to input the equipment parameters.
INPUTTING EQUIPMENT PARAMETERS
Specifying the first heat exchanger…

In a fashion similar to streams, equipment parameters may be input using either the Specifications
command on the menu bar or by double clicking directly on the UnitOp we wish to specify. Again, the
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latter is easier, therefore, please point and double click on the first heat exchanger now. An equipment-
specific input dialog box will appear:
Data entry screens can be more than one page long. The buttons called Specifications, Misc. Settings,
and Cost Estimations indicate the pages for this dialog box. You may browse through them by clicking
on the tab.
NOW, LET’S FILL IN THE SCREEN
Pressure drop for both sides of the exchanger is 5 psi; therefore, click on the "Stream 1" pressure drop
field and press the 5 key, then click on the other pressure drop field which is labeled Stream 4. Likewise,
enter 5 in this field.
We need to specify the first stream outlet to be at its dewpoint. We do this by specifying an outlet vapor
fraction of 1. Therefore, move to the Vapor Fraction stream 2 field either by tabbing down to it or by
clicking on it. Then enter 1.
This completes the input for this unit. We now need to save this information and close the dialog box.
You do this by clicking on the [OK] button.
Specifying the second heat exchanger…
We can now select the next unit for data input. Move the cursor to the second heat exchanger and
double click. The menu for a single-sided heat exchanger will appear.
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The outlet temperature from this heat exchanger will determine how much of the liquid is removed in the
flash drum. This, in turn, will determine the cricondentherm dewpoint of the product gas. Therefore, this
specification is one of the key parameters of our design. As a first attempt, let’s estimate an outlet
temperature of -5º F. Therefore, please enter 5 in the Pressure Drop field and a –5 in the Temperature
of Stream 3 field. Point and click on the [OK] button to save the data and close the dialog box.
Specifying the flash drum…
In our example, the flash drum is a vapor liquid separator and requires no specification. Therefore, we
do not need to enter any input for this unit.
Specifying the valve…
Let’s enter the outlet pressure for the valve. Please move the cursor to the valve and double click. The
Valve dialog box will appear. Since our outlet pressure for this unit is 125 psia, please enter 125 in the
Pressure Out field, then point and click on the [OK] button. This completes the input for the valve unit.
Specifying the stabilizer tower…
Now double click the tower unit. The TOWR Distillation Column dialog box will appear. There are five
pages to this screen as indicated by the tabs.
On the first page, we need to enter the top pressure, which is 125 psia; the column pressure drop, which
is 5 psi; the number of stages, which is 12, and the feed stage location, which is stage number 1.
Therefore, please complete your screen as shown below:
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Let’s continue our data input on the next page. Please click on the Specifications tab. We make our
specifications for the column on this screen. We have no condenser or side streams on this column so
we will only be making specifications for the reboiler.
First, we need to specify our reboiler mode. In order to determine what our options are, please point the
arrow to the field below the label Select Reboiler Mode and click the left button on the mouse. A list
should open displaying the available options.
We need to specify the bottom flowrate for this unit, which is Mode No. 4. Therefore, please point the
cursor to 4 Bottom mole flowrate and click the left button on the mouse. The list will close and the field
should now read 4 Bottom mole flowrate.
Now we need to specify the numeric value of that flowrate. This is done in the field immediately to the
right, which opens after we make our mode selection. Please point the arrow to that field, and click the
left button on the mouse. This field should be highlighted and we can enter a value of 30.
Now, let’s move to the next page of this dialogue box by clicking the Convergence tab. As you can see
from the screen, all of the entries on this page are optional. However, for the purpose of demonstration,
let’s enter an estimate of 50º F for the top temperature and 150º F for the bottom temperature. Please
point and click on the T top field and enter a value of 50 in this field. Now move to the field labeled T
bottom immediately below. Enter a value of 150 in this field.
Now we have completed the data input for the tower unit. Let’s save this data by pointing and clicking on
the [OK] button. When you do this, you will get a warning message saying you have not entered an
estimate for the distillate rate. The program will ask you if you want to ignore this warning. Warning
messages are for your information and can normally be ignored; therefore, please click [YES] now. This
will return you to the Simulation Window. All of the data entry for the flowsheet is now complete.
53
RUNNING THE SIMULATION
To run the simulation, point and click on the RUN command on the menu bar. This will cause the RUN
Menu to open up like this:
We want to run a steady state analysis, so select the Run All option.
The program will first recheck the data and list any errors and/or warnings on the screen. In this case,
we should have no errors, although we will have warnings saying we have not given certain estimates.
We can ignore these warnings and proceed by clicking the [YES] button. The calculation will then
proceed.
Upon finishing, the CC5 Message Box will appear with the message “Recycle calculation has
converged”. To close this dialog box and clear the screen, you must click on the [OK] button.
REVIEWING THE RESULTS INTERACTIVELY
Now that the simulation is complete, we will want to review the results before printing a hardcopy. We
do this using the Results and Plot commands on the menu bar. With these commands, let’s check
whether we have met our design criteria.
Checking the cricondentherm dewpoint…
If we have chosen the proper outlet temperature for heat exchanger number 2, the cricondentherm
dewpoint for the product gas stream (Stream 5) will be 20º F or less. The cricondentherm dewpoint, you
will remember, is the highest dewpoint temperature a mixture will ever see at any pressure. The
simplest way for us to identify the highest dewpoint temperature of the product gas is to plot all of the
dewpoint temperatures of the product gas, i.e., to plot a phase envelope. Let’s do that now.
To plot anything inside CHEMCAD, we must start with the Plot command on the menu bar. Please
select this option by clicking on it. When you do this, the PLOT MENU will appear. On this menu, you
will see a list of the general categories of plots available within CHEMCAD. Please select Envelopes by
clicking on it.
54
The Select streams dialog box will appear. Move the cursor to stream 5 (the product gas stream
leaving the bottom of heat exchanger number 1) and click it once. The number 5 will appear in the
dialog box field. Now click [OK] to close the streams selection process. The Phase Envelope Options
No entries on this screen are required since we only need to look at the dew point line. However, to
make the plot more interesting, let’s display the 0.25 and the 0.5 vapor fraction lines in addition to the
normal phase envelope boundaries. Therefore, complete the dialog box as shown:
Now click the [OK] button to confirm these entries.
55
CHEMCAD will perform the required flash calculations necessary to generate the phase envelope as
specified above. Phase envelope results are produced in two formats:
1. A numerical tabulation (table) of the temperature, pressure, vapor fraction, vapor compressibility
factor, and the liquid compressibility factor.
2. A plot of temperature and pressure for each vapor fraction line requested.
The former is displayed in a WordPad Window; the latter in a Plot Window.
Since we are not going to use the tabulated results, please close the WordPad Window now. Your
screen will then look like this:
You are now in a plot window, and your available commands have changed. Actually, this window can
be thought of as a plot edit window because it is the same for every plot. It has the following commands:
File This command is for file management and print control as it is
in every CHEMCAD window.
Edit Contains the undo, cut, copy and paste commands.
View Controls the Toolbar and Status Bar display status.
Graph Provides access to zoom, edit and plot data transfer facilities.
Window For arranging windows and icons.
Help Provides access to the on-line help facility.
At this point, let’s make note of a few important items regarding CHEMCAD plots.
1. To zoom in on a certain section of the plot, point to one corner of the area that you want to zoom in
on, then click-and-drag (i.e., hold down the left mouse button while you are moving the cursor) to the
opposite corner of that area. When you release the mouse button, the program will zoom in on the
56
boxed in area. To restore the original size, click on the Graph command (on the menu bar); then
click on the Zoom Out command.
2. The plot title text (in this case, Phase Envelope for Stream 5) can be edited using the Graph/Edit
titles command.
3. The color, size, layout and various other aspects of the plot presentation can be edited using the
Chart Explorer function.
4. A hardcopy of this plot can be obtained by clicking the Print button.
Let’s use some of these features to see how they work. First, remembering that we are trying to
determine if the cricondentherm dewpoint of Stream 5 is 20º F or less, let’s zoom in on the graph around
the right most area of the curve.
a. Point the cursor to a point around the 1000 psia, 0 F coordinate on the graph.
b. Now, push down the left button of the mouse and hold it down while you drag the cursor to the
approximate location of the 400 psia, 30 F coordinate.
c. Release the left button. The program will zoom in on the selected area, and you screen should
From this, we can see the highest dewpoint of this mixture is a little less that 20º F. Therefore, the
cricondentherm dewpoint of this mixture is indeed at or less than our product gas specification.
Our plot is now finished. To print the display, click the Print button.
This finishes our plot exercise. Please return to the main window by closing the current window.
Therefore, please click the close button ( ) on the right hand side of the second bar. This will return you
to the main CHEMCAD window.
Checking the bottoms stream purity…
Our second specification requires that the percent of propane in Stream 9 is to be 1%. We can check
and see if we have achieved this specification by using the Results command. Please point and click on
the Results command or press [ALT + U] now. When you do this, the Results menu will appear.
57
We want to check stream compositions, and we want to do it in mole percent. Therefore, we must first
set our flow units. Please point and click on the Set Flow Units option now. The View Flow Rate Units
dialog box will appear. Please scroll down to and point and click on the option, which says Mole %.
Then click [OK]. You will be returned to the Main CHEMCAD Window.
Now click Results again. On the Results Menu, highlight Stream Compositions. On the STREAM
COMPOSITIONS MENU, which appears, click on Select Streams. The Select Streams dialog box will
appear. As before, use the mouse to point to stream 9 and click once. Now click [OK]. The following
display will appear:
We can see from this display that propane is greater than the 1% specification. This means our design
is too conservative. To correct this, let’s go back and re-specify the column to produce precisely 1%
propane in the bottom.
Please click the close button once.
RE-RUNNING THE SIMULATION
Let’s re-run the stabilizer specifying that we want 1% propane in the bottom. To do this, please double
click on the Tower UnitOp.
The TOWR Distillation Column data entry dialog box for the stabilizer should reappear.
Now, let’s click on the Specifications page of the dialog box. We want to change our specification from
Bottom mole flowrate to a purity specification. Therefore, we must start by changing the mode of the
specification. To do this, please point and click on the field below the Select reboiler mode option and
select Mode 6. This field should now read 6 Bottom component mole fraction. To complete our
specifications, we must identify what that purity is and for which component it is being specified. In the
58
Specification field to the right, we want to enter .01 instead of the present 30. Please do this now. Next,
we must identify the component for which we are making a purity specification. To do this, click on the
component field. A list of all of the components in the component list will open. Click on propane. The
list will close.
Please click on the third page of the screen. Since we have run this condensate stabilizer before, we
want to instruct the program to pick up where it left off at the end of the last simulation. We do this by
making the proper selection in the field labeled Initial flag under Convergence parameters. Please click
on this option. A list will open displaying the available options. The option we want is option number
one, Reload column profile.
We have now made all the changes required to rerun the condensate stabilizer. Let’s save them by
pointing and clicking on the [OK] button.
Please point and click on the Run option on the menu bar. This will cause the Run Menu to reappear.
Please note at this point that since the only unit affected by our changes is the condensate stabilizer
itself, it is not necessary to rerun the entire flowsheet. Therefore, let’s only rerun Unit 5, the condensate
stabilizer. We do this by pointing and clicking on the Run selected Units option. Please do this now.
When we opened the Tower dialog box, we “selected” the Tower UnitOp (UnitOp No. 5). When we
closed that dialog box, UnitOp No. 5 remained selected even though its dialog box was closed.
Therefore, when we told the program to “Run selected units”, it immediately ran UnitOp No. 5 because
it was “selected”. Selected objects are indicated by the four corner boxes which surround them.
When the calculation is finished, the message “Calc Unit 5 TOWR” will appear to the left on the bottom
line of the CHEMCAD window. This should happen almost immediately since the stabilizer runs very
fast.
We now want to insure that we have 1% propane in the bottom stream. We will again do this with the
Results command. Please point and click on the Results command on the menu bar. This will cause
the Results Menu to appear.
Now, highlight the Stream Compositions option and display Stream 9 using the following steps:
1. Point and click on the Select Streams option.
2. Move the cursor to Stream 9, then press the left mouse button.
3. Click [OK].
Stream 9 should now be displayed in a WordPad Window. We can see that propane is now 1%, as
desired.
Now click the WordPad close box to close the stream composition display.
PRODUCING A REPORT
To produce a hardcopy output of any kind, use the Output option on the menu bar. Click Output or
press [ALT + O]. The OUTPUT MENU will appear, and you will have the following options:
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Report For generating tabular hardcopy outputs.

Main PFD For producing and editing the primary (first) process flow diagram.
New PFD For producing additional process flow diagrams.
Open PFD For editing process flow diagrams other than the main PFD.
Let’s choose the Report option by pressing the [R] key. This will cause the Report Menu to appear.
For the purpose of this demonstration, let’s assume we want to print out the following information:
1. For Streams 1, 5, 8 and 9, let’s print the stream composition in mass flowrates and mole fractions,
as well as the default stream properties.
2. The equipment summaries for every piece of equipment in the flowsheet.
3. Tower profiles for the condensate stabilizer.
We will begin with the first item above. We must first specify which streams we want to print out. To do
this, use the Select Streams option on the Report Menu. Please point and click on this option now.
The Select Streams dialog box will appear and will permit you to identify the desired streams either with
the use of the mouse, or by entering the stream ID numbers in the boxes provided. Let’s type in the
desired stream numbers this time. Deselect the check box next to the label Print ALL streams?
1. Deselect the check box next to the field labeled Select from flowsheet?
2. Now we need to identify streams 1, 5, 8, and 9 as the selected streams. First, click on the stream ID
box in the upper left-hand corner under the label Enter the stream ID’s.
3. Type the number 1 into the field.
4. Now, click on another field and type the number 5. It does not matter which box you select. Any
box will do, even if it is not contiguous to the first box. Also note that the TAB key may be used to
move from one field to another.
5. Select boxes for the other streams, and enter the numbers 8 and 9
6. To close the Select Streams dialog box, click on the [OK] button.
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We should now be back on the Report Menu.

Let’s select which pieces of equipment or unit operations we want to include in our output report. To do
this, select the Select Unit Operations option on the menu. Please do this now. The Select Unit
Operations data dialog box will appear. As you can see, this dialog box is very similar to the Select
Streams dialog box, which we encountered earlier. In the default condition, all unit operations are
output. If the user chooses to override this default, he/she may do so by either using the keyboard or by
clicking on the Select from flowsheet graphics option on the screen. In our case, we are going to print
all the unit operations. Since this is the default, we will make no changes. Please point and click on
[OK].
Now, let’s select stream properties. Please select the Stream Properties option on the Report Menu.
The Property Options dialog box will appear. Please note this dialog box has two pages. You will also
notice this is an on/off selection screen. Whichever options have a checkmark in the box next to them
will be printed. Whichever options do not have a checkmark in the box next to them will not be printed.
The user may turn these options on/off by pointing and clicking with the arrow. For the purpose of this
demonstration, we will use the default settings for stream properties output. Therefore, please exit this
menu by pointing and clicking on [CANCEL] in the bottom-right portion of the screen. This will return
you to the Report Menu.
Our next step will be to select the flow units for the stream compositions print out. To do this, we use the
Stream Flowrate/Composition option on the Report Menu. Please select this option now. Your
screen should look like this:
You will notice that in the default condition the stream compositions will be printed out in units of molar
flowrate. For Tutor1, we do not want mole flowrates; we want mass flowrates and mole fractions.
Therefore, we first need to turn the Mole flow rate off. You can do this by pointing and clicking on the
box to the left of the label. This box currently contains a checkmark indicating that, at this time, mole
flowrates is an active selection. Please point and click this box now.
Now, let’s turn the mass flowrate option on. Please point and click on the Mass flowrate box now.
Finally, let’s turn the Mole Fractions option on by pointing and clicking on that option. Your screen
should look like this:
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Please save these entries by pointing and clicking on [OK] in the bottom-right corner of the dialog box.
This will return you to the Report Menu.
For our final selection, we are going to specify which information is going to be printed for the
condensate stabilizer distillation column. To do this, please select the Distillation Summaries option on
the menu. The Distillation Options dialog box will appear and will permit you to do the following things:
1. Tray profile – Print a tabular summary of the tray profiles for the column, i.e., for each stage the
program will print the temperature, pressure, vapor flowrate, liquid flowrate, and any feeds and
products going to or from the stage.
2. Tray properties – A tabular summary of the transport properties of the vapor and the liquid on each
stage of the column.
3. Tray sizing – Results of tray sizing calculations for each stage of the column. The user may select
from valve, sieve, or bubble cap trays.
4. Packed column sizing – Packed column sizing and pressure drop calculation results.
5. Tray compositions – Tray compositions may be printed in mole or mass flowrates as well as mole
or mass fractions. Only one may be selected.
We are going to print only the tray profiles described in Item 1 above. As you can see from the
checkmark on the dialog box, this is the default option. Therefore, please click [OK] to return to the
Report Menu.
We are now ready to generate our report. Please point and click on the option which says Calculate
and Give Results. When you do this, the report will be displayed in a Word window. It will be formatted
exactly as it would on paper.
All WORD commands are now available for editing, saving and printing.
Once we are finished with the report, close the Word window by clicking the close button. The Report
Menu will reappear. You can now generate more reports if you like. In our case, we want to close the
Report Menu by clicking End Report. You will be returned to the main Simulation window.
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GENERATING THE PROCESS FLOW DIAGRAM
Another way to obtain a hardcopy output is to create a process flow diagram (PFD). Select the Main
PFD option on the Output Menu.
The program will go into “PFD mode”, which means it will open up certain commands and features that
up to now have been unavailable. These are:
Add Stream Box – The Add Stream Box command is used to create stream data boxes.
Stream data boxes can be used to display the heat and material balance and stream properties.
As many stream data boxes as desired can be placed on a PFD. This command is located on
the Format menu.
Add UnitOp Box - The Add UnitOp Box command is used to create unit operation data
boxes. Unit operation data boxes can be used to display the input and/or output of UnitOps on
the flowsheet. As many UnitOp data boxes as desired can be placed on a PFD. This
command is located on the Format menu.
Add TP Box – The Add TP Box command is used to display the temperature, pressure, and/or
flowrate of a stream in small boxes attached to the relevant stream. This command is located
on the Format Menu.
Refresh Data Boxes – The Refresh Data Boxes command is used to update the stream and
UnitOp data boxes after a new run has been made. It is located on the View menu.
The PFD palette – The PFD palette is a small palette which contains only those graphics
functions which are relevant to creating a PFD. They are the select, rotate, rectangle, ellipse,
line, multiline, text, and Job box functions. These are described below and in the “Drawing
with the Palette” and “How to put text on a drawing” sections of this User’s Guide.
Other commands not consistent with the creation of PFD will “gray out” or become unavailable until we
switch back into simulation mode.
The process of creating PFD’s consist of the following activities:
1. Creating and placing Stream Databoxes on the drawing. Stream databoxes are framed tabulations
of the heat and material balance and stream properties. The content and style of these databoxes
is within the user’s control.
2. Creating and placing Unit Operation Databoxes on the drawing. Unit Operations databoxes are
framed tabulations of selected input and output values for each unit operation on the flowsheet.
Again, the style but not the content of these databoxes is within the user’s control.
3. Adding text to the drawing. Using the text facility on the PFD palette, titles, notes, and various
other text can be placed on the PFD.
4. Placing symbols in the PFD. The user can create and store symbols, such as company logos, in a
symbols library for later retrieval and placement on CHEMCAD drawings.
Drawing primitive (i.e., simple) objects. A variety of 2D objects are available to the user for freehand
object creation.
To see how these work, let’s draw the PFD.
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In order to have adequate space to place additional information on the PFD, the first thing we need to do
is reduce the size of the flowsheet. Please click on the Zoom Out option located on the tool bar.
Zoom Out
The flowsheet will shrink in the middle of the screen.

Creating a stream databox…
Now, let’s place the heat and material balance for the flowsheet on the screen. This information is
contained in a Stream Databox. A stream databox is created using the following process.
1. Click the Format command on the menu bar. The Format Menu will appear.
2. Click the Add Stream Box option on the Format Menu. The Select Streams dialog box will
appear.
Normally this dialog box would be used to list the streams which are to be included in the streams
databox. In our case however we will include all the streams in the databox, so we don’t have to list the
streams. The default is to include all streams. Therefore, click the [OK] button to close the dialog box.
The PFD Property Options dialog box will open.
3. The PFD Property Options dialog box looks like this:
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This dialog box is used to select which items (for each stream) are to be included in the databox.
Items are selected by clicking the small box next to them. A checkmark indicates that the item will
be included. An empty box indicates that the box will not be included in the databox.
For the purposes of this demonstration, let’s accept the default settings. Therefore, please click the
[OK] button to close this dialog box and save its’ current settings.
4. You will now see the Data Box Settings dialog box. This dialog box looks like this:
Obviously this dialog box is used to make format settings for the databox. For simplicity’s sake let’s
accept the default settings. Therefore, please click the [OK] button now. The stream databox will
appear in the upper left-hand corner of the PFD.
5. Now let’s move the databox so that it fits along the bottom of our PFD. To do this, move the cursor
until it is over the databox. Then, while holding down the left button, move the mouse around until
the databox is in the bottom center of the PFD.
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6. Now let’s resize the databox. Point the cursor to one of the small, black squares at the corners or
the databox. Then, while holding down the left mouse button, roll the mouse around. As you do so
the databox will change size. Move the mouse until the databox is the correct size, and then
release the mouse.
Our stream databox has been successfully completed. You can put as many stream databoxes on a
PFD as you desire. Thus one databox might contain the heat and material balance, while another
contains the stream transport properties. Alternately, one databox might contain stream one through
twenty, while another contains streams thirty through fifty. The system is extremely flexible.
UnitOp databoxes can be created using the same process outlined above. These databoxes can
contain input and/or output information for any selected UnitOp on the flowsheet.
Placing text on the PFD…
Text and other symbols and objects can be put on the PFD also using the PFD palette. The PFD palette
will appear automatically when you enter PFD mode. It’s functions are as shown below:
Draw circles and ellipses Draw single line segments

Draw rectangles Draw multi-lines
Rotate objects Draw polygons

Create text
Job boxes
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Text can be created and placed on the PFD using the “ab” square. Please click on this square now.
The palette will disappear and the text cursor will appear. Locate the cursor towards the top left of the
PFD in a position appropriate for a title, then press the left mouse button. Now type the PFD title,
“Condensate Stabilizer PFD”. When finished double click on some vacant spot. The palette will
reappear.
We now have a complete process flow diagram. We can generate a hardcopy of this PFD by clicking
the Print button.
To close CHEMCAD, click on the Close in the upper right hand corner of the window. When you do this
CHEMCAD will ask you if you want to save the changes to the PFD. Please answer “yes”. The top-level
window of CHEMCAD will open. Close this window to exit to the operating system.
We are now finished with our demonstration.
SUMMARY
During this tutorial we have accomplished the following things:

1. Set up a new problem.
2. Drawn our flowsheet.
3. Interactively prepared our input.
4. Run the simulation.
5. Interactively changed our input.
6. Rerun the simulation.
7. Plotted and viewed the results interactively.
8. Produced a tabulated report of results.
9. Produced a process flow diagram.
These are the major functions within the process simulation portion of CHEMCAD.
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CHEMCAD-BATCH TUTORIAL
INTRODUCTION
This tutorial provides basic input skills for operation of CC-BATCH. The CHEMCAD input convention
and rules apply to CC-BATCH as it does to all other modules. Since CC-BATCH is a module of
CHEMCAD, the names will be used interchangeably in this tutorial. The input procedure for CHEMCAD
is simple and straightforward, designed to be intuitive for a chemical engineer familiar with the Windows
environment. However, for the sake of clarity and for those new to this environment, a review of some of
the basic rules for using CHEMCAD is given. These rules are demonstrated as we apply them to solving
this batch distillation problem.
BASIC RULES – GENERAL
The following ten basic steps are used to run a flowsheet simulation in CC-BATCH
• Start a new job
• Select engineering units
• Create a flowsheet
• Select components
• Select thermodynamics options
• Input initial change and/or feed stream data
• Specify the batch column (configuration and operations)
• Run the simulation
• Review the results
• Generate hardcopy output
The steps do not have to be performed in this order nor do all of them have to be done for every CC-
BATCH flowsheet since defaults exist for some of them. All should be considered for each problem.
access to the On-line Manual, which contains comprehensive technical information. The [F1] key
CHEMCAD is object oriented. Therefore, most input and editing can be done by double clicking or right
clicking the object of the operation, as well as by using the menu commands.
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HOW TO USE THE MOUSE
The mouse is a very easy to use way to get the computer to do what you want. CHEMCAD, like many
windows programs, requires the use of a mouse, trackball, or similar pointing device with both a primary
and secondary button (i.e. a standard Microsoft 2-button mouse). The basic Mouse techniques are
summarized below:
Click To quickly press and release the primary mouse button. For
most right-handed mice, this is the left button.
Right-click To quickly press the secondary mouse button. For most
right-handed mice, this is the right button.
Double-click To press the primary button twice in rapid succession.
Drag To press and hold down the mouse button while moving the
mouse.
Point To move the mouse arrow until it points at the item of
choice.
Right-click hold A technique used mainly in Windows 95 and NT. Point the
mouse to a specific area, then click and hold the secondary
mouse button.
USING THE KEYBOARD
• The [TAB] key is used to move to the next field on a data entry dialog box.
• The [PgUp] and [PgDn] keys may be used to “page” or scroll through lists.
• Holding down the [SHIFT + TAB] will cause the program to move back or up one field.
• The [F1] key is used to call context specific help.

• Th [F5] key is used to display the current job’s component list from within a dialog box.
• The [F6] key is used for engineering units conversion.
• The [F7] key calls a simple calculator.
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THE TOOL BAR BUTTONS
The “Standard” way of executing commands in CHEMCAD is to click a command on the Menu Bar and
follow that command down through the subsequent menus until the desired function is reached. Thus, to
select components from the databank, one would first click the command ThermoPhysical on the
Simulation Menu Bar; click the option Component List from the ThermoPhysical Menu and finally
select components from the Component Selection dialog box.
There is a shorter way of reaching this and other frequently used functions. This is to use the
CHEMCAD Power buttons, which are located on the tool bar. This tool bar is toggled on and off using
the View/Toolbar command.
A DESCRIPTION OF THE PROBLEM
This tutorial walks the user through the input and simulation of a simple five-step batch distillation
problem. This problem is illustrated below in Figure 1 and all input data are given in Table 1.
Figure 1
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Table 1 - Input Summary for CC-BATCH Tutorial

Thermodynamic Selections:
K-values: Peng-Robinson Enthalpies: Peng-Robinson
Initial Charge Composition and Conditions: Column Specifications:

Temperature = will be calculated No. of internal stages 8
Pressure = 16.7 Psia No. of operations 5
Vapor Fraction = 0 (at bubble point) Internal stage holdup 0.01 ft3
Total Amount = 100 lb-moles Condenser holdup 0.1 ft3
Component: ID Mole Fraction Condenser pressure 14.7 psia
Propane 4 = 0.1 Column pressure drop 2 psia
Butane 6 = 0.3
Pentane 8 = 0.1
Hexane 10 = 0.5
Operating Steps Specifications:

Operating Step No. 1 2 3 4 5
Purpose Propane Propane Butane Pentane Pentane
Removal Removal Production Removal Removal
Reflux ratio 5 20 25 15 25
Distillate molar flowrate 2 2 2 2 2
Stop option location Distillate Distillate Accumulator Distillate Bottom
Stop mod Mole Fraction Mole Fraction Mole Fraction Mole Fraction Mole Fraction
Stop value .20 .985 .99 .2 .9998
Comp. Posit 2 Butane 2 Butane 2 Butane 4 Hexane 4 Hexane
Materials to be added at start No No Yes No No
Materials to be added at start of Operation 3

T = Will be calculated
P = 16.7 Psia
VF = .0001
Total lb./moles = 20
Total flow unit = lbmol
Comp flow unit = mole frac
Butane = .4
Hexane = .6
GETTING STARTED
The first time you run CHEMCAD the Top Level Window will appear on your screen. Please maximize
this window (that is, zoom it to fill in the screen) by clicking the Maximize button in the upper right hand
corner of the CHEMCAD window. This will cause CHEMCAD to fill your screen and your display should
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Close Button
Tile Button
Minimize Button
are:
File This command is used to define output formats, open jobs,
print, and obtain general information about CHEMCAD.
License This command is used to configure license, update dongles
and authorize special licenses.
View This command enables the user to toggle the Tool bar and
Status bar on and off.
Help This function allows the user to call the on-line Help facility.
The remainder of the window is inactive at this level.
The current window displays only the top-level of CHEMCAD. CHEMCAD also has other levels for
drawing the flowsheet, setting up and running a simulation, and generating PFD’s and reports. In the
course of this tutorial, you will be introduced to the most important of these levels and their use.
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STARTING A NEW JOB – THE SIMULATE FLOWSHEET WINDOW
Let’s start by opening a new job and giving it a job name. The File command is used for this. To open
the File menu, click on the word File on the menu bar.
Now choose the New Job option by clicking on it.
The following dialog box will open:
This dialog box is prompting you to enter a name and folder for the new job. Let’s use the name
BATCHDIS. Please enter this name in the field labeled File Name. Then close the dialog box by
clicking the [Save] button. You will be taken into the main working window of CHEMCAD.
Palette
Active Area
The major features of this window are labeled above as described below:
The top line, called the Title Bar, now contains the CHEMCAD logo and the current job name, as well
as, the minimize, title, and close buttons which are always present on the left side.
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The Menu Bar follows the Title Bar and consists of fifteen commands in addition to the Help command.
These commands are:

Edit For modifying various aspects of the flowsheet and its presentation.
Edit functions include Redraw, Undo, Redo, Cut, Copy, Paste,
Delete, Flip, and Rotate 90° among others.
View For controlling various display and drawing options.
Format For selecting engineering units, setting graphics options, and
importing bit maps.
Run Simulation/Edit To switch back and forth between the Edit Flowsheet mode and the
Flowsheet Run Simulation mode.
ThermoPhysical For selecting components, K-value method(s), and enthalpy
method(s) for the current job, as well as, viewing and editing the
CHEMCAD databanks; setting up distillation curves and defining
solids.
Specifications For entering, editing, and manipulating stream and unit operations
data. This may also be done by double clicking the stream or UnitOp
directly on the flowsheet.
Run For running the simulations, as well as for defining calculation
numerical controls.
Results For reviewing calculated results.
Sizing For performing sizing and rating calculations for various types of
equipment.
Tools For performing various activities associated with simulation. These
include data regression, CO2 – solids and hydrates prediction,
TOD/COD calculations, and others.
Help For invoking the CHEMCAD help system and/or Coach.
The Menu Bar is followed by the Tool Bar. The toolbar contains “power buttons” or short cuts to
specific frequently used functions. These toolbar functions are explained in an earlier section of this
guide.
Below the Tool Bar is the Active Area. Notice that this area is accompanied by elevator bars for
scrolling the active area display up and down, and left and right. Because we have not yet drawn our
flowsheet, the Active Area is now blank except for the Main Palette.
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The Main Palette provides access to the graphics functions, which are necessary for the creation of the
flowsheet.
To select engineering units for this flowsheet, select the Format command either by pressing [ALT + M]
or by clicking it with the mouse. The following menu will appear:
Now select the Eng Units option by clicking on it with the mouse. The following dialog box will appear:
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The ENGLISH units option is the default and is currently highlighted. You may change the engineering
units system by clicking any one of the four buttons English, Alt SI, SI, or Metric, or you can change any
unit individually by clicking on the individual item and then selecting from the list presented. For this
tutorial we will use English engineering units, therefore just exit the dialog box by clicking the Cancel
button.
DRAWING THE FLOWSHEET
To draw the flowsheet you will be working with the flowsheet palette which looks like this:
Please note the following about the flowsheet palette:

• The first box re-invokes the arrow cursor when needed.
• The second box enables the user to rotate objects on the flowsheet.
• The next five boxes (reading horizontally) enable the user to draw the indicated primitive on the
flowsheet.
• Box number eight, the “ab” box, is used to put text on the drawing.
• Box number nine is for drawing process streams (streams must connect unit operations).
• The remaining boxes each represent one of the unit operations in the CHEMCAD library.
• Pointing to a box with the cursor will cause a small descriptive label to appear which will indicate
what each box represents.
function.
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sub-palette to disappear.
• Multiple sub-palettes may be displayed simultaneously.
• The main palette may be switched on and off using the View\Main Palette command, by
clicking on the Run Simulation command, or by clicking the S/G Power button.
• The size and shape of the main palette can be controlled using the View\Palette Settings
commands.
• On the icon display, inlets are indicated by small blue circles and outlets by small red circles.
Our purpose now is to set up the flowsheet topology. Creating a flowsheet is the process of placing unit
operations icons on the screen, connecting them with streams, and then adding various graphical
objects to enhance the drawing. All of these things may be done using the palette.
Let’s begin our flowsheet by placing the Batch Column Unit on the screen. Please follow the procedure
given below:
1. The first task is to locate the Batch Column UnitOp icon on the Palette. The icons are arranged
alphabetically and whenever you point to an icon tile with the cursor, a label appears describing the
tile. Therefore, move you cursor around the palette until you locate the Batch Column tile.
2. Click on this tile to select the Batch Column icon. The palette will close and the UnitOps placement
cursor (a small square) will appear on your screen.
Note that the one-line help on the bottom information bar is now giving you instructions as to how to
proceed. It should currently say; “Select location for: Batch Column”
3. Move the cursor to the middle left of the screen and click again. The Batch Column icon will appear:
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Note: A UnitOp ID (the number ”1” in the circle) has automatically been assigned to this icon.
This can be changed if desired.
This completes the placement of the UnitOp Batch Column. Notice that the palette has reappeared and
is available for placing additional unitops on the flowsheet.
For purposes of instruction, let’s explore some of the options associated with this icon:
a. To move the symbol:
• Place the mouse arrow on the icon.
• Hold down the left button on the mouse. The four windows object boxes will appear.
• With the left mouse button held down, drag the icon up about one-inch, then release the
left button of the mouse. The icon position has been changed.
b. It may be necessary to move the palette out of the way in order to have access to the icon. You
can do this by clicking and dragging on the red bar at the top of the palette.
c. To view the object editing options: place the mouse arrow on the icon (on the flowsheet, not on
the palette) and press the right button on the mouse.
d. To move or stretch an object: left click on the icon so that the four object boxes are displayed
around the icon. Then click and drag on one of these boxes. The icon will grow or shrink
according to the mouse movements.
Now let’s place the time switch on the flowsheet. Please follow the procedure given below:
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• Locate the Time Switch icon on the palette:
• Click the Time switch icon. The palette will disappear and the UnitOps cursor will
reappear.
• Move the UnitOps cursor to about one inch directly to the right of the Batch Column top
outlet.
• Place the time switch here by pressing the left mouse button. Your screen should look
something like this:
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We still have to place the Tank units on the flowsheet. Since we have three product streams
(see Figure 1), we must have three Tank UnitOps. Use the above procedure to place them on
your flowsheet something like this:
PUTTING STREAMS ON THE FLOWSHEET
It’s now time to connect the UnitOps with streams. To do this, click the Streams icon box on the main
palette.
There are a few general rules to remember when we are drawing streams on the flowsheet:
1. Each stream goes from a source unit to a destination unit.
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2. Each unit has inlet and outlet positions. These are established when the symbol is created. The
program always snaps streams to these positions. During the simulation, a process stream always
flows from an outlet position on a source unit to an inlet position on a destination unit, but when
drawing the flowsheet a stream may be drawn in any direction; that is; from an inlet position to an
outlet position as well as from an outlet position to an inlet position.
3. When starting a stream, the cursor will be a small cross. When the cursor gets near an outlet
position, it will convert to a black arrow. When this occurs you should left click the mouse to start
the stream if that is the starting position you desire.
4. When completing the stream to a unit, the cursor will remain as a black arrow. When the cursor is
near an inlet or outlet position, a label will appear indicating the location and number of the position.
5. Once the desired position has been located (as indicated by the appearance of the label), you
should left click the mouse to complete the stream.
6. While drawing a stream, the palette will disappear. It will reappear only when you left click
somewhere on the flowsheet which is not a UnitOp inlet or outlet point. You are not required to click
the stream (link) icon tile each time you begin a stream.
7. You can alternate between placing UnitOps on the screen and connecting them with streams as
long as the above rules are followed.
8. The first time you change directions of a stream, CHEMCAD will let you do so without any problem.
Every additional time you change directions, you must first press the left button on the mouse to
identify the longitude or latitude through which you want the stream to pass. Doing this will create
an anchor point to fix the longitude or latitude on the screen.
9. You may cancel the stream drawing action by double clicking the left button during the stream
drawing process.
With these rules in mind let’s place the streams on our flowsheet. First, click on the streams square:
Move the cursor close to the top most outlet arrow of the batch distillation icon. When the correct outlet
position is identified, press the left button on the mouse. Draw the stream over to the right with your
mouse. When the left-most inlet on the time switch is identified by its label, press the left button on the
mouse. CC-BATCH will draw the stream directly to that point and will place a stream ID number on the
flowsheet. CC-BATCH issues ID numbers sequentially, so this ID will be Number 1. You may change it
using the EDIT STREAM menu (invoked by right clicking the stream) if you would like to do so.
Let’s draw the second stream. Move the cursor around until the right-most outlet position on the time
switch is located and press the left button on the mouse. Draw the stream over to the first Tank when an
outlet position is identified; press the left button on the mouse again. This should complete Stream 2.
Next, let’s draw the stream from the time switch to the second Tank. Move your mouse close to the
outlet on rightmost available outlet on the time switch until the black cursor arrow appears. Press the left
button on the mouse. Next, draw the stream over to the second tank until the first inlet position label
appears. Press the left button on the mouse to complete Stream 3.
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Let’s draw Stream 4. Move the cursor near the time switch until the next outlet position is identified and
press the left button on the mouse. Now, draw the stream over to the last Tank. When that inlet position
label appears, press the left button on the mouse again to complete Stream 4.
Your screen should now look something like this:
We are now finished drawing our flowsheet. To move on we need to close the Edit Flowsheet mode by
clicking the Run Simulation command on the menu bar or by clicking the S/G button on the tool bar.
SELECTING COMPONENTS
Next let’s identify which components are to be used in this simulation. Selecting the Component List
command in the ThermoPhysical Menu does this. This may be done by pressing [ALT + L] or by
clicking with the mouse. Do this now please. The following menu will open up:
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To choose components from the standard CHEMCAD databank, click the Component List option with
the mouse. The following Component Selection dialog box will appear. This dialog box is organized
as indicated below:
"Selected Components" area "Component Databank" area
Insert button
Add button
Clear button
Delete button
Next button
Copy Components Button Selection string field

"Selected Components" area: The current list of selected components will be displayed in this area.
"Component Databank" area: All components stored in the databank(s) are listed here. Components
are listed in order of their ID numbers. When this area is active, a blue highlight will identify one of
the components.
Insert button: This button is used to insert a component somewhere in the component list, rather than
appending to the end of the list.
Add button: Clicking on the Add button will add the currently highlighted component to the end of the
flowsheet component list. Components may also be selected by double clicking on them. The
selected component will appear in the list displayed in the Selected Components Area.
Clear button: The Clear button is used to delete the entire component list. When this button is clicked,
all of the components listed in the Selected Components Area will be erased.
Delete button: The Delete button is used to delete individual components from the component list. To
use this option, highlight the component in the Selected Components Area and click the Delete
button.
Selection string field: This field is used to locate a component in the databank. Once the desired
component has been located, it is added to the flowsheet component list by double clicking on it or
by highlighting it and then clicking on the Add button. The program locates components by
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matching the string entered in this field. The string can be any alphanumeric combination. The
string will be matched to any part of an ID numbers, formula, or synonym (component name) listed
in the databank.
As you type in the string, the program automatically finds and highlights the closest match. As the
string changes, the highlighted component changes.
Next button: If the current match is not the component you are looking for, click the Next button to find
the next matching string.
Copy Components from another job: The Copy Components button is used to import the component
list from another CHEMCAD job. When this button is clicked, the user is prompted to browse for the
location of the CHEMCAD job from which the components will be imported. These components are
the added to the Selected Components Area.
To show how a component is selected, let’s select propane. First, click on the Selection String Field,
and then type in the string “propane”. As you build the string, the program will locate and highlight the
component propane. To add it to the component list, click on the Add button or double click on
“propane” in the Component Databank Area. The selected component will appear in the Selected
Components Area.
Propane could just as easily been located by entering the string “C3H8” in the field. The same thing
could have been done with the number “4” which is the ID number for propane. Strings, which comprise
only part of the word, number, or formula, can also be used. It is also possible to highlight the desired
component by clicking on it directly.
Now select the remaining components in the component list. If the first search does not locate the
desired component, click the Next button to find the next matching string. Find the following
components and add them to the component list:
4 Propane
6 N-butane
8 I-pentane
10 N-hexane
Your dialog box should now look like this:
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Let’s now save our list by clicking the [OK] button. The ThermoWizard will appear.
SELECTING THERMODYNAMIC OPTIONS
After the user first selects components the ThermoWizard will appear. The ThermoWizard is a system
available in the CHEMCAD Suite to assist the user in making K-value and enthalpy choices.
The system works like this:

1. First, it looks at the component list and decides what general type of model is required, i.e.,
equation-of-state, activity model, etc.
2. Next, it looks at the temperature and pressure ranges input by the user and decides which equation
within a given category is best at the limits of those ranges.
3. If the method is an activity model, the program then looks at the BIP database to see which model
has the most data sets for the current problem. It then calculates the fractional completeness of the
BIP matrix. If that fraction is greater than the BIP threshold parameter, it uses the chosen activity
method; if not, it uses UNIFAC.
The K-Value Wizard is no replacement for engineering judgment. The Wizard makes uses an algorithm
based on general rules and may not always be correct. The suggested model may not be the ‘best’
model for the system.
Selecting thermodynamic options basically means selecting a model or method for calculating vapor-
liquid (or vapor-liquid-liquid) phase equilibrium (called the K-value option) and selecting a method or
model for calculating the heat balance (called the enthalpy option). You do this using the
ThermoPhysical command located on the menu bar (This is the same command you used to access
the Component List above). Please click this option now. The ThermoPhysical menu should appear
as before.
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CHEMCAD has a library of about 50 K-value models with a variety of options, and about twelve enthalpy
models. Making the proper selection from these libraries can sometimes be difficult. The issues
involved and the proper techniques for selection are described in the Thermodynamics section of the on-
line manual.
Because the issues involved in making thermodynamic selections and in using the ThermoWizard are
beyond the scope of this tutorial, let’s assume we know that we want to use the Peng-Robinson method
for both the K-value and enthalpy calculations. In this case, we would proceed as given below.
First, we need to accept the default temperature/pressure values for the ThermoWizard,. The Wizard
will recommend using SRK, please accept this message box. Then let us now make our own selection in
the K-value Options dialog box. In the upper-left corner of this screen will be a combo box labeled
Global K-value Option, which is currently highlighted. Please open this window by clicking on it.
You will notice the presence of a Scroll Bar at the right of this list indicating that all of the available
options could not fit into this area. Therefore, the user may scroll through them using any of the methods
previously described in this tutorial. We would like to use the Peng-Robinson method. To make this
choice, please scroll up through list; point the arrow to the Peng-Robinson option; and click the left
button on the mouse. The box will close and Peng-Robinson will now be displayed in the field. Your
screen should now look like this:
The other options on this screen are not important to us at this time. Therefore, let’s save our selection
by pointing and clicking the [OK] button in the lower right corner. This will return you to the Simulation
Menu Bar.
Now, let’s select our enthalpy model. Do this by again clicking the ThermoPhysical command, then
clicking the Enthalpy option. The Enthalpy Options dialog box will be displayed. You will notice on
this screen that the Peng-Robinson method has already been chosen. The program automatically
makes this the enthalpy model when you choose the Peng-Robinson K-value method. If this assumption
is erroneous, you may override it at this time. In our case, we would like to use the Peng-Robinson
model, so let’s point and click on the [OK] button in the lower right portion of the screen. This will close
the Enthalpy Options dialog box, saving the currently displayed options.
For the purpose of our tutorial, the thermodynamic selections are now complete.
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DEFINING THE FEED STREAMS
Feed streams are input on a batch flowsheet only when the column is operating in semi-batch mode or
the batch column is to be used with steady state units in a combined flowsheet. Neither of these
conditions exists in this tutorial. The initial charge for the column is input in the equipment data entry
screen described below.
INPUTTING EQUIPMENT PARAMETERS
Equipment parameters may be input using either the Specifications command on the menu bar or by
clicking directly on the UnitOp we wish to specify. The latter is easier. Therefore, please point and
double-click on the batch distillation column now. The first time through, CC-BATCH will sequentially
display the necessary input dialog boxes for complete specification of the batch column configuration
and operations.
The kinds of data input to the system by a user are divided into four groups. These groups are explained
below.
POT CHARGE DEFINITION
This data defines the thermodynamic conditions, amount, and composition of the pot charge. It is
treated similarly to a stream except that there is no rate data. Masses and enthalpy are treated as static
amounts.
BATCH COLUMN SPECIFICATIONS
This data defines the column but not its operation. It includes number of stages, holdups, pressures,
feed tray locations for reservoir, side product draw locations, heater/cooler locations, and the overall U,
area, and ambient temperature for the heat loss calculation. Also provided here are any initial estimates
the user may wish to provide.
OPERATION PARAMETERS SPECIFICATION
This data defines the operation of the column during an operation step. It includes specifications such
as reflux ratio, distillate rate, total reflux boilup rate, etc., as well as the stopping criterion. It also
includes startup options and receiver tank assignments.
SET SCREEN INFORMATION SPECIFICATIONS
This data defines the variables displayed dynamically as the batch run proceeds.
When entering UnitOp data for a batch column for the first time, CC-BATCH will walk you through the
data entry by successively displaying dialog boxes for each of the above types of input. It will then save
this input. When the user wants to return to these dialog boxes for review or editing, the Batch Column
Input menu will be displayed. This menu is a gateway to the data entry dialog boxes.
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INSERT OPERATION STEP SPECIFICATIONS

THIS DIALOG BOX ALLOWS THE USER TO INSERT NEW OPERATION STEPS. THIS OPTION IS
VERY CONVENIENT AND ALLOWS A VERY FLEXIBLE HANDLING OF OPERATION STEPS. IF
THE USER WANTS TO INSERT A NEW STEP BETWEEN STEP N AND STEP N+1, HE/SHE
SHOULD INPUT ‘N+1’ TO LET CC-BATCH KNOW THAT AN ADDITIONAL NEW STEP AFTER STEP
N HAS TO BE ADDED. THE OLD STEP N+1 WILL BE NOW IDENTIFIED AS STEP N+2.DELETE
OPERATION STEP SPECIFICATIONS
This dialog box allows the user to delete operation steps. If the user wants to delete a new step n and
then he/she should input ‘n’ in this field. The old step n+1 will be now identified as step n.
COPY OPERATION STEP SPECIFICATIONS
This dialog box allows the user to copy all specifications from a step to another. If the user wants to copy
parameters of a step to another step, he/she should input the numbers of the step source and the
recipient step. The previous recipient parameters (if any) will be erased and replaced by those of the
source step.
SPECIFYING THE POT CHARGE COMPOSITION AND CONDITION
We are now ready to define the Pot Charge. The Pot Charge dialog box is the first screen to appear
when you select the batch column for equipment specification. Therefore, the following input dialog box
should now be displayed:
Now let’s complete the pot charge input:

In the Pot Charge dialog box, you are seeking to define the thermodynamic conditions of the charge in
the bottom of the distillation column. The charge is at its bubble point. Since the bottom of the column is
going to see a pressure of 16.7 psia (PD = PT + DP = 14.7 + 2), let’s have the program calculate the
bubble point temperature at this pressure. Therefore, leave the temperature field blank. The program
will then do a bubble point calculation to determine the temperature and enthalpy of the charge.
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Now we will define the amount and composition of the initial pot charge. The user may define the
amount of each component present or the fractional composition of each component present and the
total charge. In our case, we want to do the latter. Specifically we want to set the total initial charge
equal to 100 lb.-moles and want to define the mole fraction of each component.
The Pot Charge is 100 lb.-moles of the following composition:
0.1 mole fraction propane
0.3 mole fraction n-butane
0.1 mole fraction n-pentane
0.5 mole fraction n-hexane
You will notice that the Total Flowrate field is grayed out. This is because the Component Flow Units
are lb.-moles. In any situation where the component flow units are not fractions (mole, mass, or
volume), the total flowrate will always be equal to the sum of the component flowrate. CHEMCAD sums
the entries as they are entered. Entering a value for total flowrate would be superfluous and therefore
the field is grayed out.
To enter the composition in the desired units, we must first change the component flow units to mole
fractions. Please click the Component Flow Units field now. The highlight will move to this field and a
small triangle in a box will appear to the right of it. Now click on this small triangle. A list will open
displaying all the available options. Scroll down this list to mole fractions (To scroll you may use the
elevator bar, the arrow keys, or the [PgUp] and [PgDn] keys). When the option mole frac is displayed,
click it once.
The Total Flowrate field and the Total Flowrate Units field should now be open. Therefore, please do
the following:
1. Click the Total Flowrate field and enter 100.
2. Tab down to the propane field and enter 0.1. Then press the [Tab] key.
3. Your cursor should now be on the n-butane field, so enter 0.3, [Tab].
4. Enter 0.1 in the n-pentane field.
5. Enter 0.5 in the n-Hexane field.
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Your dialog box should now look like this:
In order to exit this menu and save the data, you should click the [OK] button in the upper right-hand
corner of the dialog box. This will save the data and automatically display the Batch Distillation
Column dialog box.
SPECIFYING THE COLUMN CONFIGURATION
After specifying the charge composition and conditions, the program will prompt you to establish the
column configuration. This is done by displaying the Batch Distillation Column dialog box.
In this example problem, we have 8 stages, five operating steps, internal stage holdup is 0.01 cubic feet,
the condenser holdup is 1 cubic foot, pressure at the top of the column is 14.7 psia, and the pressure
drop across the column is 2. It is okay to assume that the condenser has essentially no pressure drop.
The column configuration menu should be completed like so:
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You will notice page tabs, labeled General and Misc. in the upper part of the dialog box. We are
currently on the General tab. The Misc. tab provides additional options. These options are not used for
this simple example so we will not look into them now.
Once the input has been entered, click the [OK] button with the mouse. This will save the data and
automatically display the first Batch Operating Parameters dialog box, which is used to define the
operating steps of the column.
DEFINING THE OPERATING STEPS
For this simulation there are to be five operating steps, sequentially one after the other. It is now time to
define what the operating parameters are for each step.
OPERATING STEP 1
The Batch Operating Parameters dialog box data input screen must be completed for each of the five
operating steps. Let’s go through the input fields item by item to learn how they are to be completed.
1. Start-Up Option – Please click on this field to list available options.
The first step starts from total reflux. Therefore, please click the Total Reflux option. The list will
then close.
2. Product Assignment – The product assignment fields identify which accumulator a product or
decant stream is to be sent to. It is not necessary to actually place accumulation tanks on the
flowsheet to use this option (although we did); simply designating a unit ID number will be sufficient.
Obviously, you must be careful not to designate a unit ID number that is being used by some other
unit in the flowsheet (which is not a tank). These ID numbers may be chosen arbitrarily and
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switched as often as desired. In this way, the user may keep track of output from individual
operating steps or combinations of operating steps if desired.
Since CC-BATCH permits vapor-liquid-liquid distillation, there may be two liquid phases in the
condenser, possibly giving rise to decanting of one phase or the other. The need for multiple
overhead accumulators thus arises and is permitted in the program.
Distillate Tank # - The overhead tank accumulates the distillate.
Decanter Tank #– The decanter tank accumulates the decanted liquid (if any).
In this particular example, no decanting takes place, so only the Distillate Tank # field is filled in.
Enter a [3] (indicating the Tank with Unit ID 3) here and strike the [Tab] key #. Now move to the
First Spec Mode field.
3. First Spec Mode – When a batch column is refluxed, you must make two operating specifications
for each operating step. Click the field with the mouse to open the combo box:
As Table 1 explains, the first specification for operating step number 1 is to set the reflux ratio equal
to 5. Therefore, select Reflux ratio for this mode. You may do this by clicking on it with the mouse
or by using the arrow keys to highlight this selection and then pressing the [ENTER] key. Since
Reflux ratio is the default for the first mode, the highlight will already be on this selection.
4. First Spec Value – Now move to the First Spec Value field by clicking on it with the mouse (if you
are using the [Tab] key you will already be there). In the First Spec Value field we will enter the
numerical value of the reflux ratio, i.e., 5. Therefore, please enter [5] in this field and then press the
[Tab] key.
Component – Component not shown on screen unless it is needed.
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5. Second Spec Mode – Now click the Second Spec Mode field display the list of the available
options. The mode we want to select (Distillate Mole Flowrate), is the first (default) mode.
Therefore, strike the [Tab] key to make this selection and move to the next field.
6. Second Spec Value – Just as in mode 1 above, we will now define the numerical value for the
second specification. This is 2 lb.-moles/hour, therefore, enter [2] in this field.
7. For Subcooled Condenser Only – If a subcooled condenser is present, the actual subcooled
temperature or the degrees of subcooling may be specified. There is no subcooling in this example
so these fields may be ignored.
8. Integration Time Step Size in Hours –
Step Size (HR) – This field provides the integration time step size in hours. The default value is
0.05 hours. The user may override this value if he/she so desires. In this case, we will not do so.
Therefore, please move on to the next field.
9. Record Frequency – CC-BATCH generates a lot of output data. It is generally not necessary to
record all of the information calculated at each time step on the hard disk. Therefore, in the default
condition, CC-BATCH only records the information at every third step. If the user should wish to
record the information more or less frequently than that, he/she may do so by entering the desired
frequency in this field. In our case, we will leave the default value of 3. Therefore, please move to
the next field.
10. Operation Stop Option – The user may select from a variety of criteria to establish when an
operating step is to be stopped. Three fields, Stop When, Stop Value and Measured Value, define
the criteria for stopping this operation. To see how this works, click on the Stop When field and
open the window (click on the field with the mouse).
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Stop When – As you can see from the screen, the Stop When field allows the user to define
whether the operating step is to be stopped based upon time or whether it is to be stopped based on
some condition existing in either the accumulator, the distillate, or the residual charge in the bottom
of the column. We want to stop step 1 when the mole fraction of butane in the distillate reaches
20%. Therefore, our Stop When criteria is the distillate. Therefore, please select Distillate.
Stop Value – This is the numerical value of our stop criteria, 20% in our case. Therefore, enter a
[0.2] in this field and move to the Measured Value field.
Measured Value – This field allows us to identify what value of the distillate 0.2 represents. Please
click on the choice box and view the options.
In this example, 0.2 represents the mole fraction of n-butane. Therefore, select mole fraction here.
When you do this three additional fields will open: the Use multiple components field, the First
component field, and the Last component field. Cued by our identification of the Measured Value
as a mole fraction spec, the program opened these fields knowing them to be what we need to
complete our specification. Different Measured Value selections will produce different fields.
Use multiple components – Purity specifications can be made for a single component or for a
range of components. A checkmark in the Use multiple components field indicates that the
specification is for a range of components. In this event the first and the last component in the
range must be identified. Obviously then the components in a multiple components specification
must be contiguous within the component list for the flowsheet. This is the default condition.
The specification we want to make however is for a single component. Therefore, we need to click
the Use multiple components box to remove the checkmark. When we do this, the Last
component field will disappear and the First component label will change to Component.
Component - We will use this field to identify n-butane as the component which to have a mole
fraction of 0.2 in the distillate. The operating step is to stop when this condition is met.
11. Stop Tolerance – This field defines how close to the specification made above we must be before
stopping. The default stop tolerance is 0.001. That is generally an adequate value and we will
leave it alone for this case. Therefore, please move on to the next field.
12. Minimum Run Time – Some specification values will go through maximums during the simulation.
This situation can cause the program to stop earlier than intended. To prevent this, the user is
asked to specify a minimum runtime. Let’s use half an hour here, so please enter [0.5] in this field.
The remaining fields on this data entry screen are not necessary for the input of this operating step and
therefore will not be explained here.
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Your screen should now be filled in as shown:
Now click the [OK] button with the mouse to move on to Operating Step 2.
OPERATING STEP 2
In Operating Step 2, we want to change the reflux ratio to 20, keep the distillate rate at 2 lb.-moles per
hour, and stop the operation when the mole fraction of butane in the distillate is equal to 0.985.
Therefore, you should complete the menu for Operation Number 2 as follows:
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Now click the [OK] button with the mouse.

OPERATING STEP 3
In Operating Step 3, we are going to switch the distillate to UnitOp 4 (the second tank), increase the
reflux ratio to 25, keep the distillate flow rate 2 lb.-moles per hour, and stop the operation when the mole
fraction of butane in the accumulator is equal to 0.99. The General tab of this dialog box is therefore
completed as shown below:
In addition, at the beginning of the operating step, we want to add 20 moles to the pot of a mixture which
is 40% butane and 60% hexane. To do this we need to use the Add material to pot option on the
Additional Settings tab of the dialog box. Please click on this tab now and click on the Add material
to pot field. A check mark should appear in this field as follows:
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Add
material
to pot
This time when you click the [OK] button to exit the Batch Operation Parameters dialog box, a Edit
Batch Change/Add dialog box will appear. This dialog box is to permit the user to define the
thermodynamic conditions and composition of the material being added to the pot. In our case, let’s set
the temperature equal to the bubble point at 16.7 psia. Therefore, please enter a 16.7 in the pressure
field, 0.0 for vapor fraction, and leave the temperature and enthalpy fields blank. We must also set the
composition and amount added to 0.6 mole fraction n-butane, 0.4 mole fraction n-hexane, and 20
lbmoles total. To do this click on the Comp Unit field and open the units options list. Select mole
fractions. Enter 0.6 for n-butane and 0.4 for n-hexane. Then enter 20 in the Total flow field.
Your screen should look as shown below:
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Then click the [OK] button to save the data and move on.
OPERATING STEP 4
In Operating Step 4, we are going to switch the distillate to UnitOp 5 (the third tank) reduce the reflux
ratio to 15, maintain the distillate rate at 2 lb moles per hour, and stop the operation when the mole
fraction of hexane in the distillate equals 0.2. We will also enter 0.5 for the minimum runtime to make
sure the step runs at least 30 minutes. Therefore, your menu should be completed as follows:
Now click [OK].

OPERATING STEP 5
In Operating Step 5, we are going to increase the reflux ratio to 25, maintain the distillate rate at 2 lb.-
moles per hour, and stop the operation when the mole fraction of hexane in the residual charge in the
bottom of the column is equal to 0.9998. We will also enter 0.5 for the minimum runtime to make sure
the step runs at least 30 minutes. There are no other special operating features in this step. Therefore,
you should complete the operation 5 dialog box as follows:
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Now, click [OK] to enter the data. CC-BATCH will now display the RunTime Information menu.
RUNTIME INFORMATION
The Runtime Information menu allows the user to choose which variables are plotted on the screen
during calculation. A wide variety of options are available as the screen shows. For this example, let’s
display the distillate mole fractions of all four components during runtime. This is the default output for
the batch distillation column.
Your screen should now look like this:
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After completing this dialog box, click the [OK] button. The Runtime Information dialog box will close
and the Batch Distillation menu will appear. This menu allows the user to return to any of the above
screens by clicking the appropriate choice.
All the input data has been entered now and we are ready to run the simulation. But first we must exit
the current menu. Please click the Exit button on the Batch Distillation menu.
RUNNING THE SIMULATION
To run the simulation, point and click on the RUN command on the top-level menu or press the [ALT +
R] keys. This will cause the RUN menu to open up like this:
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Even though batch distillation is a dynamic process, CC-BATCH is run from the Run All command.
When this command is executed, CC-BATCH will first check the input data for errors or omissions. If
any are found, messages will be sent to the screen indicating the error(s). Two types of messages may
be issued:
• Error Messages – These are errors or omissions, which must be fixed before the simulation can
proceed. Under specification of the batch column would be an example of this type of error.
• Warning Messages – These are usually input omissions, which may or may not cause problems
upon execution. These are non-fatal and therefore do not need to be dealt with or corrected prior to
simulation. They are for the users information and based upon these messages the user may
choose to make changes or not.
In this example, if all input has been done correctly, there should be no messages of any kind and the
program will proceed directly to the calculation. Please click on the Run All command now.
You will notice during the simulation that the mole fractions in the distillate are plotted on the screen in a
plot window. This is because we requested this in the Runtime Information dialog box during the
batch column input. In addition, you will notice that each time the program proceeds to a succeeding
operating step a new plot window will open. This new plot window will be maximized (will fill the screen)
and you will be able to see only those results from the current operating step. You can change this by
tiling or cascading the open windows using the Window\Cascade or the Window\Tile commands.
When the simulation is finished, the dynamic plot will quit scrolling.
If you have not done so already, click the Window command on the menu bar and then click the Tile
command on the menu that opens up. The open windows will tile and your screen should look
something like this:
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To proceed, let’s close all the plot windows and take a look at the review features of the program.
REVIEWING THE RESULTS INTERACTIVELY
Once the simulation is complete, we will want to review the results interactively before printing a
hardcopy. We do this using the Results and Plot commands on the menu bar.
PLOTTING THE RESULTS
For batch calculations the most convenient way to examine the output is to plot the results. To do this,
you would use the Plot command. Therefore, click the Plot command on the menu bar. The Plot Menu
will open.
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We want to plot the results of a batch distillation simulation, so we want to plot a Batch Column History.
Therefore, please select this option now. The Select UnitOp(s) dialog box will appear. Click the batch
column icon. The UnitOp ID number (1) will appear in the dialog box field. Now click [OK]. The Select
UnitOp dialog box will close and the Batch Column Options dialog box will appear like so:
This dialog box is similar to the Runtime Information dialog box that was used before running the
simulation. To plot the distillate mole fractions we need to do the following:
• Select mole fractions
• Select the distillate
• Select components (enter their position numbers)
Leave the Operating Step field blank so that all operating steps will be plotted in the same window.
Now click the [OK] button and the following plot will appear:
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You are now in a plot window and your available commands have changed. These commands are the
same for every plot (except for the title). This window is similar to other graphics windows in CHEMCAD,
and the following commands are available:
File For printing and print management, job management, window opening and
closing
Edit The Undo, Cut, Copy and Paste commands
View To turn the tool bar and the status bar on and off
Graph For performing various plot editing and data transfer functions
Window For windows management (tiling, cascading, etc.)
Help For help with the plot edit functions
At this point, let’s make note of a few important items regarding CHEMCAD plots.
1. To zoom in on a certain section of the plot, point to one corner of the area that you want to zoom in
on, and then click-and-drag (i.e., hold down the left mouse button while you are moving the cursor)
to the opposite corner of that area. When you release the mouse button, the program will zoom in
on the boxed in area. To restore the original size, click on the Graph command (on the menu bar);
then click on the Zoom Out command.
2. The plot title text (in this case, Batch Column 1, Distillate) can be edited using the Graph\Edit titles
command.
3. The color, size, layout and various other aspects of the plot presentation can be edited using the
Chart Explorer function.
4. A hardcopy of this plot can be obtained by clicking the Print button.
This finishes our plot exercise. Please return to the Simulation window by closing the current window.
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REVIEWING BATCH RESULTS
Certain batch results can also be viewed in tabular format. To do this, please point and click on the
Results command or press [ALT + U] now. When you do this, the Results menu will appear. Please
point and click on the Batch Results option now. A summary of the results of this simulation will be
displayed in tabular format inside a Wordpad window like so:
This display provides a summary of the batch simulation at the end of each operating step. You may
browse, edit, or output this display using any of the Wordpad commands. The WordPad commands can
be used to edit and/or print the results. After browsing, return to the main CHEMCAD window by closing
the Wordpad window.
GENERATING A FULL REPORT

In order to generate complete tabulated reports you use the Output/Report command:
1. Click the Output option on the menu bar. A menu will open.
2. Click the Reports option on the menu. A Reports menu will open.
3. Click the Batch/Dynamic Results option on the Reports menu. The following dialog box will
appear:
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Complete this screen as desired then click the [OK] button. You will be returned to the Reports Menu.
Then select Calculate and Give Results. The report will be generated and displayed in a Word
window. You are now in a position to browse, edit, and print the report as desired using any of the
available Word commands.
We are now finished with our tutorial. To leave CHEMCAD, close the Word window, and then close the
Simulation window. You will be asked if you want to save the work you have done on this job, answer
yes. The input and output will then be saved in a file called Batchdis.ccx which will be stored in a
subdirectory called Batchdis located within the main directory CC5DATA. You will then be returned to
the Top Level Window. Close this window as well and you will be returned to the operating system.
SUMMARY
During this tutorial we have accomplished the following things:

1. Set up a new problem.
2. Drawn our flowsheet.
3. Selected components and specified thermodynamic options.
4. Prepared our batch column input.
6. Plotted and viewed the results interactively.
7. Produced a tabulated report of results.
These are the major functions within the process simulation portion of CC-BATCH.
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CHEMCAD USER’S GUIDE

SETTING UP A STEADY STATE SIMULATION – AN OVERVIEW
There are ten basic steps involved in preparing, running, and documenting a process simulation in CC-
STEADY STATE. These are:
1. Starting a new job
2. Selecting engineering units
3. Creating a flowsheet
4. Selecting components
5. Selecting thermodynamic options
6. Inputting feed (and cut) stream data
7. Specifying unit operations
8. Running the simulation
9. Reviewing the results
10. Producing reports and PFD’s
These steps do not have to be performed in this order nor do all of them have to be completed for each
flowsheet. All should be considered for each problem.
access to the On-line Manual, which contains comprehensive technical information. The [F1] key
CHEMCAD is object oriented. Therefore, most input and editing can be done by left or right clicking the
object of the operation, as well as by using the menu commands.
Major program activities are organized around the following features:
• The Menu Bar
• The Graphics Palette
• The Toolbar
• Microsoft Word (reports are displayed in Word)
• Microsoft Wordpad (View command results are displayed in Wordpad)
• The Plot Window(s)
See also:
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• “How to Use the Mouse in CHEMCAD”

• “Keyboard Commands in CHEMCAD”
• “Using Dialog Boxes”
• “Using Help”
STEP 1: STARTING A NEW JOB
CHEMCAD keeps track of flowsheet data by storing it in a set of files named 〈Jobname〉.xxx. The
extension is a function of the type of information stored in the file. These files are stored in a
subdirectory called 〈Jobname〉 under the working directory. When a new job is started, CHEMCAD
opens this subdirectory and uses it as the current directory. See “How to Start a New Job” for
procedural details.
Note: In the default condition the working directory is a folder called CC5DATA off the root directory.
The user can change this by giving a different name at installation or by using the File\Switch Work
Folder command in the Top Level Window.
A new job is started from the Top Level window using the File command on the Top-Level menu bar.
Standard Windows file naming and management conventions are used. CHEMCAD creates the new
subdirectory (mentioned above), and opens the job by moving into the Simulation window. This is the
main working window of the program.
STEP 2: SELECTING ENGINEERING UNITS
The default set of engineering units used in CHEMCAD is the English system (°F, psia, lb-moles, etc.).
The user may change the engineering units using the Engineering Units option under the Format
command on the main menu bar. The standard engineering system English, SI, Alternate SI, and Metric
are available or units selections may be made item by item.
Internal units used inside CHEMCAD are °R, psia, Btu, lb-moles, feet and hours. All internal CHEMCAD
functions use these units. However, CHEMCAD automatically converts all displayed units to the current
profile.
For a detailed description of the procedure for changing engineering units see “How to Select
Flowsheet Engineering Units”.
Tip: If user input/output data is not in the same engineering format (i.e. temperatures
must be input in °C and °F for the same job), the CHEMCAD Suite has a very
convenient online unit converter. This tool is activated when the user presses the
[F6] key in fields of UnitOp dialog boxes and stream edit screens. To use this
feature the user should:
! Place the cursor in the input field, press the [F6] key and the appropriate list of
units will appear.
! Input the value in the desired engineering unit field.
! Press [Enter]. The program will convert the value in the different units available.
! Press [OK] .The value input by the user will be input into the field in the current
engineering unit profile.
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STEP 3: CREATING A FLOWSHEET
To simulate a flowsheet it is, of course, necessary to define the flowsheet. In CHEMCAD, this is done
graphically by selecting unit operations models (called UnitOps) from the library, placing these on the
flowsheet, then connecting them with streams. This creates an object-oriented drawing around which
the flowsheet specification is organized.
Flowsheet creation can only be done in the Edit Flowsheet mode. The presence of the graphics palette
indicates that you are in this mode. Whenever you start a new job, CHEMCAD automatically places you
in this mode. To switch out of it (into the Simulation mode) click the Run Simulation command on the
menu bar or the S/G power button on the Toolbar.
All graphics functions are performed using the palette. For a full description of these commands and
their use, see “How to Draw a Flowsheet”.
STEP 4: SELECTING COMPONENTS
CHEMCAD is supplied with a physical properties database of about 2000 components. These
components range from hydrocarbons, to chemicals, to ions, to solids. The data is gathered from a
variety of literature sources. All components have enough data stored to model the types of applications
for which they were intended, but no component stores data for every physical properties item in the
database. The user may review the data stored for each component using
ThermoPhysical\Databank\View-Edit command.
The user cannot change data in the CHEMCAD physical properties database. If the user wishes to edit
the CHEMCAD supplied component data, he/she must first copy the data into a local user database
where it will be assigned a new ID number. Data stored under the new ID numbers can be edited using
the View-Edit Properties option mentioned above.
If data for a given component is not available in the CHEMCAD database, the user has the following
options:
1. Look up and enter the data manually using the View-Edit Properties option mentioned above.
2. Instruct CHEMCAD to estimate the properties using either the pseudo-component (hydrocarbon) or
the group contribution (chemicals) methods. These options can be exercised using the New
Component option on the Databank menu under the ThermoPhysical command on the menu bar.
3. Regress raw data using the Pure Regression option under the Tools command.
The physical properties data supplied in this fashion will always be stored in one of the user databanks.
To facilitate physical properties data management on the organizational level, the CHEMCAD Suite
recognizes three types of physical properties databanks: the CHEMCAD databank, the local user
databank, and the organizational (central) pool databank. The CHEMCAD databank is located in the
CC5 directory.
User databanks are located either in the CC5DATA directory or in the flowsheet subdirectory. The pool
databank is located in the CC5 (CHEMCAD program) directory on the LAN server. Components stored
in the CHEMCAD databank have ID numbers from 1 – 5,000. Those in the pool databank have ID
numbers from 6,001 – 8,000. Those in the local user databanks have ID numbers from 8,001 - 9,999.
The ID numbers 5,001 – 6,000 are reserved for pseudo-components generated from distillation curves.
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Components are selected for a particular job using the Component List dialog box. By selecting the
Component List option under the ThermoPhysical command on the menu bar.
See “How to Select Components for the Component List” for details.
STEP 5: SELECTING THERMODYNAMIC OPTIONS
The phase equilibrium behavior of mixtures is simulated using K-value and enthalpy (H) models. The
proper K-value and H models for a given application depend upon the nature of the solutions (both vapor
and liquid) formed at the system temperature and pressure. This in turn depends upon the components
in those solutions. CHEMCAD offers a variety of K and H models to handle a wide range of mixtures.
Applications include ideal and regular solutions, polar solutions, electrolytes, polymer-solvent mixtures,
vapor phase association, miscibility gaps, crystallization, and supercritical extraction among others.
K-value models include:
• Equations-of-state
• Activity coefficient models
• Vapor pressure models
• Electrolyte models
• Empirical models
• Special models for polymers, sour water, amines, glycol’s, etc.
Enthalpy models include:
• Equations-of state
• Latent heat
• Electrolyte
• Heat of mixing
• Empirical methods
• Special systems
The user may add his/her own K and/or H models if desired.
To assist the user in making K and H model selections, CHEMCAD provides the ThermoWizard option,
which is automatically launched when the user first selects the components for the job but can also be
found under the ThermoPhysical command on the menu bar.
K-value and enthalpy model selections are made using the K-value Options dialog box and the
Enthalpy Options dialog box respectively. These dialog boxes are called by selecting the K-value and
Enthalpy options under the ThermoPhysical command on the menu bar. Please see “How to Select
K-value Options” and “How to Select Enthalpy Options” for details.
Many K-value methods require the use of fitting parameters called BIPs (binary interaction parameters)
to achieve adequate accuracy. BIPs quantify the interactions between two different compounds. These
must be correlated with experimental data using a regression facility. For certain equations (NRTL,
UNIQUAC, Wilson, SRK, Peng-Robinson, BWRS, ESD, SAFT, MNRTL and Pitzer) CHEMCAD
maintains a database of BIP’s. It is not practical, however, for this database to support the universe of
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possible combinations of molecules. Therefore, CHEMCAD provides two facilities for handling gaps in
BIP data:
1. Equilibrium data regression facilities. These are found under the BIP Regression and Electrolyte
(Regression) options under the Tools command on the menu bar.
2. Activity coefficient estimation using the UNIFAC group contribution method.
STEP 6: INPUTTING FEED (AND CUT) STREAM DATA
In any simulation problem, all feed streams must be completely defined before the calculation can begin.
For a stream to be completely defined there must be enough information present to calculate the
enthalpy. For mixtures, this requires the composition plus any two of the temperature, pressure, or
vapor fraction. For pure components that are superheated or subcooled, temperature and pressure
must be specified. For pure components that are saturated or two phases, it is necessary to define the
composition and the vapor fraction plus either the temperature or the pressure. By convention,
CHEMCAD does not permit the user to input the enthalpy of a stream.*
Total stream flowrates are defined in one of two ways.
1. If the composition is given in mole fractions, mass fractions, or volume fractions, then the user must
enter the total flowrate.
2. If the composition is given in any other units, then the total flowrate is the sum of the component
flowrates.
In certain simulation problems the cut streams must be defined or convergence cannot be achieved.
This normally occurs when the cut stream (or some stream down stream of it) feeds a unit operation,
which cannot converge if its inlet is empty. For example, if the top stream to a reboiled absorber is a
recycle cut stream, then the absorber will not be able to converge during the first recycle iteration unless
an estimate of this stream is given. This in turn leads to convergence failure for the recycle loop itself.
Feed streams and cut streams are both entered using the Edit Streams dialog box. This dialog box is
called by double clicking on the stream while in the Simulation Mode.
See also: “How to Define Feed Streams”.
* There is one exception to this rule. If all other fields are blank (i.e., composition, T,
P, and V/F are not given), then the enthalpy may be specified. This is useful for
defining heat duties in certain situations.
STEP 7: SPECIFYING UNIT OPERATIONS
Unit operations models (or UnitOps) represent process equipment. These UnitOps receive feed or
materials data from their inlet streams, operate on those streams by executing their equations, and then
write the results to their outlet streams and, in the case of non-stream results, to its UnitOps parameter
list. Since CHEMCAD UnitOps are flexible in their capabilities, the user must tell the program exactly
how each is to operate by defining certain input parameters. These parameters are entered using a
dialog box specific to the UnitOp, and are saved by the program in the same parameter list mentioned
above. This parameter list, together with its inlet and outlet streams contains all of the information, both
input and output, associated with a particular UnitOp.
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With a few exceptions, each unit operation adds one or more degrees of freedom to the calculation when
it is placed on the flowsheet. Each degree of freedom requires the user to make one (non-pressure)
specification in order for a unique solution to exist. Since CHEMCAD is a modular sequential simulator,
it requires that specifications be made in the UnitOp, which added the degree-of-freedom. For example,
an HTXR (heat exchanger) unit adds one degree-of-freedom to the flowsheet, so one specification must
be made in the HTXR dialog box.
Some UnitOps create a different number of degrees of freedom in different situations. CHEMCAD
knows how many specifications are required for each UnitOp in all situations. It will tell you if you are
under or over specified when you try to save the UnitOp data.
The complete CHEMCAD process simulation suite provides a library of about 60 unit operations. The
user may add his/her own UnitOps to the library as desired.
For the details of UnitOps input, see “How to Specify Unit Operations”.
STEP 8: RUNNING THE SIMULATION
These are two ways to run a simulation in CHEMCAD:

• One is to click on the RUN command on the Menu Bar. The Run Menu will appear enabling
you to run all or part of the flowsheet.
• Another is to click on the RUN power button on the Tool Bar. This will execute the entire
flowsheet.
It is also possible to run one unit at a time by right clicking on the desired UnitOp. A menu will appear
and one of the options will be to Run this unit.
CC-STEADY STATE and CC-BATCH applications are executed using the steady state command(s).
See also:
• “Running Simulations - An Overview”
• “Running Steady State Simulations”
STEP 9: REVIEWING THE RESULTS
Simulation results are reviewed interactively using the Results and Plot commands on the menu bar.
The Results command displays results in tabular text format. All Results displays are in Wordpad. The
Plot command displays results in graphical format in a graphics-editing window. The available types of
information and the basic layout of that information are determined by CHEMCAD. The specific
information and its specific format are user specified.
Results outputs are displayed in Wordpad and can be printed from that program. Plot results are sent
to a plot window and may be printed to available printers using the CHEMCAD print facilities.
See also:
• “How to View Stream Compositions”
• “How to View Stream Properties”
• “How to Plot”
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STEP 10: PRODUCING REPORTS AND PFD’S
For the purposes of formal documentation, the CHEMCAD Suite offers two facilities: the Report and the
PFD. The Report is for tabulated results. The PFD (Process Flow Diagram) is a drawing, which displays
the flowsheet heat and material balance, and any additional information the user desires.
See also:
• “How to Create Reports”
• “How to Create PFDs”
COACH
In order to make the use of the program easier, besides Help, CHEMCAD provides the user with an on-
line assistant called “Coach”. Coach is accessed by using the Help command. When this is done the
screen splits as shown:
Selecting one of the options at the right will display a set of instructions for performing the desired
operations. If the first level of instructions is not detailed enough, the user may click on any of the
instructions listed and a more detailed explanation of how to perform that step will appear. It is also easy
to move back and forth through the display hierarchy.
Coach facilities are provided for all of the major features of CHEMCAD.
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GETTING STARTED
The first time you run CHEMCAD, a “Report Viewer Setting” screen will appear as shown below:
This screen allows you to specify where reports are sent. You must locate the programs on your
machine using the Browse buttons. For reports, you may use either Microsoft Word or WordPad. For
viewing smaller data output (like stream data, tower profiles, etc.), you may only use Microsoft WordPad.
First, click the Browse button for the report viewer. This will bring up a dialog box similar to this one:
From this screen, you can navigate (by clicking on the appropriate drive/folder) until you reach the
correct directory. For Microsoft Word, this is typically \Program Files\Microsoft Office\. For Microsoft
Wordpad, this is typically \Program Files\Accessories\. Once you see the Microsoft Word or Wordpad
shortcut, double click it to select it. You will return to the Report Viewer Setting dialog box. Repeat the
procedure for the simple file viewer and you are finished.
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The CHEMCAD main window will appear like this:
Title Bar
Menu Bar
Toolbar
Status Bar
are:
File This command is used to open jobs, create new jobs, access print and
report setup, and manage the license configuration.
License This command is used to configure license, update dongles, authorize
special licenses.
View This command is used to turn on and off the tool and status bars.
Help This command is used to access CHEMCAD’s help system.
The white area, which constitutes most of the screen space, is inactive at this level, but contains the
license agreement for CHEMCAD. It is important that you read and understand this agreement.
The last line of the CHEMCAD window is called the Status Bar.
The Top Level Window is only one of the windows available in the program. CHEMCAD’s menu
structure changes when you load or create a job. In the course of this tutorial, you will be introduced to
the most important of these menu functions and their use.
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HOW TO START A NEW JOB
To start a new job you must select the New Job function on the File menu (or click the New Job button
on the toolbar), specify a name to save the job under, and click the Save button. When this is done, you
are ready to begin working in your new job and its flowsheet.
BRIEFLY
1. Click the New Job button on the Top Level toolbar.
New Job
The Save As dialog box will appear.
2. Type the job name in the field provided.

3. Click the [Save] button.
4. The Unit Operation palette appears and you are ready to begin building the flowsheet.
DETAILS
1. Call the New Job dialog box. There are two ways to do this:
a. From the Top Level Window menu bar. The File command is used for this. To open the File
menu, you may:
• Click the File command, or
• Push [ALT + F]
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The following menu will appear:
Now choose the New Job option by:

• Clicking New Job, or
• Pressing the [N] key.
• Pressing Ctrl+N
The Save As dialog box will open (see above).
b. From the Top Level toolbar click the New Job button on the Top Level toolbar. The Save As
2. Type the new job name in the field provided.
The Save As dialog box prompts you to enter a new job name. The job name may be any
alphanumeric name.
Once the name has been entered, close the dialog box by clicking the Save button.
The Unit Operation Palette will appear and you may begin working with your new job.
HOW TO SELECT FLOWSHEET ENGINEERING UNITS
To select engineering units for a flowsheet, you must select the menu option Format and then select the
option Engineering Units. This will bring up the following dialog box:
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RESETTING CURRENT UNITS TO A PREDEFINED PROFILE
To select an engineering units profile for a flowsheet:

1. The Format command on the menu bar. The following menu will appear.
2. Select the Engineering Units option from this menu. The Engineering Units Selection dialog
box will open.
3. Press one of the four buttons, English, ALT SI, SI, or Metric. Any of these buttons will
automatically reset all of the options on the page to the selected profile.
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Engineering
Units
Profiles
The ENGLISH system is the default profile.

EDIT CURRENT ENGINEERING UNITS PROFILE
To select or change engineering units one by one, you must select the unit that you would like to change
by clicking the drop down menu box you intend to change. When this occurs you will be presented with
a list of alternatives, and you simply click on the units of your choice. For example with Mass/Mole:
Options
Make all of the necessary edits in this manner. When all desired selections have been made, close the
dialog box by clicking the [OK] button.
Note: If you click one of the pre-defined profile buttons after you have made
changes to individual unit settings, you will lose the changes you made.
CREATE A DEFAULT ENGINEERING UNITS PROFILE
If you would like to create an engineering units profile that you can use in all or some of your other jobs,
you may do so in the following manner.
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1. Select the Engineering Units Selection dialog box as detailed above.

2. Make the appropriate changes to the engineering units using the method described above.
3. Select the SaveProfile button to save the profile. You may exit the screen now by pressing the
Save button.
4. The next time you want to use the profile you created here, you simply go to the Engineering Units
Selection dialog box, and then select the LoadDefault button.
CREATE A USER ENGINEERING UNITS PROFILE
If you would like to create an engineering units profile that you can use in all or some of your other jobs,
you may do so in the following manner.
1. Select the Engineering Units Selection dialog box as detailed above.
2. Make the appropriate changes to the engineering units using the method described above.
3. Enter the name of the profile into the field next to the Save Profile button.
4. Click the Save Profile button to save the profile. The new profile is now saved and available for
future use. You may exit the screen now by pressing the Save button.
5. The next time you want to use the profile you created here, you simply go to the Engineering Units
Selection dialog box, enter the name of the profile in the field next to the Save Profile button, and
then select the Load Profile button.
GRAPHICS COMMANDS – AN OVERVIEW
The CHEMCAD graphics functions are used to:

• Draw flowsheets
• Plot the results of calculations
• Create process flow diagrams
Each of these operations is performed in different types of CHEMCAD windows:
• Flowsheets are drawn in the CHEMCAD window called the Edit Flowsheet Window sometimes
called the Edit Flowsheet Mode.
• Plots are displayed and edited in Plot Windows.
• Process flow diagrams are created in the PFD Window.
While there are many graphics commands common to all of these windows, each window also has
unique commands and facilities specific to its purpose. An overview of each of these windows is
provided below. A description of the common graphics commands follows the windows descriptions.
DRAWING FLOWSHEETS IN THE EDIT FLOWSHEET MODE

The Edit Flowsheet Mode is the main CHEMCAD graphics window. This mode is used only for
flowsheets. Simulation input, calculation, and reporting is done in the Simulation Mode of CHEMCAD.
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This section will be concerned only with those graphics commands and features that are used to draw,
embellish, and edit the flowsheet.
The main graphics features and concepts of the Edit Flowsheet Mode are:
1. The primary tool for drawing flowsheets is the Main Palette. It contains the UnitOp icons, the
stream drawing function, the text function, and several other graphic facilities.
2. To use the Main Palette, you must be in the Edit Flowsheet mode. Being in the Edit Flowsheet
mode also activates several other drawing capabilities.
3. Other menu bar commands which are sometimes used in the process of drawing and editing
flowsheets are:
• The Edit command which provides the functions Redraw, Undo, Redo, Cut, Copy, Paste,
Delete, Select All, Create DXF, Metafile to Clipboard, and Symbol Builder.
• The View command, which provides the functions, Zoom, Toolbar, Status Bar, Main Palette,
Grid Visible, Change Grid Size, Show Page Bounds, and Stretch Proportionately.
• The Format command containing Bring to Front, Send to Back, Fill Pattern, Pen Style,
Arrowheads, Color, Font, Align, and Import Bitmap.
4. Object oriented graphics editing capabilities are accessed using the Edit Object menu. You open
this menu by right clicking on the object to be edited.
GRAPHICS FEATURES OF THE PLOT WINDOW
You enter a plot window from the Simulation Window using the Plot command. This means you never
enter an empty plot window. There is always a display present and the purpose of the Plot Window is
to enable us to view and edit the plot.
The main features of the Plot Window are:
1. The menu bar offers the following graphics commands:
• The Edit command, which provides the functions Undo, Cut, Copy, and Paste.
• The View command, which enables the user to toggle the Toolbar, and the Status Bar on and
off.
• The Graph command which contains the Edit, Zoom Out, log Y, log X, linear Y, linear X, Data
to EXCEL CSV file, Data to EXCEL (; delimeter), Hide data points, Show data points, and Edit
titles commands.
2. Zooming is done differently in the Plot Window. Please refer to the section on How to create a
plot to learn how to use this feature.
3. Plot editing, other than changing labels and titles, is done using the Chart Explorer which is
accessed via the Graph command on the menu bar. The Chart title, x axis title, and y axis title may
be changed using the Graph\Edit titles command.
USING THE PFD WINDOW
The PFD Window is used to create process flow diagrams.
The main features of the PFD Window are:
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1. The process flow diagram always starts with the flowsheet just as it is in the Simulation Window.
2. The flowsheet in the PFD Window is treated as a collection of objects, not as a single object as in
past versions of CHEMCAD. This means that the objects may be individually moved, stretched, and
rotated just as in other windows.
3. Special functions are provided to enable the user to quickly and easily place customized stream
data boxes and UnitOp data boxes on the drawing. These functions are found under the Format
command on the menu bar when the Main PFD option is selected from the Output menu.
4. A special PFD Palette is provided to enable the user to draw and place text on the PFD. This
palette is accessed when the Main PFD option is selected from the Output menu.
5. The Edit command on the menu bar provides the Redraw, Undo, Redo, Cut, Copy, Paste, and
Delete functions.
6. Right clicking an object in the PFD Window calls the same Edit Object menu used in the Run Edit
Flowsheet mode of the Simulation Window.
THE EDIT FLOWSHEET MODE
To draw a flowsheet you must be in the Edit flowsheet mode of the Simulation Window. Whenever
you start a new job, you are automatically placed in this mode. You will know you are in the Edit
flowsheet mode by the following:
1. If the fifth command (from the left) on the menu bar is the Run Simulation command, then you are
in the Edit flowsheet mode (you click the Run Simulation command to switch to the Run
Simulation mode).
2. If the Main Palette is present, you are in the Edit flowsheet mode. However, if the Main Palette is
not present, you may still be in the Edit flowsheet mode. Commands are available to hide it while
still drawing the flowsheet.
While in this mode, certain commands and functions will be available which are unique to drawing
flowsheets. These are:
1. The Edit Object menu (obtained by right clicking an object), presents a different set of commands.
Edit Object commands in the Edit Flowsheet mode are strictly graphics oriented, while these
same commands in the Run Simulation mode are strictly simulation oriented.
2. More Edit commands are available in the Edit Flowsheet mode.
3. The ThermoPhysical, Specifications, Run, Results, Plot, Output, Sizing, and Tools commands
are restricted in the Edit Flowsheet mode.
THE MAIN PALETTE
The graphics palette is used to select unit operation icons, draw streams, create objects, put text on the
drawing, and generally perform the creation of the flowsheet. The Main Palette is displayed only when
you are in Edit Flowsheet Mode.
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The Main Palette consists of a set of squares arranged contiguously in a block.

Each square contains a symbol indicating its function. Most are UnitOp icons, but others enable the user
to:
• Draw streams
• Place text on the drawing
• Draw objects (rectangles, circles, lines, etc.)
• Rotate objects already on the drawing; and

• Re-invoke the arrow cursor
These functions are indicated below:
In addition, you should note the following about the Main Palette:
• Pointing to a box with the cursor will causes a small descriptive label to appear which will
indicate to you what each box represents.
function. For instance, to place a heat exchanger UnitOp icon on the flowsheet, you start by
clicking on the heat exchanger square.
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sub-palette to disappear.
• The master palette may be switched on and off using the View/Main Palette command, or by
switching to Run Simulation mode.
• The size and shape of the main palette can be controlled using the View/Palette Settings
command.
• On the icon display, inlets are indicated by small blue squares and outlets by small red squares.
SUB-PALETTES
Since each unit operation can be represented by more than one icon, each unit operation square on the
Main Palette has one or more sub-palettes from which the icon options can be selected. Sub-palettes
are called by right clicking on the appropriate square on the Main Palette. Therefore, to view all of the
available heat exchanger icons, you would first point with the cursor to the heat exchanger square on the
Main Palette, then press the right mouse button. Then all available heat exchanger sub-palettes will
appear.
Rotate Objects
Right-click the
heat exchanger
square
The heat exchanger sub-palette will open:
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If user added icons exist, then they will appear in a second sub-palette and both sub-palettes will appear.
The desired UnitOp icon is selected by left clicking on the appropriate square of the sub-palette.
It is possible to have sub-palettes from different unit operations displayed at the same time. There is no
limit to the number of sub-palettes, which may be simultaneously displayed.
The sub-palette(s) disappears when:
• A selection is made from it; or
• The user right clicks on the same square or the Main Palette, which made the sub-palette
appear.
Sometimes the icon displayed on the Main Palette is the icon the user wants to use. In this case it is not
necessary to call the sub-palette(s). Simply left click the desired square and place the icon on the
flowsheet.
THE SIZE AND SHAPE OF THE PALETTES
The user may specify the size and shape of the main and sub palettes by following this procedure:
1. Click the View command on the menu bar.
2. The View Menu appears, select the Palette Settings option;
3. The Palette Settings dialog box will appear like so:
Selects Specifies initial

palette size Main Palette
from three position
options
Specifies initial
sub-palette
position
Specifies number
of columns on Specifies number
the Main Palette of columns of the
sub-palettes
Using these options, the user can make the palettes square or thin, small or large, etc.
HIDING AND CALLING THE PALETTES
The Graphics Palette can be switched on and off in four ways. These are:
1. By switching in and out of the Edit Flowsheet Mode using the Edit Flowsheet/Run Simulation
command on the menu bar. If the command Run Simulation is currently displayed, then the
program is in the Edit Flowsheet Mode. Clicking on the Run Simulation command will switch the
program into the Run Simulation Mode. When this occurs the Run Simulation command will
disappear from the menu bar and the Edit Flowsheet command will appear in its place.
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2. By switching in and out of the Edit Flowsheet Mode using the S/G button on the toolbar. If the
command Run Simulation is currently displayed on the menu bar, then the program is in the Edit
Flowsheet Mode. Clicking on the S/G button will switch the program into the Run Simulation
Mode. When this occurs, the Run Simulation command will disappear from the menu bar and the
Edit Flowsheet command will appear in its place.
3. The palette can be switched on and off while remaining in the Edit Flowsheet Mode using the
Component Palettes button on the toolbar.
4. The palette can be switched on and off while remaining in the Edit Flowsheet Mode using the
View/Main Palette, that is:
• Click the View command on the menu bar. The View menu will appear.
• Toggle the palette on and off by clicking on the Main Palette option. The presence of a check
mark by the Main Palette option indicates that the palette is “on”, i.e., to be displayed. If the
check mark is absent, then the palette is to be hidden even while in the Edit Flowsheet Mode.
MOVING THE PALETTES
Palettes in CHEMCAD can be moved like a Windows dialog box. Specifically; to move a palette,
1. Point to the solid bar across the top of the palette,
2. While holding down the left mouse button, drag the palette to the new position.
DRAWING WITH THE PALETTE
The palette provides facilities for drawing any of the following:

Line For drawing straight lines segments
Rectangle For drawing rectangles
Ellipse Draws ellipses and ellipse segments
Polyline Draws a series of connected lines
Polygon Draws multi-sided objects
Text Puts text strings on the drawing
Symbol Places previously prepared symbols and icons on the drawing
DRAWING LINES
Procedure:
1. Open the graphics palette.
2. Click on the Line square on the palette. The palette will close and the drawing cursor will appear.
3. Point to the starting point of the line segment.
4. While holding down the left mouse button, drag the cursor to the end point of the line.
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5. Release the mouse button. The line will be complete and the palette will reopen.
DRAWING RECTANGLES
Procedure:
2. Click on the Rectangle square on palette. The drawing cursor will appear and the palette will close.
3. Point to one corner of the rectangle.
4. While holding down the left mouse button, drag the cursor to the opposite corner of the rectangle.
5. Release the mouse button. The rectangle will be complete and the palette will reopen.
DRAWING ELLIPSES
Procedure:
2. Click on the Ellipse square on palette. The drawing cursor will appear and the palette will close.
3. Point to the location of one end of the ellipse or ellipse segment.
4. While holding down the left button on the mouse, move the mouse around until the ellipse is the size
and shape desired.
5. Release the mouse button. The ellipse will be complete and the palette will reopen.
DRAWING POLYLINES
Procedure:
2. Click on the Multiline square of the palette. The drawing cursor will appear and the palette will
close.
3. Point to the starting point of the first line segment and click one time.
4. Move the cursor to the end point of the first line segment and click one time. The first line segment
will be complete.
5. Move the cursor to the end point of the second line segment and click one time. The second line
segment will be complete.
6. Repeat step 5 for all but the last segment.
7. For the last line segment, point to the end point and double click. The polyline will be complete and
the palette will reopen.
DRAWING POLYGONS
Procedure:
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2. Click on the Polygon square of the palette. The drawing cursor will appear and the palette will
close.
3. Point to the starting point of the first line segment of the polygon and click one time.
4. Move the cursor to the end point of the first line segment and click one time. The first line segment
will be complete.
5. Move the cursor to the end point of the second line segment and click one time. The second line
segment will be complete and a line will appear between the end point of the second segment and
the starting point of the first segment.
6. Repeat step 5 for all but the last segment.
7. For the last line segment, point to the end point and double click. The polygon will be complete and
the palette will reopen.
TEXT
Refer to the section “How to place text on a drawing”.
HOW TO PUT TEXT ON A DRAWING
Text may be placed on a flowsheet or PFD using the text facility on the graphics palette.
Text
To place text on a graphic:

1. Select the text tile from the palette. The palette will disappear and the text cursor will appear.
2. Identify the left-hand location for the text by pointing and clicking with the cursor.
3. Type in the desired text. The text may be as long and as many lines as desired.
4. When finished typing the text, double click on some unoccupied spot on the drawing. The palette
will reappear.
The text font size and style is controlled using the Format Command.
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THE FORMAT COMMAND
The Format command is used to specify the style and color of certain graphics objects used in
CHEMCAD. It is also used to import bitmaps into CHEMCAD drawings. Selecting the Format
command will open the Format menu that offers the following graphics features:
Bring to Front Places an object in the foreground.
Send to Back Places an object in the background.
Fill pattern When a closed object is drawn, the internal area of that object can have
a user selected fill pattern. This command is used for that purpose.
Pen style For selecting the pattern(s) to be used to create text and draw lines,
circles, etc.
Arrowheads User drawn lines may have arrowheads attached to them in a variety of
ways. This command enables the user to specify which arrowhead
method is to be used.
Color Controls the color of text, lines, foreground and background.
Font Controls text font (style) selection.
Align Helps position UnitOp symbols on the screen.
Import bitmap For using externally created graphics objects within CHEMCAD. This is
useful for importing logos, title blocks, etc.
Add Stream Box For putting a table of selected stream compositions, flows, and/or
properties on a PDF.
Add UnitOp Box For putting a table of parameters and calculated values associated with
a unit operation on the PDF.
Add TP Box For putting boxes containing temperature, pressure, and/or flowrate on
the streams of a PDF.
The Format Menu commands Engineering Units, Add Stream Box, Add UnitOp Box, Add TP Box
are discussed elsewhere because they do not apply to drawing a flowsheet.
BRING TO FRONT
When an object is in the "front", it will be superimposed over any other objects occupying the same
space.
SEND TO BACK
When an object is in the "back", it will be covered up if any other object occupies the same space on the
screen.
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FILL PATTERN
The internal area of a closed drawn object may be filled with a hatching pattern of the user’s choice. The
user may choose from any of the following options:
Changing fill patterns does not change the fill pattern of those objects, which have already been drawn.
It only specifies the fill pattern to be used when drawing new objects.
PEN STYLE
Lines, circles, squares, etc. are drawn with a pen or line style, which the user can control.
Options are:
ARROWHEADS
Lines, circles, etc. may be drawn with any of the following user specified arrowheads:
COLOR
Selecting this command calls the Color menu. This menu allows the user to:
• Select the pen color: The pen color is the primary line color. Since all filled objects are drawn
with a line, the pen color is also the primary color of the line forming the border of closed
objects. The word “primary” is used because where lines are not solid (i.e., where they are
made of dashes and dots), the pen color is the color of the dots and dashes themselves, and
the fill color is the color of the spaces between the dots and dashes.
The available pen colors are presented in a standard Windows Color Selection dialog box. The
user makes his/her selection by clicking on the desired color. A dashed line around the active
(selected) color indicates color selections. Use of custom colors is also possible.
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• Select the Foreground Fill Color: The foreground fill color defines the internal color of solid
closed objects. The available fill colors are presented in a dialog box similar to that described
above for pen colors.
• Select the Background Fill Pattern: The background fill color defines the color of all areas not
bound as solid closed objects or lines such as text, lines, semi-circles, etc. The available fill
colors are presented in a dialog box similar to that described above for pen colors.
THE PEN/TEXT COLOR

Selecting this option calls the Color dialog box. This dialog box displays the basic colors to serve as a
starting point for the creation of a custom color. The procedure is as follows:
1. The Basic Colors area shows more colors than are available in Colors dialog box. If you find a
suitable color in the grid, click on it to select it and then click on [OK] to close the dialog box. The
chosen color replaces the previously selected color.
2. If none of the basic colors is acceptable, click on the Define Custom Colors >> button. The dialog
box expands to show a color-editing area.
3. In the large color-editing area, drag the crosshair cursor to choose the desired color (it appears in
the smaller area below). It may be easier to select a basic hue in the color-editing area and then
use the slider bar at the far right to adjust to the desired color.
4. When satisfied, click on the Add to Custom Colors button. The new color appears in the area for
custom colors. Clicking the [OK] will retain the color in its custom color box, for future use. Note
that changes do not affect the colors of existing objects.
A custom color set remains active only with the current picture. When you open a different picture,
CHEMCAD uses the color set that was active when the picture was last saved. If you start a new
picture, CHEMCAD restores the standard, or default, color set.
THE FOREGROUND FILL COLOR
The Fill Foreground command operates exactly the same way as the Pen/Text color command.
Please refer to the above section for instructions.
THE BACKGROUND FILL COLOR
The Fill Background command operates exactly the same way as the Pen/Text color command.
Please refer to the above section for instructions.
FONT
The user may select from any of the standard Windows fonts for the text. Selecting the Font command
will call the Windows Font Selection dialog box.
ALIGN
This command is used to align UnitOp symbols relative to each other. It only works before the UnitOps
have been connected by streams. After a stream has been added to the flowsheet, the Align command
is inoperative.
IMPORT BITMAP
Bit maps may be placed on a drawing using the Format command on the menu bar. The procedure is
as follows:
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1. Click on the Format command on the menu bar. The Format menu will open.
2. Select the Import Bitmap option on the Format menu. The Open dialog box will open.
3. Identify the bit map file that is to be imported.
4. When the file name is displayed in the File name: field of the Open dialog box, click on the [Open]
button. The dialog box will close and the bit map object will be placed just to the right of the existing
flowsheet.
5. Click on the area just to the right of the flowsheet. The four object selection boxes will appear at the
corners of the bit map. The bit map is now an object within CHEMCAD and can be manipulated like
any other object.
HOW TO ROTATE AN OBJECT USING THE PALETTE
Certain objects within CHEMCAD can be rotated through any angle using the Rotate function on the
palette. All CHEMCAD objects can be so rotated except for streams and text. Imported objects such as
bit maps cannot be rotated.
The procedure for rotating an object is:
1. Click on the Rotate square on the palette. The palette will close and the rotate cursor will appear.
2. Point to the object that is to be rotated and hold down the left mouse button. A dotted rectangle will
appear around the periphery of the object and the four selection boxes will appear at its corners.
3. Keeping the left mouse button depressed, move the mouse around. The dotted rectangle will rotate
to indicate the new position of the objects.
4. When the final angle of rotation has been identified, release the mouse button. The object will rotate
to its new position. All streams attached to it will also rotate.
HOW TO MOVE, MODIFY, DELETE, OR FLIP OBJECTS
MOVING A SINGLE OBJECT
To move an object:
• Place the mouse arrow in the object
• Hold down the left button on the mouse. The four object boxes will appear
• With the left mouse button held down, roll the mouse and move the object to its new location,
then release the left button of the mouse. The object position will be changed.
MOVING MULTIPLE OBJECTS
To move multiple objects simultaneously:
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• Select the objects to be moved. Refer to “Selecting Objects” to learn how to select multiple
objects.
• Move the cursor to a position over one of the selected objects.
• Keeping the left mouse button depressed, move the mouse around. The selected objects will move
with it, while the rest of the objects remain in place.
• When the objects are in their final positions, release the mouse button.
PANNING THE FLOWSHEET
There are two ways to pan the flowsheet:

1. Select all the objects in the flowsheet then move them as described above.
2. Click the Pan overview button on the toolbar. A small window will open in the upper right hand
corner of the window. This window will contain a miniature copy of the flowsheet. Click and drag
this miniature flowsheet around the window. The flowsheet will move with it. When the final position
has been achieved, release the mouse button.
RESIZING
To resize an object; left click the object to select the object. The four corner object boxes will appear.
Place the arrow on one of the boxes. Hold down the left button of the mouse; and roll the mouse. The
object will change size.
DELETING
There are two ways to delete and object: right click the object with the mouse to open the Edit Object
menu and then select the Delete option, or by pressing the D key.
FLIPPING AN OBJECT’S Y-AXIS
To flip an object’s y-axis means to rotate it about the x-axis as shown:
! !
Original Flipped
To do this, open the Edit Object menu by right clicking that object with the mouse. Then select the Flip
Vertical Y axis option by clicking it with the mouse or by pressing the [V] key. Immediately upon
selection, the object will flip.
HOW TO COPY TO THE CLIPBOARD
USING THE METAFILE
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The metafile will copy the entire flowsheet to the clipboard. The procedure is:
1. Click on the Edit command on the menu bar. The Edit menu will open.
2. Select the MetaFile to clipboard option from the Edit menu. The flowsheet will be copied to the
clipboard.
USING THE COPY COMMAND
The copy command will copy selected objects to the clipboard. To use the copy command:
1. Select the objects to be copied. Refer to the “Selecting Objects” section of this Users Guide if you
do not know how to select multiple objects.
2. Click on the Edit command on the menu bar. The Edit menu will open.
3. Select the Copy command from the Edit menu. The selected objects will be copied to the
clipboard.
HOW TO GENERATE A DXF FILE
To generate a DXF file:

1. Select the Edit command from the menu bar. The Edit menu will open.
2. Select the Create DXF file option from the Edit menu. The DXF file will be written to the job
subdirectory and will have the name <Jobname>.DXF.
HOW TO DRAW A FLOWSHEET
Flowsheet creation involves placing unit operations on the screen and connecting them with streams.
The flowsheet specifies the equipment equations to be solved and what order they are to be solved.
Drawing a flowsheet involves the following steps:
1. Enter the Edit Flowsheet mode.
2. Place UnitOps on the flowsheet.
3. Connect the UnitOps with Streams.
4. Place text and symbols on the drawing (optional)
STEP 1: ENTER THE EDIT FLOWSHEET MODE
The Edit Flowsheet mode is the CHEMCAD graphics-editing facility specifically designed for drawing
flowsheets. If you are starting a new flowsheet, you will automatically be in the Edit Flowsheet mode
when you start a new job. If you are adding to an existing flowsheet, you may have to switch to this
mode by clicking the Edit Flowsheet command or the S/G button. Either way, whenever you enter the
Edit Flowsheet mode the Main Palette will appear.
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Each tile contains a symbol that indicates its function. Most of them represent unit operation icons, but
others enable the user to:
• Draw streams
• Place text on the drawing
• Draw objects (rectangles, circles, lines, etc.)
• Rotate objects already on the drawing and
• Re-invoke the arrow cursor
In addition to the palette you will also be using the View command whenever you are drawing flowsheet.
The View command is located on the menu bar and enables you to control a wide range of graphics
functions.
When you click the View command, a menu with the following options will open:
• Zoom Options– To zoom in and out on the flowsheet.
• Toolbar – To switch the toolbar on and off.
• Status bar – To switch the status bar on and off.
• Main Palette – To switch all open palettes on and off while remaining in the Edit Flowsheet
mode.
• Palette Settings – To specify the size and dimensions of the palettes.
• Grid Visible – To turn the drawing grid on and off.
• Change Grid Size – To specify the grid size.
• Show Page Bounds – Turns the page boundaries on and off.
• Adjust Page Size – Adjust the size of the total available drawing area.
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• Stretch Symbol Proportionately – Forces CHEMCAD to stretch the height and width by the
same percentage amount whenever an object is resized.
• Refresh Data Boxes – Updates the Stream, UnitOp, and TP boxes.
• TP Box Visible – Switches the TP boxes on and off.
The details of these commands are explained elsewhere in this guide.
Also available are the following toolbar buttons (from left to right across the toolbar):
New Closes the existing flowsheet and starts a new one.
Open Closes the existing flowsheet and opens another one.
Save Saves the flowsheet and all information associated with it.
Cut Deletes selected objects and places them on the clipboard.
Copy Copies selected objects to the clipboard.
Paste This power button is currently inoperative.
Print Print the flowsheet.
Zoom % Zoom in (or out) a specified percent on (or from) the drawing center.
Zoom In To zoom in on a specific area of the flowsheet.
Zoom out To zoom out a previous view or to 50% of the current view.
Zoom to Fit Zooms so that the entire flowsheet exactly fits on the screen.
Zoom In at a Point Zoom in a fixed percent at a specified location on the flowsheet.
Zoom Out at a Zoom out a fixed percent from a specified location on the flowsheet.
Point
Zoom Rectangle Zoom in on the area enclosed in a user drawn rectangle.
Pan Overview Pan the entire flowsheet
Graphics Palette Turns the palette(s) on and off even when you are in Edit Flowsheet mode.
S/G Closes the Edit Flowsheet mode and returns to the Simulation mode.
These are the tools available to create, edit, review, and print a flowsheet.
STEP 2: PLACE UNITOPS ON THE FLOWSHEET
Each unit operations model is represented on the flowsheet by one or more UnitOp icons. The
CHEMCAD Suite supplies a set of “standard” UnitOp icons, but users can create their own. All available
UnitOp icons are given a name, attached to a specific Unit Operations model, and included in the main
palette. This palette is called using the commands and buttons mentioned above.
Once a UnitOp icon is placed on the flowsheet, it becomes an object. All objects can be moved and
modified using standard Windows conventions.
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When a UnitOp is placed on the flowsheet, CHEMCAD automatically assigns it an ID number and a
label. ID numbers are numbered sequentially from 1 and are set inside a small circle that is always
placed just to the upper left of the icon. Labels, which may be up to 12 characters, are blank in the
default condition, and are placed just above the UnitOp number circle. ID numbers and labels are
objects themselves and can be moved and edited independently of their UnitOp icon and of each other.
However, ID number and label positions are considered by CHEMCAD to be relative to the UnitOp icon
itself. Therefore, moving a UnitOp icon also moves its ID number and label so as to maintain their
positions relative to the UnitOp.
For procedural details on adding UnitOps to a flowsheet, see:
• "How to Add UnitOps to the Flowsheet"
• "How to Move, Modify, Delete, or Duplicate Objects"
• "How to Create User Defined UnitOp Icons"
STEP 3: CONNECTING UNITOPS WITH STREAMS
A “Stream” in a process simulator is a list of numbers representing temperature, pressure, vapor fraction,
enthalpy and the molar flowrates of each of the components. They serve the following purposes:
1. They store some of the input and output for a unit operations module.
2. They connect one UnitOp to another in a particular order. In other words, the outlet stream from
one UnitOp becomes the inlet stream to another.
3. The pattern of their connectivity establishes the calculation order for the simulation.
Drawing streams on a flowsheet provides an "object" around which these functions can be organized.
In order to understand how streams are drawn in the CHEMCAD Suite, you should first understand that
every UnitOp icon consists of some combination of primitives plus “inlet” points and “outlet” points. All
streams going into a UnitOp must go to an inlet point. All streams leaving a UnitOp must come from an
outlet point. The position of these points is fixed by whoever builds the UnitOp icon. The CHEMCAD
Suite knows where these points are, which of them are inlets, and which are outlets. It will always snap
streams to one of these positions.
For convenience, the CHEMCAD Suites identifies inlet positions with blue dots and outlet points with red
dots on the UnitOps icon. When you look at the UnitOp icon on the main palette or the sub-palettes, you
will see these dots. When you place a UnitOp on the flowsheet, these dots will disappear because they
would look bad on a flowsheet drawing. Therefore, to help you find them when you are drawing a
stream, the cursor will switch a UnitOp’s dots on and will switch from a cross to a black arrow whenever
you are close to one of these inlet or outlet points. Clicking the left mouse button causes the end of the
stream to snap to the closest “lit” position.
When drawing streams, you may go from an inlet point to and outlet point or from and outlet point to an
inlet point. In both cases you begin the stream by clicking on the desired position when the black arrow
appears. To complete the stream you move the cursor (the black arrow) to an “opposite” position (if you
started the stream at an outlet point, then an inlet is an opposite position and vice versa). When you are
close to one, a label will appear describing the position. To finish the stream click the left mouse button
when this label appears. The stream will snap to this position and an ID number will be assigned to the
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stream. This ID number can be overridden if desired by right clicking on the stream and using the Edit
ID command on the menu, which appears.
To draw a stream:
1. Click the Stream button on the main palette. The palette will disappear and a small cross will
appear as the cursor.
2. Point to the desired position on the UnitOp. When the black arrow appears at the desired position,
press the left mouse button. The cursor will snap to this position.
3. Draw the stream over to the destination UnitOp. If multiple turns are necessary, click the left mouse
button to fix horizontal and vertical anchors points.
4. Point to the position on the UnitOp icon that you want the stream to go to. When the descriptive
label appears at the desired position, click the left mouse button. The stream will snap to this
position.
5. The stream is now drawn, but the Stream cursor is still active. Therefore, draw any additional
streams required using steps 1 – 4 above.
6. When finished drawing streams, press double click on an unoccupied part of the flowsheet. The
main palette will reappear.
Once a stream is placed on the flowsheet, it becomes an object. All objects can be moved and modified
using standard Windows conventions. For additional information about drawing streams, see:
• "Drawing Streams"
STEP 4: MODIFYING AND ADDING TO THE FLOWSHEET
Beyond just placing UnitOps and connecting them with streams, it is possible to add to and change the
flowsheet in the following ways:
1. Place primitives, including text, on the screen.
2. Create and add symbols (groups of primitives) to the flowsheet.
3. Move, stretch, modify, and/or delete any object.
4. Select color and fill schemes.
5. Select line patterns.
See also:
• "How to Move, Modify, Duplicate and Delete Objects”
• "How to Put Text on a Drawing or Plot"
HOW TO ADD UNITOPS TO THE FLOWSHEET
To add UnitOps to the flowsheet you must be in the Edit Flowsheet mode. If the Main Palette is
displayed, then you are in the Edit Flowsheet mode. If you are not in the Edit Flowsheet mode, you
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can get there by click the Edit Flowsheet option on the menu bar or by clicking the S/G button on the
toolbar.
Once the Main Palette is displayed, you must:
• Select a UnitOp icon from the palette, and
• Place the UnitOp icon on the flowsheet.
BRIEFLY
Call the Main Palette by switching to the Edit Flowsheet mode as explained above. Whenever you
start a new flowsheet, you will automatically be placed in this mode.
Point and click on the desired UnitOp square on the palette. The palette will disappear and a small,
square cursor will appear. This cursor is for the placement of the UnitOp icon on the flowsheet as
indicated by the one-line help at the bottom of the window.
Position the tip of the cursor where you want the icon to appear, and then click once.
DETAILS
Please note the following:
Since each unit operation can be represented by more than one icon, each unit operation square on the
Main Palette has one or more sub-palettes from which the icon options can be selected.
Sub-palettes are called by right clicking on the appropriate square on the Main Palette. Therefore, for
instance, to view all of the available heat exchanger icons, you would first point with the cursor to the
heat exchanger square on the Main Palette, and then press the right mouse button. Then all available
heat exchanger sub-palettes will appear.
If user added icons exist, then they will appear in a second sub-palette and both sub-palettes will appear.
The desired UnitOp icon is selected by left clicking on the appropriate square of the sub-palette.
It is possible to have sub-palettes from different unit operations displayed at the same time. Right
clicking on one UnitOp square, say a mixer square, and then right clicking on a different UnitOp square,
say a pump square, will cause both the mixer and pump sub-palettes to appears. There is no limit to the
number of sub-palettes, which may be simultaneously displayed.
The sub-palette disappears whenever a selection is made from it, or when the user right click on the
corresponding main palette tile again.
Sometimes the icon displayed on the Main Palette is what the user wants to use. In this case it is not
necessary to call the sub-palette. Simply left click the desired square and place the icon on the
flowsheet.
When the icon has been selected, the palette will disappear and the Add UnitOp cursor (a small square)
will appear.
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DRAWING STREAMS
To place streams on the flowsheet click the Streams tile on the Main Palette.
Strea
m
Tile
There are a few general rules to remember when drawing streams on the flowsheet:
Each stream goes from a source unit to a destination unit.
Each unit has inlet and outlet positions. These are established when the symbol is created. The
program always snaps streams to these positions. During the simulation a process stream always
"flows" from an outlet position on a source unit to an inlet position on a destination unit. When drawing
the flowsheet, a stream may be drawn in any direction: from an inlet position to an outlet position as well
as from an outlet position to an inlet position.
When starting a stream, the cursor will be a small cross. When the cursor get near an inlet or outlet
position, this cursor will convert to a black arrow. At the same time the UnitOp inlet and outlet points will
be deployed. When this occurs, you should left click the mouse to start the stream if that is the position
you desire.
When completing the stream, the cursor will remain as a black arrow. When the cursor is near a proper
inlet or outlet position, the UnitOp inlet and outlet points will appear and a label will appear. Obviously, if
a stream was started at an inlet point, it must be connected to an outlet point.
Once the desired position has been located (as indicated by the appearance of the label), you should left
click the mouse to complete the stream.
While drawing a stream, the palette will disappear. It will reappear only when you left click somewhere
on the flowsheet, which is not a UnitOp inlet or outlet point. You are not required to click the stream
(link) icon square each time you begin a stream.
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You can alternate between placing UnitOps on the screen and connecting them with streams as long as
the above rules are followed.
The first time you change directions of a stream; CHEMCAD will let you do so without any problem.
Every additional time you change directions, you must first press the left button on the mouse to identify
the longitude or latitude through which you want the stream to pass. Doing this will create an anchor
point to fix the longitude or latitude on the screen.
DRAWING SIMPLE STREAMS (ONE OR LESS DIRECTION CHANGE)

To draw a simple stream with one or less direction changes, that is, a stream that does not require
anchor points, use the following procedure:
appear.
Move the cursor close to either an inlet point or an outlet point on a unit operation icon. When the cursor
switches to a black arrow, press the left button on the mouse.
Draw the stream over to an opposite point on another unit operation icon. In other words, if you started
with an inlet point on the starting unit operation, draw the stream over to an outlet point on the
destination unit operation icon, and vice versa. When the label for the desired point appears, press the
left button on the mouse. CHEMCAD will draw the stream directly to that point and will place a stream
ID number on the flowsheet.
CHEMCAD issues ID numbers sequentially. You may change it using the Edit Stream menu (right click
the stream) if you would like to do so.
DRAWING COMPLEX STREAMS (MULTIPLE DIRECTION CHANGES)
To draw streams that change direction more than once, use the following procedure.
appear.
Move the cursor close to either an inlet point or an outlet point on a unit operation icon. When the cursor
switches to a black arrow, press the left button on the mouse.
Draw the stream as you normally would, but before you make your second turn, move the cursor to the
longitude or latitude at which you wish to force the stream to pass through. Then click the left button on
the mouse. A small circle will appear indicating the position of the anchor point.
Repeat step 3 for each additional change in direction.
When desired, move the cursor close to the desired destination inlet or outlet point. When the label
appears, left click the mouse. The stream will then be complete.
HOW TO SELECT COMPONENTS FOR THE COMPONENT LIST
In order to select components for the component list, you must first call the Component Selection
dialog box, and then use that dialog box to select the components from those stored in any of the
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available CHEMCAD physical properties databanks. To call the Component Selection dialog box, you
must select it from the ThermoPhysical menu or click on the Define Components button on the tool
bar.
CALLING THE COMPONENT LIST DIALOG BOX
From the main menu bar:

a. Select the ThermoPhysical command on the main menu bar. You can do this two ways.
• Point and click ThermoPhysical with the mouse, or
• Press [ALT + L] on the keyboard.
The ThermoPhysical menu will open up like so:
b. Select the Component List option from the menu. This can be done in two ways:
• Point and click Component List with the mouse, or
• Press the [L] key (Note: press [L] not [ALT + L].)
From the Tool Bar:
Click on the Define Components button
USING THE COMPONENT LIST DIALOG BOX
The Component Selection dialog box looks like this:
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BRIEFLY
To select components from the component databank list in the right-hand window of the dialog box you
should:
1. Locate the desired component by scrolling through the list. You can scroll by using:
• the elevator bar
• the arrow keys
• the [PgUp] and [PgDn] keys
• the Search field in the lower center of the dialog box
2. Select the component by:
• highlighting it and clicking the Add button
• highlighting it and hitting the [Enter] key
• double clicking on the component
DETAILS
There are six (6) functional parts to this dialog box. These are:
1. The Selected Components area in the upper left portion of the dialog box. This area will display
the components that have already been selected (if any). This area is normally dormant, but it can
be activated by clicking anywhere on it. When active, a highlight will appear over one of the
components. The Selected Components area is activated only when you want to insert or delete
components.
2. The Component Databank area is in the upper right hand portion of the dialog box. This displays a
list of all the components in any of the databases, which are currently accessible to CHEMCAD.
The actual component selections are made from here either by double clicking on the component
desired or by highlighting it and pressing the Add button.
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The highlight can be moved by single clicking the mouse on the desired component; by using the
elevator bar; by using the arrow, [PgUp], or [PgDn] keys; or by typing in an identifying string in the
Search Component field described below.
Components with ID numbers between 1 and 5,000 are from the CHEMCAD Suite database.
Components 6,001 – 8,000 are from the corporate pool database. Components from 8,001 – 9,999
are from the local user database. Components 5,001 – 6,000 are for pseudo-components.
3. The Search Component option is in the lower right portion of the dialog box. Typing in this field
causes the program to scroll through the Component Databank list to find the alphanumeric string
you typed. Some strings are embedded in more than one component (e.g., "ethanol" is in methanol
and ethanol, as well as others). If the first component that the program finds is not the one you
want, you can then press the Next button to try the next component found. Continue until you find
the correct component.
4. The Add (Add new components) button is in the lower left-hand portion of the dialog box. This
option allows the user to add components to the bottom of the current job component list. You can
invoke this option by highlighting the desired component, then clicking the Add button with the
mouse or by pressing the alternate [A] key. Of course, an alternate way to add components to the
component list is to double click on the desired component.
5. The Insert button is in the lower left-hand portion of the dialog box just above the Search
Component field. This option allows the user to insert components from the database anywhere in
the current component list. To use this option, follow the procedure given below.
• Identify the position in the component list where you want the new component inserted. Do this
by highlighting the component which currently occupies that position.
• Select the new component from the Component Databank list.
• Click the Insert button. The new component will appear, highlighted, in the component list. All
components below the inserted component will move down one position.
6. The Delete button is in the lower left-hand portion of the dialog box. This option allows the user to
delete components from the component list. To use this option, follow the procedures given below:
• Highlight the component to be deleted.
• Click the Delete button or press the [Alt + D] key.
7. The Clear button simply deletes all of the components in the list at once.
When finished making selections, press the [OK] button to save your work or [Cancel] to cancel your
changes.
HOW TO SELECT K-VALUE OPTIONS
To make K-value model selections, you must call the K-value Options dialog box.
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BRIEFLY
1. Click the K-Value Power Button on the Tool Bar.
K-Value button
2. The K-value Options dialog box will appear.
3. Open the Global K-value Option list in the upper left by clicking on the field.
4. Scroll this list until the desired K-value model is displayed.
5. Select the desired model by clicking it with the mouse.
6. Make any supplementary selections (presented in the rest of the dialog box).
7. Close the K-value Options dialog box by clicking [OK].
8. You will be asked if you want to reinitialize all of the streams. If you are unsure, click [YES].
DETAILS
1. The K-value Option dialog box is called in this way:

From the main menu bar, select the ThermoPhysical command by clicking it with the mouse, or
pressing the [ALT + L] keys.
The ThermoPhysical menu will appear. From the ThermoPhysical menu, select the K-values
option by clicking it with the mouse, or pressing the [K] key.
The K-value Options dialog box will appear.
2. Description of the K-value Options dialog box options.
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Global K-value Options: This field provides a list of all the K-values models offered in the
CHEMCAD Suite. A selection from this list becomes the basic, global (i.e., applied to all UnitOps in
the simulation) K-value model for the active flowsheet. Certain options within the basic selection
can be invoked using the fields described below.
Procedure:
• To open the K-value models list, click on it with the mouse.
• The list is scrollable using the elevator bar, the [PgUp] and [PgDn] keys, and the arrow keys.
Scroll the list until the desired model is displayed.
• Select the desired model by clicking it with mouse, or by highlighting it, then pressing the
[ENTER] or [TAB] keys.
The following K-value dialog box options are choice boxes. Click the appropriate selection. (For a
description of how to use choice boxes in CHEMCAD, please refer to Using dialog boxes/Making
choice box selections.)
Ethane/Ethylene, Propane/Propylene
Allows you to select whether you want to use standard BIPs or specially fitted BIPs for the
ethane/ethylene and propane/propylene pairs when using the SRK or Peng-Robinson equations of
state. Typically, the special BIPs will give the best results near the critical points.
Vapor Phase Association
Certain compounds, especially carboxylic acids, have the tendency to dimerize or even polymerize
in the vapor phase. You can ask CHEMCAD to take this effect into account by activating this option.
Vapor Fugacity/Poynting Correction
When using a liquid activity coefficient K-Value method, you may treat the vapor phase as an ideal
solution or as a regular solution. The latter requires use of the vapor fugacity Poynting correction.
In the default condition, CHEMCAD assumes the vapor phase is an ideal solution. This is the No
Correction option. If you want the Poynting correction included in the calculation, you must select
the Correction option. In such cases, the vapor fugacity will be calculated using the SRK equation
of state. Typically, it is safe to ignore this correction at lower operating pressures.
Alpha Function
For SRK and Peng-Robinson EOS models, you are allowed to choose either the standard alpha
function or the newer Boston-Mathias alpha function. The default is the standard alpha function.
HOW TO SELECT ENTHALPY OPTIONS
To make enthalpy model selections, you must call the Enthalpy Options dialog box.
BRIEFLY
1. Click the Enthalpy button on the toolbar.
Enthalpy button
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2. The Enthalpy Options dialog box will appear.
3. Open the Global Enthalpy Option: field in the upper left by clicking on it. It should open up a list.
4. Select the desired model by clicking it with the mouse.
5. Make any supplementary selections (presented in the rest of the dialog box).
6. Close the Enthalpy Options dialog box by clicking [OK].
7. Upon exiting this dialog box, you will be asked if you want to reinitialize all of the streams (if any
exist). If you are unsure about this, click [YES].
DETAILS
1. The Enthalpy Option dialog box is called:
From the toolbar by clicking on the Enthalpy button, or
From the main menu bar select the ThermoPhysical command by:
- Clicking it with the mouse, or
- Pressing the [ALT + L] keys.
The ThermoPhysical menu will appear.
From the ThermoPhysical menu, select the Enthalpy option by clicking it with the mouse, or by
pressing the [E] key.
The Enthalpy Options dialog box will appear.
2. The Enthalpy Options dialog box options.
Procedure:
• To open the Global Enthalpy Options list, click on it with the mouse.
• Select the desired model by clicking it with mouse, or highlighting it, then pressing the [ENTER]
or [TAB] keys.
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Global Enthalpy Options: The Global Enthalpy option is a combo box. This field provides a list
of all the enthalpy models offered in CHEMCAD. A selection from this list becomes the basic, global
(i.e., applied to all UnitOps in the simulation) enthalpy model for the active flowsheet. Certain
options within the basic selection can be invoked using the fields described below.
Click the appropriate selection. (For a description of how to use combo boxes in CHEMCAD, please
refer to Using dialog boxes).
Ideal Gas Heat Capacity:
Choose between two equation forms (Polynomial or DIPPR) for calculation of ideal gas heat
capacity. A description of these forms is given in the on-line manual.
The remaining entries in Enthalpy Options dialog box are optional.
Use Heat of Solution File?
If you have a file that contains heats of solution data, then you must click on this field to inform the
program to look for the file with the HTS extension.
Use electrolyte enthalpy:
The electrolytes model contains an enthalpy model to compensate for heat of dissociation. This
check box allows the user to turn off enthalpy effects of dissociation if an electrolytes model is in
use. This setting has no effect on non-electrolytes models.
Clear all Local H Model?
A checkmark in this field will reset all local enthalpy models back to the global setting.
Specify Local H Model?
Allows you to select different enthalpy models for different unit operations in the flowsheet. A
checkmark in this field will allow you to pick individual equipment on the flowsheet and set specific
enthalpy models for each one.
Heat of Mixing by Gamma?
This option includes the heat of mixing in the heat balance. The heat of mixing is computed from
activity coefficient.
Compressed water pressure correction for steam table at very high pressure the enthalpy of
water requires some correction to the normal IFC equation which is normally used to calculate water
enthalpies. Under these conditions, this correction can cause a significant difference in the enthalpy
of a water stream.
HOW TO DEFINE THE FEED STREAMS
BRIEFLY…
1. Double-click on the desired stream (not the stream number 10 box). The Edit Streams dialog box
will appear.
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2. Complete the dialog box as required.

3. Save the data by clicking [OK].
DETAILS…
1. The Edit Streams dialog box can be called in ways:

• By double-clicking the appropriate stream on the flowsheet.
• By clicking the Edit feed streams button on the toolbar.
• By using the Specifications command on the main menu bar.
• By right clicking on the stream.
Double clicking the appropriate stream on the flowsheet will immediately call the Edit Streams
dialog box for the stream selected.
Clicking the Edit feed streams button on the toolbar will immediately call the Edit Streams
dialog box for every feed stream on the flowsheet.
Right clicking the streams a menu will appear. Select the “Edit Stream” option on the menu.
Using the Specifications command on the main menu bar to call the Edit Streams dialog box
is done by following the procedure given below:
Global Phase Option
The default, vapor/liquid/solid, does not account for the possibility that two liquid phases may be
present. If you want CHEMCAD to check for the formation of a second liquid phase, then the
vapor/liquid/liquid/solid option should be used. A K-value method that can predict two liquid phases
must be used in this case.
Water/Hydrocarbon Solubility
In the default condition, water will be treated as immiscible for K-value options SRK, PR, API SRK,
ESSO, and Grayson-Streed. In this case, the K-values for all the hydrocarbons present will be
calculated by the method selected, but the K-value of water will be calculated by a special routine
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that accounts for the solubility of water in the hydrocarbons. For all other methods, water is
considered to be miscible.
Salt Position for Wilson Model
Enter the position in the component list of the compound designated as the salt if using the Wilson
Salt Effect K-value option.
No. of BIP Sets
CHEMCAD allows you to have up to ten (10) sets of BIPs for each activity coefficient method. This
gives you the flexibility of using one set of BIPs in one section of a flowsheet and a different set in
another. A typical use of this would be when you know that two liquid phases exist in the condenser
of a distillation column. You can choose to use NRTL LLE BIPs in the condenser and NRTL VLE for
the rest of the column.
Default BIP Set
Defines the set to be used globally by the program.
Clear Local K Model?
Click on this field if you wish to reset ALL local K-value models back to the global K-value model.
Set Local K/BIP Model?
If you click on this field, the program will then go into an equipment selection mode when you close
the K-value Options dialog box. The user can then define what K-value model or BIP set is
applicable to the particular unit operation.
Set Tray BIP?
If the user clicks on this field, upon exiting the K-value dialog box, the program will go into selection
mode and allow you to choose one or more distillation towers from the flowsheet. It will then
present you with an input screen where you can enter a range of tray numbers and the BIP set that
applies to that range.
Set Henry’s Components
When using an activity coefficient model, the K-value for super critical components is calculated
using the SRK EOS (default) or the Henry’s Gas Law equation. Selecting this option allows the user
to identify which super critical components are to be handled by the Henry’s equation instead of by
SRK.
If this option is selected, a special dialog box will appear upon exiting the K-value Options.
• Select the Specifications on the menu bar command by:
- Clicking on it, or
- Pressing [ALT + S] on the keyboard.
The Specifications menu will appear.
• From the Specifications menu select either the Feed streams or the Select streams option
by clicking or by pressing the underlined letter.
Selecting the Feed streams option will immediately call the Edit Streams dialog box for every
feed stream on the flowsheet.
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Selecting the Select streams option will cause the Select Streams dialog box to appear. This
dialog box is used to identify the feed streams. This can be done either by using the mouse to
click on the desired streams, or by typing the stream ID numbers (separated by spaces) of the
flowsheet feed streams. If you use the mouse, the stream number will appear in the dialog box
field as you click each stream. When all the required streams have been selected, click the
[OK] button in the dialog box. The Edit Streams dialog box will appear.
2. Complete the dialog box:
Note the following points about this dialog box.
• The first field, called Stream Name allows you to enter a stream label or name.
Note: Entering and/or editing such stream labels can also be done a number of other
ways.
• The next four fields; temperature, pressure, vapor fraction, and enthalpy are the thermodynamic
properties of the stream. According to the Gibbs phase rule, once the composition is given,
specifying any two of the four thermodynamic properties of a mixture will define the other two.
Thus, defining the composition, temperature, and pressure uniquely defines the vapor fraction
and enthalpy (again, this is for a mixture only). Alternately, defining the composition, pressure,
and enthalpy will uniquely define temperature and vapor fraction.
CHEMCAD, however, by convention, does not permit this much freedom. Since
enthalpies are calculated relative to a datum, the calculation of any given stream
enthalpy is an involved process which is prone to errors. For this reason, CHEMCAD
does not permit you to enter stream enthalpy. (There is one exception to this rule;
when the total component flowrate of a stream is zero, entering an enthalpy in a
stream may serve as an alternative way of adding a heat duty to a unit.)
Therefore, to uniquely define any stream in the CHEMCAD Suite, the user must define
the composition of that stream, and any two of temperature, pressure, and vapor
fraction. This is for a mixture. For pure components, all three thermodynamic
properties are sometimes required.
• The fields Total Flowrate Units and Component Flow Units work together to provide
the user with a variety of ways to define stream compositions. If the Component Flow
Units are set to mole, mass, or volume fraction (which can be done globally or locally)
then the Total Flowrate Units menu will become available.
If Component Flow Units is set as a flow or amount option, then the total flowrate
becomes the sum of the component flowrates and the Total Flowrate Units menu will
“gray out” and therefore be unavailable for editing. In this situation, as the component
flowrate values are entered, they are automatically summed and the current sum is
displayed in the field labeled Total Flowrate.
• In the top left of the dialog box is the [Flash] button. Clicking this button at anytime
will cause the program to perform a flash calculation using the currently specified
composition and thermodynamic properties. This allows quick flash calculations to be
made without exiting the dialog box.
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• Fractions that do not sum to 1.0 are automatically normalized upon flashing or exiting
the dialog box.
3. Click the [OK] button. This will close the dialog box and simultaneously save the data. CHEMCAD
will automatically perform a flash calculation on the stream before saving the data.
HOW TO SPECIFY UNIT OPERATIONS
For each UnitOp in the CHEMCAD library, there is a corresponding, unique dialog box for specifying its
operation. These dialog boxes are the means by which:
1. The user provides the specifications necessary to match the degrees of freedom present in the
flowsheet. This step is necessary for a unique solution to exist.
2. Certain options, which are not essential to a unique solution, are exercised.
Therefore, before running a simulation, it is necessary that the relevant UnitOp dialog boxes be
completed properly.
For a description of each item of each UnitOp dialog box, please refer to the Help system.
CALLING A UNITOP DIALOG BOX
UnitOp dialog boxes may be called in the following ways:

1. Double-click the UnitOp icon itself on the flowsheet, or
2. Right click on the UnitOp and select the “Edit Unit Op Data” option from the menu that appears.
3. From the main menu bar:
• Select Specifications from the menu bar. The Specifications menu will open.
• Select the Select Unit option from the Specifications menu. The Select UnitOp(s) dialog box
and cursor will appear.
• Identify which UnitOp dialog boxes are to be called by clicking the UnitOp icons or by typing the
UnitOp ID number in the dialog box.
After all desired UnitOps have been identified, click [OK]. The first UnitOp dialog box will appear. Other
selected UnitOp dialog boxes will appear as the prior dialog boxes are closed. Appearance will be in the
order of selection.
RULES FOR COMPLETING THE UNITOP DIALOG BOXES
The rules for using UnitOp dialog boxes are described in the section “Using Dialog Boxes” of this
manual.
DEGREES OF FREEDOM AND UNITOP DIALOG BOXES
Generally speaking, each time a unit operation is added to the flowsheet, it adds one or more degrees of
freedom to the simulation. The number of degrees of freedom created depends upon the UnitOp itself.
Most UnitOps will create one, but many will add more. For each degree of freedom created, one
specification must be made for a unique solution to exist*.
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Since CHEMCAD is a modular sequential simulator, the specification must be made at the UnitOp that
created the degree-of-freedom. For example, a two-outlet distillation column with a condenser and
reboiler creates two degrees of freedom when added to the flowsheet. Therefore, two specifications
must be made in the column dialog box.
If the user provides either too many or too few specifications, CHEMCAD will issue an error message to
that effect when exiting the dialog box. Errors such as these must be corrected before the simulation
can be run.
As a guideline dialog boxes in the CHEMCAD Suite show critical data for UnitOps in green.
* These specifications must be other than pressure. Equilibrium based simulators such as
CHEMCAD assume the pressure is always known. Exceptions can and are made but these are
not the rule and must be uniquely handled.
HOW TO RUN SIMULATIONS IN THE CHEMCAD SUITE
There are four “categories” of simulation runs in the CHEMCAD Suite. These are steady state
simulation, optimization, sensitivity analysis, and dynamics simulation. All four are run from the Run
command on the menu bar.
• CC-STEADY STATE, CC-SAFETY NET, CC-THERM, CC-FLASH and CC-BATCH simulations
are run using the steady state run commands.
• CC-DYNAMICS (CC-ReACS and CC-DCOLUMN) simulations are run using the dynamics run
menu.
• Optimization will minimize or maximize an objective function.
• Sensitivity analysis will run parametric studies.
RUNNING STEADY STATE SIMULATIONS
To run the simulation, point and click on the Run command on the top-level menu or press the [ALT + R]
keys. This will cause the Run menu to open. This menu has the following options:
• Convergence
• Run All
• Run selected Units
• Recycles
• Calc sequence
• Optimization
• Sensitivity
• Dynamics
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The commands Optimization, Sensitivity, and Dynamics are described elsewhere. The remaining
commands Run All, Run selected Units, Recycles, and Calculating Sequence are concerned with
steady state simulation and are described below.
Run All This option will run the entire flowsheet.
Run Select UnitOps This option will permit you to specify which units are to be run. The units are
simulated in the order specified by the user.
Recycle This option permits the user to identify the calculation order of recycle
flowsheets.
Calc Sequence This option allows the user to specify his/her own calculation sequences.
Whenever you click one of the “run” commands, the following sequence of events is executed:
1. The program will immediately check the data and list any errors and/or warnings on the screen in a
message box. Errors are fatal and therefore indicate conditions which must be corrected before the
calculation can start. Failure to completely specify a unit operation is an example of an error.
Warning messages are not fatal and indicate conditions of which the user should be aware, but
which will not keep the simulation from proceeding. Failure to specify cut stream initial estimates is
an example of a condition, which will generate a warning message.
2. If the Display trace window option has not been activated, the program will proceed straight to the
calculations and when finished will display convergence or completion messages in a message
window or on the bottom line of the main CHEMCAD window.
If the Display trace window option has been activated on the Convergence dialog box, the
CHEMCAD Trace Window will open next. The CHEMCAD Trace Window, despite its name, is a
dialog box, not a window. Its’ purpose is two fold
• To display runtime messages
• To provide a means of stopping, starting, and pausing the simulation

The CHEMCAD Trace Window looks like this:
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You will notice that there are three buttons at the bottom of this dialog box. These are:
• The Go button starts and restarts the simulation calculations.
• The Stop button stops or pauses the simulation. Clicking this button will suspend the
simulation calculations. Once stopped, the simulation may be restarted by clicking the Go
button, or terminated by clicking the Close button. Whenever a simulation is restarted, it picks
up where it left off. It does not begin all over again.
• The Close button terminates the calculation (if it is in progress) and closes the CHEMCAD
Trace Window.
During the simulation, as the program moves from one unit to the next, messages will be displayed in the
CHEMCAD Trace Window. While the simulation is in progress, a steady stream of messages will
appear in this "window".
When the simulation is finished, the message "Run finished" will appear on the bottom line of the
CHEMCAD Trace Window dialog box. The dialog box will not close automatically, but will remain open
so that you can scroll and browse the runtime messages. After browsing, if you want to proceed, you
must click the Close button.
HOW TO REVIEW STREAM COMPOSITIONS
The overall procedure for viewing stream compositions (on the screen) is:
1. Select the Results command on the menu bar. The Results menu will appear.
2. Set the flow rate engineering units to be used to display the compositions. Clicking the Set Flow
Units option on the Results menu does this. The View Flow Rate Unit dialog box will appear.
This dialog box will display a list of options. Only one of these can be active at a time. The active
option will have a dot in the circle next to it. To change it, click on the circle for the desired option,
then close the dialog box.
3. Reopen the Results menu and highlight the Stream Compositions option. The Stream
Compositions menu will open.
4. Select one of the five options on the Stream Compositions menu. Each option is a unique way to
select the streams to be displayed, and each is executed a little differently. Details are provided
below under “Selecting Streams”.
5. Once the streams have been selected, their compositions will be displayed in a Wordpad window.
In this window, the results may be scrolled, printed, edited, or filed using Wordpad commands.
When ready close the Wordpad window by clicking the Close button.
SELECTING STREAMS
As item 4 above mentions, there are five options for selecting streams in the Results command:
• Select Streams
• All Streams
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• Feed Streams
• Product Streams
• UnitOp Streams
These options operate as described below.
1. Select Streams
Choosing this command invokes the Select Stream(s) dialog box. This dialog box contains a blank
field where the stream ID numbers are to be entered either by typing or by clicking the streams on
the flowsheet. Once the desired streams have been selected, the dialog box is closed.
2. All Streams
Selecting this option immediately displays the compositions of all the streams on the flowsheet.
These are displayed in a Wordpad window.
3. Feed Streams
This option automatically displays the compositions of all the feed streams of the flowsheet. These
are displayed a Wordpad window.
4. Product Streams
This option automatically displays the compositions of all the product streams on the flowsheet.
These are displayed in a Wordpad window.
5. Unit Streams
This option displays the compositions of all the inlet and outlet streams of a certain UnitOp. The
user must identify which UnitOp. When the Unit Streams option is selected, the Select UnitOp
dialog box appears. This dialog box contains a blank field where the UnitOp ID numbers are to be
entered either by typing or by clicking the UnitOps on the flowsheet. Once the desired UnitOps
have been selected, the dialog box is closed.
Clicking on the desired UnitOp with this cursor will cause the associated stream compositions to be
displayed in a Wordpad window.
HOW TO SET FLOW UNITS FOR RESULTS AND REPORTS
It is possible to view steam compositions and include stream compositions in reports using flowrate
units, which are different from those set for the simulation. The procedure for this is:
1. Select Results from the main menu bar.
2. The first item on the menu will be Set Flow Units. Select this command. The View Flow Rate Unit
dialog box will open.
3. Find the desired units on the list displayed.
4. Select the option by clicking on it or its radio button, then press [OK].
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HOW TO VIEW STREAM PROPERTIES USING THE RESULTS COMMAND
The overall procedure for viewing stream properties (on the screen) is:
1. Select the Results command on the main menu bar. The Results menu will appear.
2. Highlight the Stream Properties option of the Results menu. The Stream Properties menu will
open.
3. Select the Select Properties option from the Stream Properties menu. The View Property
Options dialog box will appear.
4. Select the desired properties and close the dialog box (see "Using the View Property Options
dialog box"). You will be returned to the main window.
5. Return to the Stream Properties menu and choose one of the five available options for choosing
streams. Each option is a unique way to select the streams to be displayed, and each is executed a
little differently. Details are provided above under "Selecting Streams".
6. Once the streams have been selected, their properties will be displayed as a report in a Wordpad
document. In this window, the results may be viewed, edited, printed, or filed. Operation of this
window is described elsewhere.
7. When ready, clicking the [Close] button closes the Wordpad document, and you are returned to the
CHEMCAD main window.
USING THE PROPERTIES OPTION DIALOG BOX
Selecting the Stream Properties options calls the View Property Options dialog box.
This dialog box offers two pages of property options. Default options are already checked. Turn on and
off the check mark in the box next to each option. This can be done by:
1. Moving the focus to the desired option then pressing the [SPACE BAR]. The focus is a dashed box
around the option label. It may be moved by the [TAB] key or the [ENTER] key.
2. Clicking the option with the cursor.
Once all selections have been made, click [OK].
COMPOSITION OPTION:
The Composition Option prints stream composition with the stream properties. This is in addition to
the stream property output selected above. You may choose the flow units to be used in this printout by
opening the combo box and selecting an appropriate option.
HOW TO PLOT
CHEMCAD allows you to create a wide range of plots. These plots are initially displayed on the screen
where they can be reviewed and edited before a hardcopy is printed. There are sixteen (16) plot dialog
boxes. Each is specific to the type of plot being generated, and each offers options defining exactly what
and how information is to be displayed.
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Procedure:
1. Select the Plot command from the main menu bar. The Plot menu will appear. The Plot menu
offers the sixteen categories of plots mentioned above. These are described below under "Plot
Menu Options".
2. Select the appropriate option by clicking it, pressing the underscored letter key, or by moving the
highlight (with the [UP] or [DOWN] arrow keys) and pressing [ENTER].
3. Where applicable, you will be asked by a dialog box to identify the stream(s) or UnitOp(s) pertinent
to this plot by clicking it or typing its ID number. When this is finished, click [OK]. The selected
4. Complete the dialog box as required. When finished, click [OK]. The plot will appear inside a new
window. In some cases, a Wordpad document with tabular data used for the plot will appear first.
You can browse this data if necessary, or you can simple close the window to see the plot window.
This window is similar to other graphics windows in CHEMCAD, and has the following commands
available:
File For printing, windows control and various bar selections
Edit For cutting and pasting, etc
View For turning on and off toolbars and status bars
Graph For editing graph style and information
Window For arranging windows, etc
Help For accessing CHEMCAD help
5. Modify the plot as desired, and generate any necessary hard copies. For more specific instructions
on how to use the graphics commands included in the plot edit window, see also:
• "How to Use the Chart Explorer".
A hardcopy of the plot can be obtained by pressing [CTRL + P], clicking the Print button, or by
going through the File command on the menu bar. (See “How to Print”.)
6. When finished, close the Plot window by clicking the Close button. For certain plots, a new window
will appear containing a tabulation of the numerical values used to create the plot. These results
may be browsed and printed, but not modified. Close this window by clicking the Close button. You
will be returned to the Simulate Flowsheet Window.
PLOT MENU OPTIONS
From this menu, you can plot data ranging from stream properties to tower composition profiles and from
vapor liquid equilibrium diagrams to heat exchanger heat curves.
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Command Function
Tower Profiles Plots compositions, temperature, and flow profiles for distillation
modules in either an XY or bar chart format.
TPXY Temperature, pressure, and composition equilibrium plot. It will
optionally plot experimental data points.
Residue Curve Map Generates and plots a residue curve map. A residue curve map is
a graphical display of distillation zones, azeotropes, and residue
curves associated with a user specified ternary (3 component liquid
mixture).
Binodal Plot Generates a triangular plot useful for visualizing equilibrium of
ternary systems.
Envelopes Plots a phase envelope for a given stream. Highlights the critical
point of the mixture and can include plots at vapor fractions other
than zero (bubble point curve) and one (dew point curve).
Heat Curves Plots heating or cooling curves for heat exchangers.
Composite Curves Plots composite heat curves for the flowsheet.
Properties Allows you to generate plots of properties for a given stream.
Distillation Curves Displays a plot of one or more distillation curves for a stream.
Plug Flow Reactor Profile Plots the temperature or composition profiles along the axial length
of a kinetic plug flow reactor.
Controller Convergence Plots the convergence error of a controller as a function of the
iteration number.
Batch Reactor/DVSL Plots the histories of a batch reactor or a dynamic vessel history.
History
Batch Column History Plots Batch Column value history.
Dynamic Column History Plots Dynamic Column value history.
Dynamic Stream History Plots dynamic stream value history.
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Dynamic UnitOp History Plots dynamic unit operation value history.

Stream Recorder History Plots the data tracked by the stream recorder as a function of time
(or iterations).
User Specified File Plots data from a user designated file.
1. Tower Profiles
This command plots profiles for distillation columns. The column may be either a batch distillation
column or one of the rigorous steady state models. The main difference between the two is that
when you select a batch column the program will ask you to specify which operating step (the end
of) is to be plotted. The steady state models will not ask this question. In either case, the user is
presented with the Profile Options dialog box.
• Temperature Profile
Clicking on this box will generate a plot of temperature versus stage number.
• Total Flow
Total Vapor Flow? Total Liquid Flow?
Click next to either one (or both) of these boxes will cause the item to be included in the plot.
• Phase Option
Decide which phase you wish to access when you ask for a composition versus stage number
plot. Click on the field to open the pull down list. The last two options only apply when there
are two liquid phases present. Options are:
- Liquid Phase
- Vapor Phase
- Light Liquid Phase
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- Heavy Liquid Phase

• Flow Units
Choose the flow units for the plot when displaying component flowrates. Options are:
- Mole Rates
- Mass Rates
- Mole Fraction
- Mass Fraction
• Base Component
Enter in this field the component position for the base component if you want to get a plot of
relative volatilities. CHEMCAD compares the volatility of the components listed below to that of
this base component.
• Components to be Plotted
Select the component(s) you wish to plot using the combo box provided for each field. You
must specify these whenever you want to plot compositions or relative volatilities. Enter the
position in the component list.
• Plot Controls
Allows you to set defaults for the plot. You can change these in the Plot Edit Window.
- Scale – To choose whether you want the plot to be displayed in linear or logarithmic scale.
- Axis – To pick whether you want the stage number to go on the X or Y-axis.
- Stage No. – To choose whether the stage numbers should be ordered from minimum to
maximum or vice versa.
- Type – To decide if you want the plot to be in x-y format or a bar graph.
2. TPXY
Plots a TPXY (temperature, pressure, and composition) equilibrium curve. This command is very
useful to analyze interactions between components and to validate regressed equilibrium data.
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• Enter Component
Select the components to be plotted using the list provided.
• Mode
TPXY plots are at fixed temperature or fixed pressure. You must indicate which. Fixed
pressure is the default.
• Spec.
Enter either the temperature or pressure, depending on what was selected in the Mode field
above. Default = 1 atm.
• Estimation
In extreme cases, it is necessary to enter an initial estimate for the specification. This option is
normally left blank.
• No. of Points
Enter the number of points to plot. Default = 20.
• X mol frac. from/to
Enter the range to plot for the liquid mole fraction. You may choose any range desired,
provided both values are fractions between zero and 1.0.
• Plot experimental data
A Yes in this field superimposes experimental data points over the plot of the calculated values.
• For a constant amount of a third component
These fields are used to define parameters for the “third” component in a ternary mixture.
- Third component – Select the component to be the third component in the ternary
system.
- Mole Frac – Specify the mole fraction for the third component (x3). The TPXY plot will be
generated at this fixed x3 value.
- Show XY as actual composition– This is the default option. Check this option if you wish
to have CHEMCAD show the XY plot with the specified composition for the third
component.
- Show XY excluding 3rd component– This option allows you to have CHEMCAD show
the XY plot excluding the third component without having to delete your previous optional
specifications. Check this option if you wish to have CHEMCAD show the XY plot for the
first two components leaving your third component specifications intact.
• Axis Mode
TPXY plots may be in mole fractions [Default] or mass fractions.
3. Residue Curve Map
Generates a triangular plot for ternary distillation calculations.
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• Enter components of interest (First component, Second component, Third component):

Select the components to be plotted using the list provided.
• Specify Pressure
Enter pressure for phase equilibrium calculations.
• Number of lines on each axis
Enter the number of residue curve lines per axis which will be drawn on the map. (default = 25;
10 lines total).
• Axis Mode
Select mole fraction or weight fraction units.
• Step Size
Enter Calculation step size in selected engineering units (default = 0.02)
• Point of interest (X1,X2) (Optional):
Enter any specific points that one of the residue curves must pass through.
4. Binodal Plot
Generates a triangular binodal plot for examining ternary liquid/liquid equilibrium data.
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•
st nd rd
1 , 2 , 3 Component
Select the three components to be included in the plot by using the combo boxes provided.
• Temperature
Enter the temperature for which the plot is to be created.
• Step Length
Indicates the step length used in binodal curve construction. Step length is entered in units of
mole fraction. [Default = 0.05]
• Y1, Y3
It is only possible to generate a binodal plot if the first and the third components are insoluble in
each other. Y1 and Y3 are estimates of the mole fractions at which this occurs. Typically, it is
not necessary to enter these numbers. However, it may be necessary to enter values if a
message stating “the program did not converge” is received.
• Plot experimental data
Click here to superimpose experimental data points over the plot of the calculated values.
• Flow Units
The binodal plot may be displayed in mole percent or weight percent.
5. Envelope
Generates a plot of the phase envelope for any stream in the flowsheet. To use this option, there
must be a stream of known composition in the flowsheet.
The program will ask you to select the stream to be plotted. It will then display the Phase Envelope
Options dialog box.
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• Estimations (optional)
Initial estimates for the starting bubble point and dew point temperatures, may be entered.
Typically, this is only necessary when the program is having difficulty converging.
• Vapor Fractions (optional)
To construct the phase envelope, CHEMCAD calculates bubble point and dew point
temperatures while incrementing the pressure. Once it reaches the critical point, it displays the
plot. You may force the calculation of envelopes at four additional states of vaporization. Enter
the vapor fractions for the intermediate lines.
• Starting Pressure
Defines the starting pressure for the phase envelope (optional).
6. Heat Curves
Plots heat release curves for either stand-alone heat exchangers or for reboilers and condensers of
distillation columns. When you first select this command, the program will prompt for selection of a
heat exchanger or column. A dialog box will appear where you may set the following options.
• No. of Points
Specifies how many points will be included in the heat curve calculation. [Default = 11]
• Zone Cut Option
Indicates whether the zones are to be based on equal temperature, equal enthalpy increments,
or equal enthalpy between the dew and bubble points. [Default = Temp]
• Plot Option
Select one of the following,
Plot X-axis – DelH, Y-axis = Temp – The x-axis will be change in enthalpy and the y-axis will
be temperature.
Plot X-axis = % length, Y-axis = Temp – The x-axis will be percent of tube length and the y-
axis will be temperature.
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7. Composite Curves
By selecting a group of heat exchangers, you can generate composite heat curves, combining their
heat release curves. This allows you to examine the system for potential pinch zones. CC-
STEADY STATE first allows you to select up to fifty (50) exchangers to include in the analysis. You
are only allowed to select HTXR’s and LNGH’s. You select the equipment either by clicking it with
the mouse or by entering their ID numbers in the fields provided on the Composite Heat Curve
screen.
Select from flowsheet graphics?

A Yes in this field, permits you to select exchangers using the Select UnitOps dialog box
(appears after closing the Composite Heat Curve dialog box).
• Zone cut option
Select whether the zones are to be based on equal temperature or enthalpy increments.
[Default = Temp]
• Plot individual heat curve?
A Yes in this field tells the program to plot individual heat curves of the equipment on the same
graph along with the composite curves.
• UnitOps IDs
Enter the unit ID numbers for the heat exchangers you wish to include in the analysis. If you
select the unit operations graphically, then the program will fill these fields with the unit Ids the
next time you visit this screen.
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8. Properties
With this command you can obtain plots of ten properties for any stream in the flowsheet. The
stream must be fully defined. Selection is made using the Select Streams dialog box. After you
select the stream, you get the Properties Options dialog box.
• Select a property to plot

Select one of the following entries on the screen.
• Temperature Range
Enter the lower (Tmin) and upper (Tmax) temperatures for the properties plot.
• No. of Points
Enter the number of points to be generated. [Default = 20]
9. Distillation Curves
Plot distillation curves for one or more streams. You can display up to 30 streams on the same plot.
To use this feature, you first select what type of distillation curve you have from the list.
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The program will then ask you to select the streams to plot.
10. Plug Flow Reactor Profile
This plot option is only available for kinetic reactors (KREA), which have been specified as PFR
(Plug Flow) reactors.
- Plot frequency
Specify the number of points to be plotted per number of points recorded. Normally one point is
recorded per time step.
- Composition options
Select the desired composition option for the plot. Options are:
Mole fractions Moles
Mass fractions Mass
Volume fractions Volume
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- Temperature
Click here if you want the temperature profile to be plotted.
- Select components to be plotted
Select the components to be plotted and enter the scale (factor) by which that component value is to
be multiplied before it is plotted. Leaving the scale field blank sets the scale equal to one.
11. Controller convergence
This option plots controller convergence errors as a function of controller iteration number. There is
no dialog box for this plot option other than the one asking the user to identify the relevant controller
(if necessary). The controller must have already been run and an iteration history file exist for the
program to plot this option.
12. Batch Reactor/DVSC History
Batch Reactor History
- Time Unit – Use the combo box to choose from hours, minutes, or seconds for the x-
axis units.
- Plot frequency - The number of points plotted per points recorded.
- Composition Options – Open this combo box by clicking it. Choose the desired
value for the y-axis. Options are listed:
% mole fraction moles
% mass fraction mass
% liquid volume fraction liquid volume
moles/volume rate of formation
% conversion % selectivity
rate ratio
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- Components to be plotted – Select the component and the scale to be plotted.

- Reactor, Jacket/Coil Options -- Each of these tabs lists variables, which can be
included in the batch reactor plot. Toggling variables on (with a checkmark) will
include them in the plot. Up to ten variables may be simultaneously plotted. You must
verify that units are consistent for all variables; otherwise the plot will not make sense.
Dynamic Vessel
- Plot Frequency The number of points plotted per points recorded.

- Time Unit Use the combo box to choose from hours, minutes, or seconds for
the x-axis units.
- Composition Options Open this combo box by clicking on it. Choose the desired value for
the y-axis. Options are as listed:
Mole fractions Mole
Mass fractions Mass
Liquid volume fractions Liquid volume
- Phase Choose the phase that the above option, Composition Options,
applies to. Available options are as listed below:
Total
Liquid
Vapor
Light liquid
Heavy liquid
- Enter the component Select the component(s) to be plotted.
to be plotted
- Vessel Options Instead of compositions, the following variable may be plotted:
Vessel temperature
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Vessel pressure
Liquid level 1 (light)
Liquid volume 1 (light)
Liquid level 2 (heavy)
Liquid volume 2 (heavy)
Vapor volume
Heat duty
Utility temperature out
13. Batch Column History
• Operation Step
Select the operation step for which to make the plot. Enter the number of the individual step
you wish to examine. If this field is empty, the program will plot a history for ALL the steps.
• Variable to be plotted
Define the variable to be plotted on the y-axis. Select one from the pull-down list:
Mole Fraction Reflux Ratio
Mass Fraction Reboiler Duty
Volume Fraction Condenser Duty
Mole Flow Temperature
Mass Flow Volume Flow
Pressure Reflux mole rate
Reflux mass rate
• Object to be plotted
Select one of the following. This field may not be needed if the variable specified above does
not require a location (e.g., Reflux Ratio).
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Accumulator Decanter
Bottom Decanter Distillate
Distillate Stage
• For plots of stages
- Stage No. – Enter the stage number for which the properties will be plotted.
- Phase – Indicate whether you are plotting data for the liquid or vapor phase.
• X-variable
Decide whether you want time [Default] or fraction distilled as the item plotted on the X-axis.
• Component plotted
Select the component(s) to be plotted.
14. Dynamic Column History
After running a Dynamic Column, you may plot several of the recorded values using this option.
Once you click this option, you are asked to select the dynamic column on your flowsheet. Once
you click [OK], you will see the following dialog box:
• Variable to be plotted
• Object to be plotted
Select one of the following. This field may not be needed if the variable specified above does
not require a location (e.g., Reflux Ratio).
Distillate
Bottom
Stage
• For plots of stages
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- Stage No. – Enter the stage number for which the properties will be plotted.
- Phase – Indicate whether you are plotting data for the liquid or vapor phase.
• Time Unit / Frequency
Specify what time unit you want to use for the x-axis and the frequency you want plotted.
• Y-axis Min/Max
Specify a minimum and maximum for the y-axis of your plot
• Component plotted
Select the component(s) to be plotted.
15. Dynamic Stream History
After running a dynamic flowsheet, you can plot stream data versus time, if you have specified that a
stream be recorded in the Dynamics Menu. Selecting this option will open the following dialog box:
The General Tab
• Stream number
Define the stream number to be plotted. If a stream is currently selected, its value will
automatically appear in this field. You must have specified that this stream be recorded.
• Plot Frequency/Time Unit
Specify the frequency and time for the stream variables to be plotted.
• Composition / Components
Specify whether or not you desire a composition/time plot and the units you desire (i.e.
mole/mass/mass frac/ etc). Also specify which components are to be plotted.
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The Plot Stream Properties Tab
Specify which stream variables or properties are to be plotted by using the check boxes next to the
variable names.
16. Dynamic UnitOp History
After running a dynamic flowsheet, you can plot unit operation data versus time, if you have
specified that a unit operation be recorded in the Dynamics menu. When you select this option,
you will see the following dialog box:
• Plot Frequency/Time Unit

Specify the frequency and time for the variables to be plotted.
• Equipment Number
Specify the equipment number that you would like to plot. You must have specified that this
unit be recorded in the Dynamics menu.
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• Variable
Select the variable that you would like to plot from the drop down menu or using the check
boxes next the variable names. You will see a list of all available variables (differs for each type
of unit).
• Title Specifications (optional)
Specify a plot title and y-axis title if you desire.
17. Stream Recorder
Plots recorded data as a function of iterations (which may represent time). This function is
especially useful in tracking recycle variables when dealing with a convergence problem.
18. User Specified File
Plots a user-designated file. The file must be in a certain file format as explained in the following
message box, which appears when you select this option:
Clicking [OK] displays a dialog box for identifying the location of the file to be plotted.
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HOW TO CREATE REPORTS
CHEMCAD will create a formalized, professional quality report. This report is in a more or less
standardized format. Formatting options are available and you have extensive control over contents.
To produce a report, use the Output option on the main menu bar. Click Output or press the [ALT + O].
The Output menu will appear, and you will have the following options:
Job Note Enables the user to keep a running set of notes regarding the
flowsheet, the process, and their development. The notes are
kept in a WordPad file associated with the job.
Reports For generating tabular hardcopy outputs.
Main PFD For producing and editing the primary (first) process flow
diagram.
New PFD For producing additional process flow diagrams.
Open PFD Opens a previously created PFD.
To generate a report, select the Report option. The following menu will appear:
Each of the listed options calls a dialog box to perform specific functions. To create a report:
• Call the desired dialog boxes;
• Complete the dialog boxes as desired, then close them;
• Click Calculate and Give Results
• Click the Print button.
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CALCULATE AND GIVE RESULTS

Selecting this option causes the report to be generated and displayed as a Wordpad or Word document
(depending on how you configured CHEMCAD). The displayed report may then be printed, filed or
discarded.
REPORT FORMATS
Selecting this option causes the program to display the following dialog box:
Flow Rate
Flow rate format
Designates how numbers are to be displayed. Choose from:
F format
E format
G format
No. of digits after the decimal point for fractions
Enter desired value.
Overall Report Format
Choose from: Standard (.DOC file)
Lotus 123 (.PRN file)
Excel (.CSU file)
Excel (; delimiter)
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SELECT STREAMS
The composition and properties of any stream in the flowsheet may be included in the report. The
composition may be expressed in a wide variety of forms (mass flow rates, mole fractions, volumetric
flow rates, etc.) and can be reported in multiple ways within a single report. Stream properties may be
selected from over 70 options. The same composition and properties options are reported for every
stream included in the report. The Select Streams command is used to determine which streams are to
be included.
Selecting the Select Streams option will cause the Select Streams dialog box to appear.
This dialog box offers three options:

• Print ALL streams
• Select from flowsheet graphics
• Enter the stream ID’s
PRINT ALL STREAMS:
Selecting this option will cause the composition and properties to be printed for every stream in the
flowsheet. Click on the box and then click [OK].
SELECT STREAMS FROM FLOWSHEET GRAPHICS:
This option enables you to graphically select the streams from the flowsheet using the mouse. Click on
the box and then click [OK]. The Select Streams dialog box will appear allowing you to select the
desired streams either by typing in their ID No. or by clicking on them. Click [OK] when finished.
ENTER THE STREAM ID’S:
This option enables you to type in the ID number for the stream desired.
• Select No next to the Print ALL Streams? and Select from flowsheet graphics? options.
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• Move the highlight to the first box under the Enter the Stream ID’s: label (by clicking or by
using the [TAB] or [ENTER] keys.
• Type in the stream ID number.
• Move to another box by clicking or by pressing the [TAB] or [ENTER] keys.
• Type in the next stream ID number.
• After all selections have been made click [Save].
Select Unit Operations
The input and output for any UnitOp on the flowsheet can be included in the report. The information
reported is context specific and is determined by the program. You, however, may select which UnitOps
are to be reported.
Selecting the Select Unit Operations option will cause the Select UnitOps dialog box to appear.
This dialog box offers three options.

• Print ALL unit operations
• Select from flowsheet graphics
• Enter the unit op ID’s
PRINT ALL UNIT OPERATIONS:
Selecting this option will cause the composition and properties to be printed for every stream in the
flowsheet. Click on the box and then click [OK].
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SELECT FROM FLOWSHEET GRAPHICS?

This option enables you to graphically select the UnitOps from the flowsheet using the mouse. Click on
the box and then click [OK]. The Select UnitOps dialog box will appear allowing you to select the
desired streams either by typing in their ID No. or by clicking on them. Click [OK] when finished.
ENTER THE UNITOP ID’S:
This option enables you to type in the ID number for the UnitOps desired.
• Select No next to the Print ALL unit operations and Select from flowsheet graphics
options.
• Move the highlight to the first box under the Enter the UnitOp ID’s: label (by clicking or by
using the [TAB] or [ENTER] keys.
• Type in the UnitOp ID number.
• Move to another box by clicking or by pressing the [TAB] or [ENTER] keys.
• Type in the next UnitOp ID number.
• After all selections have been made click [Save].
SELECT STREAM PROPERTIES
Selecting the Stream Properties options calls the Property Options dialog box.
This dialog box offers two pages of property options. Default options are already checked. To make
selections, turn the check mark in the box next to each option on and off by clicking on it.
Once all selections have been made, click [Save].
PRINT PROPERTIES RANGE CHECK?

The properties range check reports whether or not the property value was calculated at a temperature
(or pressure) outside the recommended range of the data. A check mark here will include the properties
range check report.
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COMPOSITION OPTION:
The Composition Option prints stream composition with the stream properties. This is in addition to
the stream composition output selected above. You may choose the flow units to be used in this printout
by opening this combo box and selecting the appropriate option, Select Unit Operations
STREAM FLOWRATE/COMPOSITION
Stream compositions can be reported in as many flow and/or composition units as desired. Selecting
the Stream Flowrate/Composition option calls the Flow/Composition Options dialog box which
presents check boxes allowing selection of the desired units. The “check mark” indicates that the option
is turned on. It may be toggled on and off.
DISTILLATION SUMMARIES
This option calls the Distillation Options dialog box.
The listed options are toggled on and off with the [SPACE BAR] or by clicking with the mouse. The
“check mark” indicates that the option is “turned on”; an empty check box indicates “turned off”.
• Tray Profile – Adds the distillation column profile to the report. It includes reflux ratio,
temperature, pressure, vapor and liquid molar flow on every stage. It also shows flow and
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location of feeds and products. Finally, it gives heat duties and locations of condensers,
reboilers, and side exchangers.
• Tray Properties – This report includes mass flow and transport properties for every stage in
the column.
• Tray Sizing – Prints a report of tray sizing calculations.
• Packed Column Sizing – Generates a report of column sizing for packed columns.
• Tray Compositions – This allows you to select what units to use on the tray-by-tray
composition report. If “No Tray Compositions” is specified, this report is omitted.
HEATING CURVES
This option sets the parameters for heating curves. This involves defining how many points are desired
on the curve and whether the cuts should be based on temperature [Default] or enthalpy.Selecting the
Heating Curves option calls the Heat Curves dialog box.
No. of points: Enter the number of points used to calculate the heating curve. The number of zones
equals the number of points minus one.
Zone cut option: Click the desired option (only one permitted).
• Temperature cut means points will be at intervals of equal temperature.
• H cut with dew/bubble points means that intervals of equal enthalpy are used between the
dew and bubble points (if present).
• Equal H cut means that the points are at intervals of equal enthalpy. The dew and bubble
points are not located or used.
BATCH/DYNAMIC RESULTS
This option allows you to include time dependent output for batch columns, batch reactors, and dynamic
vessels. It calls the Batch/Dynamic Options dialog box.
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• For batch distillation, you may select print Operation Results (stream compositions and
temperatures at the end of each operation step): print History (stream compositions and
temperatures at each time increment); or print Final Holdups (stage compositions and
temperatures for each time increment.
• For batch reactors, you may print Operations Results and/or Stream and Reactor Mass
Histories.
• For dynamic vessels, you may print Operations Results and/or Stream and Vessel Mass
Histories.
• For individual streams, you may print the composition and temperature Histories.
• For each piece of equipment, you may print the equipment output Histories.
MISCELLANEOUS
Enables the user to toggle on and off the following sections of the output report:
- Topology summary
- Convergence selections
- Thermodynamics selections
- Line sizing results
In the default condition these items are included in the report.
END REPORT
Exits the report module.
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HOW TO CREATE PFD’S
A PFD is a process flow diagram. It usually consists of:

i. The flowsheet drawing
ii. The tabulated heat and material balance and/or stream properties (Stream Box).
iii. Tabulated unit operation information (UnitOp Box).
iv. TP boxes on the streams (TP Box).
v. A title block.
vi. Miscellaneous notes regarding the process.
vii. The company logo.
Item (i) above is created when you draw the flowsheet.
Item (ii) above is called a Stream Databox. CHEMCAD has a special function for creating stream
databoxes. That function is called by selecting the Add Stream Box command located on the Format
menu.
Item (iii) above is called a UnitOp databox. CHEMCAD has a special function for creating UnitOp
databoxes. That function is called by selecting the Add UnitOp Box command located on the Format
menu.
Item (iv) above allows the user to place small boxes containing the temperature pressure, and/or
flowrate of a stream or that stream and/or the flowsheet. This function is called by selecting the Add TP
Box command located on the Format Menu.
Item (v) above is a symbol within CHEMCAD. A title block is provided by CHEMCAD, but users may
create their own. The title block is stored as a tile on the PFD palette. From there it can be called and
placed on the PFD.
Item (vi) above is created using the text function on the PFD Palette.
Item (vii) above is accomplished by using the Import Bitmap function located on Format menu.
Multiple PFD’s can be created for each flowsheet. Instructions on how to create and edit PFD’s are
provided below.
CREATING THE MAIN PFD
The Main PFD is the PFD created using the Main PFD command on the Output Menu. The Main PFD
is different from all other PFD’s is that, once it is created, it is always displayed even when not in PFD
mode. Other PFD’s are displayed only when you are in PFD mode. If you do not want your PFD to
always be displayed, you should create it using the New PFD command, not the Main PFD command.
Obviously, there can be only one Main PFD per flowsheet, while there can be as many other (non-main)
PFD’s as desired.
The general procedure for creating Main PFD’s (process flow diagrams) is:
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1. Select the Output command on the Simulate Flowsheet menu bar. The Output menu will appear.
2. Select the Main PFD option from this menu. A new palette, the PFD Palette, will open and the
program will go into “PFD mode”. The PFD Palette is a modified graphics-editing palette and, as
such, most of its functionality is described in the section “Drawing with the Palette”.
3. Create the PFD by:
• Adding Stream and UnitOp databoxes,
• Adding TP Boxes,
• Adding Title Blocks, symbols, and text,
• Drawing primitives, moving objects, changing colors, etc., as desired.
4. Print the PFD as desired.
5. Exit the PFD mode to reopen the simulation mode commands. The main PFD will remain on the
screen.
See also:
• "Adding a Stream Databox on the PFD"
• "Adding a UnitOp Databox on the PFD"
• "Adding TP Boxes to the PFD
• "How to put text on a drawing"
• "How to move or modify an object"
• "Importing Bitmap"
CREATING SECONDARY PFD’S
A secondary PFD is any PFD, which is not a Main PFD. For any given flowsheet a user may have as
many secondary PFD’s as he/she pleases. Secondary PFD’s are not displayed when the program is in
Edit Flowsheet Mode or Simulation Mode. It is not necessary to have a main PFD in order to have
secondary PFD’s.
The general procedure for creating Secondary PFD’s (process flow diagram) is:
2. Select the New PFD option from this menu. The Open dialog box will appear.
3. Enter a name for the PFD in the File name field of the Open dialog box.
4. Close the Open dialog box by clicking the [Open] button.
A New PFD window will open. This window has the commands for creating PFD’s, but no other
commands. In addition, the PFD Palette, will open and the program will go into “PFD mode”. The
PFD Palette is a modified graphics-editing palette and, as such, most of its functionality is described
in the section “Drawing with the Palette”.
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5. Create the PFD by:

• Adding Stream and UnitOp databoxes,
• Adding TP Boxes,
• Adding Title Blocks, Symbols, and text,
• Drawing primitives, moving objects, changing colors, etc., as desired.
6. Print and Save the PFD as desired.
7. To exit the PFD you must close the PFD Window. You do this by clicking the [Close] button in the
upper right hand corner of the window.
• "Adding a Stream Databox on the PFD"
• "Adding a UnitOp Databox on the PFD"
• "How to put text on a drawing"
• "How to move or modify an object"
• "Importing Bitmap"
OPENING AND EDITING SECONDARY PFD’S
To open and edit a secondary PFD you:

2. Select the Open PFD option from this Output menu. The Open dialog box will appear. All existing
PFD’s for this flowsheet will be listed.
3. Select the PFD you want to open by:
• Double clicking on it
• Clicking on it once; the clicking on the [Open] button.
The PFD will open inside a PFD Window. The File, Edit, View, Format, Window, and Help commands
will be available for editing the PFD.
ADDING A STREAM DATABOX TO THE PFD
Clicking the Add Stream Box option on the Format menu will initiate a four-step process for placing a
customized stream databox on the PFD. These steps are:
• Select the streams to be included in the databox,
• Select the stream information to be included in the databox,
• Select the databox display settings,
• Move and size the databox as desired.
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STEP 1: SELECT THE STREAMS TO BE INCLUDED IN THE DATABOX
The Select Streams dialog box looks like this:
Selecting the Print all Streams option will instruct the program to include in the flowsheet in the stream
databox.
Selecting the Select Streams from flowsheet option will call the Select Streams dialog box. Streams
may then be selected by clicking on them with the cursor, and/or by typing their stream ID No. Only the
selected streams will be included in the stream databox
If neither the Print all streams or the Select streams from flowsheet options are chosen, then streams
may be selected by typing the desired stream ID Nos. directly into the fields provided under Enter the
Stream ID Nos.
After this dialog box is closed (by clicking [OK], the Databox Property Options dialog box will appear.
STEP 2: COMPLETE THE PFD PROPERTIES OPTIONS DIALOG BOX…
The Databox Property Options dialog box looks like this:
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This dialog box is an extremely flexible way of specifying exactly what information you want included in
the stream databox. Notice that there are two pages to this dialog box.
All options on this dialog box are toggle switches except the maximum number of streams in a row,
Composition Option and the Include all components/Select components options (see below) in the
lower middle of the dialog box. A checkmark in the box next to the item label indicates that the property
will be included in the stream databox. Those properties without a checkmark will not be included.
Maximum number of streams in a row – This value specifies how many streams or columns across
the stream databox will be. If more streams are selected than this value, then CHEMCAD will "stack" the
databox. Twelve is the default.
Composition Option – For a given stream databox the material balance may be presented in only one
set of composition units (mole, mass, mole fractions, etc.). You may have as many stream databoxes as
you like and they may include the same streams, but each individual databox will use only one set of
units. To select which is to be used for this databox open the options list by clicking the small triangle to
the right of the current selection. A list of available options will open. You can make your selection by
clicking on it or by moving the highlight with the arrow keys and pressing the [Enter] key when the
desired option is highlighted.
Include all components/Select components – Choose from one of these options by clicking the small
circle next to the label. If you choose the Include all components option, then all components in the
component list for this flowsheet will be included in this stream databox where the heat and material
balance is given. If you choose Select components then when you close the Databox Properties
Options dialog box, the Select PFD components dialog box will appear to enable you to make your
component selections. In the default all of the components are included.
When all selections have been made, click [OK] and the DataBox Settings dialog box will appear.
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STEP 3: COMPLETE THE DATABOX SETTINGS DIALOG BOX
The Data Box Settings dialog box looks like this:
When all selections have been made, click the [OK] button to close the dialog box. The specified stream
databox will appear on the PFD in the upper left-hand corner. You will now need to move it to the
desired location and stretch it to the desired size.
STEP 4: MOVE AND STRETCH THE DATABOX
The stream databox is a Windows object and therefore is moved and stretched like any other Windows
object. Therefore,
To move the databox move the cursor over the databox and press the left button on the mouse. While
holding the left button down, slide the mouse around. The databox will move with the mouse. In this
fashion, move the databox to its desired location.
To stretch the databox move the cursor over the databox and press the left button on the mouse once.
This is called selecting the object (databox) and when you do it four little, black squares will appear, one
at each corner of the object (databox). To resize or stretch the databox, move your cursor so that the tip
of the arrow (cursor) is directly over one of these little, black squares. Then, while holding down the left
button, slide the mouse around. The databox will change size and aspect ratio as you do this. In this
fashion enlarge or shrink the databox to the size you want.
ADDING A UNITOP DATABOX TO A PFD
Clicking the UnitOp Box option on the Format menu will initiate a three-step process for placing a
customized UnitOp databox on the PFD. These steps are:
• Select the UnitOps for which you want to generate a databox. An individual databox will be
generated for each UnitOp selected.
• Select the databox display settings.
• Move and size the databox as desired.
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STEP 1: SELECT THE UNITOPS FOR DATABOX GENERATION
The Select Unit Operations dialog box looks like this:
Select units from flowsheet - Selecting the Select units from flowsheet option will call the Select
UnitOps dialog box. UnitOps may then be selected by clicking on them with the cursor, and/or by
typing their ID No. Only the selected UnitOps will be included in the UnitOps databox.
If the Select Units from flowsheet option is not chosen, then streams may be selected by typing the
desired UnitOp ID Nos. directly into the fields provided under Enter the Unit ID Nos.
When all of the Wordpad windows have been closed, the program will proceed by opening the Data Box
Settings dialog box.
Click [OK] when the desired UnitOps have been identified. The Data Box Settings dialog box will then
appear.
STEP 2: COMPLETE THE DATABOX SETTINGS DIALOG BOX
The Data Box Settings dialog box looks like this:
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Font style – Choose from Regular, Bold, Italic or Italic Bold.

Size – Specify the font size. Default is 5.
Section divider – Controls placing of horizontal and vertical lines as dividers in the databox.
When all selections have been made, click the [OK] button to close the dialog box. The specified
UnitOp databox(s) will appear on the PFD in the upper left-hand corner. You will now need to move it
(them) to the desired location(s) and stretch it to the desired size(s). Please note that if more than one
databox was generated, initially they will be laid on top of each other. Separate them by dragging the
“top” one off the others.
STEP 3: MOVE AND STRETCH THE DATABOX
The UnitOps databox is a Windows object and therefore is moved and stretched like any other Windows
object. Therefore,
To move the databox move the cursor over the databox and press the left button on the mouse. While
holding the left button down, slide the mouse around. The databox will move with the mouse. In this
fashion, move the databox to its desired location.
To stretch the databox move the cursor over the databox and press the left button on the mouse once.
This is called selecting the object (databox) and when you do it four little, black squares will appear one
at each corner of the object (databox). To resize or stretch the databox, move your cursor so that the tip
of the arrow (cursor) is directly over one of these little, black squares. Then, while holding down the left
button, slide the mouse around. The databox will change size and aspect ratio as you do this. In this
fashion enlarge or shrink the databox to the size you want.
ADDING A TP BOX TO A PFD
Clicking the Add TP Box option on the Format menu will initiate the process for placing customized
temperature, pressure, and/or flowrate boxes on the flowsheet for selected stream(s). The steps to add
a TP box are:
- Decide if you want the TP boxes generated for all streams or selected streams on the flowsheet.
- Select the T, P, and/or F options (and their formats) which you want displayed on the PFD.
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- Select streams for TP boxes (unless generate boxes for all streams was chosen).
- Move the TPF boxes as desired.
SELECT OPTIONS TO DISPLAYED

The TP Box Setting dialog box is shown below
• Generate boxes for all streams (default)

• Select streams from flowsheet
If you select generate boxes for all streams then the TPF boxes will appear on all streams and step two
below will be skipped.
If you click on the second option, then when you close the current dialog box a Select Stream dialog box
will appear and you can select only those streams on which you want the TPF boxes to appear.
Display
Choose from temperature, pressure, mole flowrate, or mass flowrate. The selected option will be
displayed in the TP box on the flowsheet.
Number Format
Select which format is to be used in the TPF Boxes. Options are Fixed Point, Scientific Notation, or
Floating Point.
Digits
Specify the number of decimal places to be used in the display of each number.
Font Style
Choose fro Regular, Bold, Italic, or Italic Bold.
Font Size
Specify font size. The default is 6 points.
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Display Units
This allows the user to toggle on and off the engineering units in which each value is displayed.
Stream ID’s
Includes the stream ID in the TPF box.
SELECT STREAMS FROM FLOWSHEET
If the options Select Streams…was chosen (above), when the user presses OK a select streams dialog
will appear. Left click on the stream lines or type the desired stream numbers and press OK.
MOVE THE TP BOXES AS DESIRED

After the TP box(es) are placed on the flowsheet, they may be dragged and moved as desired.
RUNNING A DYNAMIC SIMULATION
Note: In order to run in the dynamics mode in CHEMCAD, you must own a
license for a dynamic unit operation (CC-ReACS or CC-DCOLUMN)
The CHEMCAD Suite contains a library of the following dynamic unit operations:
Batch reactor
Dynamic Column (SCDS, TPLS, TOWR)
Tank
Time switch
Dynamic vessel
Time delay
Control valve
PID controller
Ramp controller
Any CC-STEADY STATE UnitOp can be run in the dynamic mode. Doing this may or may not make
sense depending on how you set up the problem. Implicit in using a steady-state UnitOp in a dynamic
flowsheet is the assumption that the dynamics of that UnitOp are very fast.
Notes: 1. For a description of the dynamic UnitOps, refer to the on-line manual.
2. Although the batch distillation module performs a dynamic calculation,
it is currently set up to run in the steady-state mode only.
THE STEPS FOR SETTING UP A DYNAMIC FLOWSHEET…
For the description given below, no attempt is made to duplicate material covered elsewhere in this
manual. Instead, reference is made to other sections for more detailed descriptions whenever possible.
The steps for setting up a dynamic flowsheet are:
1. Start a new job
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2. Select engineering units

3. Draw the flowsheet
4. Make sure the “dynamic mode” has been turned on
5. Select components
6. Select thermodynamics options
7. Specify feed streams and initial stream conditions
8. Specify UnitOps
9. Specify runtimes, time steps, and/or stop criteria
10. Run the simulation
11. Review the results with RESULTS and PLOT
12. Re-run the simulation or extend the run from the current simulation time
13. Generate reports
These steps are described below.
STARTING A NEW JOB
Refer to sections:
How to Start a New Job
CHEMCAD Tutorial for Windows: Starting a New Job
CC-BATCH Tutorial: Starting a New Job
Refer to sections:
How to Select Flowsheet Engineering Units
CHEMCAD Tutorial for Windows: Selecting Engineering Units
CC-BATCH Tutorial: Selecting Engineering Units
DRAW THE FLOWSHEET
Dynamics flowsheets are drawn exactly the same way that steady-state flowsheets are drawn. Please
note however, that not all dynamic UnitOps have to have inlets and outlets. They can accumulate.
For instructions on how to draw flowsheets in CHEMCAD, please refer to sections:
How to Draw a Flowsheet
Graphics in CHEMCAD – An Overview
How to Add UnitOps to the Flowsheet
Drawing Streams
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How to Move, Modify, Delete, or Duplicate Objects

CHEMCAD Tutorial for Windows: Drawing the Flowsheet
CC-BATCH Tutorial: Drawing the Flowsheet
MAKE SURE THE DYNAMICS MODE IS TURNED ON
This is done on the Convergence dialog box under the Run command on the main menu bar.
Sometimes the program turns it on automatically based on the presence of certain dynamic UnitOps.
Procedure:
1. Click the Run command on the main menu bar. The following menu will appear:
2. Click the Convergence option at the top of the menu. The Convergence Parameters dialog box
will appear:
3. In the lower right-hand corner of this dialog box is a combo box labeled Steady State/Dynamics.
Open this box by clicking on it. The options Steady State and Dynamics will appear.
4. Click on the Dynamics option. The combo box will close and the word Dynamics will show.
5. Click the [OK] button to close the dialog box and save the selection.
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SELECT COMPONENTS
Refer to sections:
How to Select Components for the Components List
CHEMCAD Tutorial for Windows: Selecting Components
CC-BATCH Tutorial: Selecting Components
SELECT THERMODYNAMIC OPTIONS
Refer to sections:
How to Select K-Value Options
How to Select Enthalpy Options
CHEMCAD Tutorial for Windows: Selecting Thermodynamic Options
CC-BATCH Tutorial: Selecting Thermodynamic Options
SPECIFY FEED STREAMS AND STREAM INITIAL CONDITIONS
In a dynamic simulation, as in a steady state simulation, all feed streams must be defined. That means
that the composition, flowrate, and thermodynamic properties (two of T, P, and VF) must be given.
Sometimes the flowrate is reset by a control valve, during the simulation, but some flowrate must be
given. As always, the program must know the composition and enthalpy at all times.
In addition to the feed streams, it is sometimes important to know the contents and conditions of the
intermediate streams at time zero. You must also give these conditions when necessary.
Input for all streams is provided in the same way. For a description of this input procedure, refer to
sections:
How to Define the Feed Streams
CHEMCAD Tutorial for Windows: Defining the Feed Stream
CC-BATCH Tutorial: Defining the Feed Streams
SPECIFYING UNITOPS
Please refer to sections:

Using Dialog Boxes
How to Specify UnitOps
CHEMCAD Tutorial for Windows: Inputting Equipment Parameters
CC-BATCH Tutorial: Inputting Equipment Parameters
SPECIFYING RUNTIMES, TIME STEPS, AND/OR STOP CRITERIA
This function is performed using either the Dynamic Menu (on the Run Menu or the Set Run Time
power button on the Toolbar.
This command is used to set the simulated time of the dynamics run and to specify the time step size
(how often the flowsheet equations are integrated). These items must be specified for the calculation to
proceed. Clicking this option will cause the following Set Simulation Run Time dialog box to be
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displayed. For each operating step, this dialog box will have fields for the duration of the operating step,
the number of time steps per operating step, and the stop criteria.
Please take note of the following:
1. More than one operating step can be specified. If a run is made from time zero (i.e., the initial
state), all specified operating steps will be run. If the simulation is being run from the current state,
then only those operating steps beyond the current time will be run.
Operating steps can be added at any time, so this feature provides a facility for extending the
dynamic simulation indefinitely.
2. The time stepsize is specified in the Step size field
3. The criteria for terminating one operating step and moving to the next one can be set by specifying
elapsed time or the occurrence of some event in the flowsheet. The overall simulation time is then
equal to the sum of the total simulation times for each step.
RUNNING THE DYNAMIC SIMULATION
Dynamic simulations are run from the Dynamics menu. The Dynamics menu is located on the RUN
menu which is accessed by clicking the Run command on the Top Level Menu Bar of the Simulate
Flowsheet window. Therefore, to get to the Dynamics menu, do the following:
1. Select the Run command from the menu bar. The Run menu will appear.
2. Click the Dynamics option on Run menu. The Dynamics menu will appear.
These options are explained below.

EXIT:
The Exit command is used to close the Dynamics menu.
SET RUN TIME:
Please refer to the section “Specifying Runtimes, time Steps, and/or Stop Criteria”
RUN FROM INITIAL STATE:
Selecting this option will cause the program to return to the initial conditions and rerun the entire
simulation. All results from previous simulations will be discarded.
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RUN FROM CURRENT:

Selecting this option will continue the simulation from the current state, i.e., from the last calculated
result. In order to use this option, time beyond the current state must be scheduled on the Set runtime
option above.
RESTORE TO INITIAL STATE:
This option will restore the initial conditions specified. All previous calculations will be discarded. It is
necessary to exercise this option in order to change certain flowsheet variables. Once a simulation has
taken place, CHEMCAD will not allow you to change any variables which might produce thermodynamic
inconsistencies if the simulation is continued. Therefore, the restore command is necessary to enable
changes to these variables.
RECORD STREAMS:
Unless specifically requested by the user, the dynamic history of streams is not saved by the program.
Unsaved streams cannot be reported or plotted once the simulation is finished. The Record Stream
dialog box is used to specify which streams are to be recorded or saved during the simulation. In
addition, it is used to specify which streams are to be plotted or the computer screen during the
simulation or "run time". The procedure for these specifications is as follows:
1. To specify that a stream is to be recorded, but not plotted during runtime, simply enter the stream 10
number in one of the labeled fields provided for this purpose. Then click the [OK] button.
2. To specify that a stream is to be plotted during runtime do the following:
• Enter the stream (1) number in one of the fields provided;
• Click on the Runtimeplot box next to the above field;
• Click on the [OK] button. The Dynamic Streams Plot Options dialog box will appear.
• Identify which variable(s) is to be plotted.
• Click [OK]. If more than one stream is to be plotted during runtime, then another Dynamic
Stream Plot Options dialog box will appear. One will appear for each stream requested.
When the stream variables for all the requested streams have been selected, the program
returns to the Dynamic Menu.
RECORD UNIT OPERATIONS:
Unless otherwise specified by you, CHEMCAD will only record the histories of batch reactors and
dynamic columns. For all other UnitOp and streams, only the initial and final variable values are
recorded. If you desire to view, plot, or report the historical results of these other UnitOps, then you must
instruct the program to do so using the Record Unit Operations dialog box. In addition, this dialog box
is used to specify which UnitOps are to be plotted during runtime. This procedure is similar to that
described above for streams.
RECORD PROCESS:
This option will allow you to specify that the entire flowsheet be saved at intervals you specify on this
screen.
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SAVE AS INITIAL STATE:

This option will allow you to specify that the entire flowsheet be saved at current conditions. If you select
this option, the original initial state conditions will be lost.
HELP:
This option will open the help facility for the dynamic menu.
Review the answers with the results and Plot commands
USING THE RESULTS COMMAND:
General use of the Results command is described elsewhere in sections listed below. However, notice
should be taken of the following points when viewing dynamic results.
1. Clicking on the Results command on the menu bar will cause the Results menu to open. This
menu contains a set of options for reviewing program output.
2. The answers for batch reactors can be reviewed using the Batch results and the Dynamic UnitOp
History options.
3. Dynamic column results are reviewed using the Dynamic Column History option.
4. The answers for other dynamic unit operations are reviewed using the Dynamic UnitOp History
command.
5. Stream histories are obtained using the Dynamic Stream History option.
6. The Unit Operations option can be used to produce a display of the input for a dynamic UnitOp.
Certain calculated values, such as final temperature, final level, etc., will also be displayed.
7. The Streams option will display properties and composition of any stream at end of the simulation.
8. A UnitOp and stream histories can be obtained for only for recorded UnitOps and streams.
For explanations of how to use the Results command, please refer to the following sections:
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How to Review Stream Properties

How to Review Stream Compositions
How to Set Flow Units for Results displays
CHEMCAD Tutorial for Windows: Reviewing the Results Interactively
CC-BATCH Tutorial: Reviewing the Results Interactively
USING THE PLOT COMMAND:
Stream histories and UnitOp histories are plotted using the Batch Reactor/DVSL History, Dynamic
Column History, Dynamic Stream History, and UnitOp History options on the Plot menu. With the
exception of batch reactors and dynamic columns, you must indicate to the program that a given stream
or UnitOp is to be recorded before the simulation is run, otherwise the data will not be available to plot.
For an explanation of plotting dynamic streams and unit operations, see the section titled:
How to Plot: Plot Menu Options
Multiple variables can be simultaneously plotted, but it is up to you to keep the engineering units straight.
Upon closing the selection dialog box (by clicking [OK]), the plot will be displayed in a Plot Window.
Using the editing facilities of this window, the plot can be modified as desired.
Multiple plot windows can be opened and tiled for simultaneous display if desired.
To close a plot, click the close button of the Plot window.
Unlike steady-state plots, tabulations of the numbers used to create the plot are not displayed in
WordPad. To obtain these values, you must generate a history report using the OUTPUT/REPORT
function, or you can send the plot values to EXCEL using the Graph\Data to EXCEL commands.
See also:
How to Plot
How to Generate a Report
CC-BATCH Tutorial – Plotting the Results
RE-RUNNING AND EXTENDING THE RUN
At the end of any dynamic simulation, CHEMCAD will know the following:
1. All of the numbers at time zero, i.e., the entire initial state.
2. All of the numbers at the ending time of the simulation, i.e., the entire final state.
3. The recorded numbers at each time in-between the initial and final states, i.e., selected portions of
the intermediate states.
Dynamic runs can be made only from states or times that are completely known. Therefore, in
CHEMCAD, dynamic runs can only be made from time zero or from the current state.
RE-RUNNING FROM TIME ZERO:
To rerun a simulation from time zero:
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1. Restore to initial state using the Restore to initial state command on the Dynamics menu or on
the Toolbar.
2. Make any desired changes to the initial state using the usual commands or on the Toolbar.
3. Rerun the simulation by clicking the Run from Time Zero command on the Dynamics menu.
RUNNING FROM THE CURRENT TIME:
To extend the simulation from the current state or time:
1. Open the Runtime dialog box by clicking the Set runtime command on the Dynamics menu or on
the Toolbar.
2. Add 1 to the current number shown in the No. of Operating Steps field, and enter the result in this
field. In other words, increment the number of operating steps by one.
3. Select the tab for the new operating step and complete the screen input in the same manner as
previous operating steps.
4. Close the Runtime dialog box.
5. Click the option Run from current time on the Dynamics menu or on the toolbar. The simulation
will begin.
You should note that some input changes can be made before extending the run. However, changes
made to certain variables after time zero may create thermodynamic inconsistencies. To prevent this,
CHEMCAD denies access to these variables unless the initial state has been restored.
Once the initial state has been restored, it is no longer possible to run from the current state.
HOW TO RUN A SENSITIVITY ANALYSIS
To run a sensitivity analysis you must call the Sensitivity Analysis menu, which looks like this:
The overall procedure for running a New Sensitivity Analysis is:

1. Select Run from the Simulate Flowsheet menu bar. The Run menu will appear.
2. Select the Sensitivity option from the Run menu. The Sensitivity Analysis menu will appear.
3. Select the New Analysis option. The New Analysis dialog box will appear.
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4. Enter a name for the sensitivity analysis, then click [OK]. The following menu will appear;
5. Specify the parameter(s) to be varied by clicking the Edit Independent Variable and (if two
independent variables are being used) the Edit Independent Parameters option and then
completing the Independent Variables dialog box.
6. Specify the variables to be recorded by clicking the Edit Recorded Variables option and completing
the Recorded Variables dialog box.
7. Select either the Run or the Run Selected Units option on the above menu. The normal
calculation sequence will be initiated. Therefore, the program will now check the input data and
display a message window if any warnings or errors exist.
8. Close the message window. If any errors are present, the calculation sequence will be terminated
and you will be returned to the Sensitivity Analysis menu. If no errors were present, and you have
activated the Display trace window on the Convergence dialog box, you will proceed to the
CHEMCAD Trace Window and Step 9 below. If the Display trace window option has not been
activated, the CHEMCAD Trace Window will not be displayed and you will proceed directly to the
calculations and step 12 below. (Please note that if no errors or warnings are present, no message
window will appear and this step will be skipped altogether).
9. Click the Go button. The sensitivity analysis will proceed and runtime messages will be sent to the
screen as the calculation proceeds. When the analysis is finished, the message Run finished will
appear at the bottom of the CHEMCAD Trace Window.
10. Using the elevator bar of the CHEMCAD Trace Window you may now browse the runtime
messages if so desired. Click the Close button to close the CHEMCAD Simulation Window. You
will be returned to the Sensitivity Analysis menu.
11. From the Sensitivity Analysis menu select Plot Results. The Sensitivity Analysis-XY Plot
12. The fields “Plot Title”, “Title (continued)”, “X axis label” and “Y axis label” are text fields providing
labels for the plot. The combo-check box in the lower left-hand corner lists all of the dependent
variables that were recorded during the sensitivity analysis calculations. The presence of a
checkmark in the box next to a variable means it will be included on the plot.
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Enter the labels and select the plot variables as desired. Then click [OK]. The plot will appear in a plot
window.
13. Edit and print the plot as desired. Refer to:

• "Using the Graphics Editing Window"
• "How to Put Text on a Drawing or Plot"
• "How to Move, Modify, Delete or Duplicate Objects"
• "How to Print"
• "Using the Toolbar Buttons"
14. When finished editing and printing, close the plot window (and therefore, the plot as well). You will
be returned to the main CHEMCAD window.
COMPLETING THE INDEPENDENT VARIABLE DIALOG BOX
The Independent Variable dialog box allows the user to specify the independent variable, or, in the
case where two independent variables exist, the first independent variable. The independent variable(s)
will be varied over a range of values in a defined number of steps. Because CHEMCAD can only plot
and report in two dimensions, no more than two independent variables are permitted in any given
sensitivity analysis.
VARIABLE IDENTIFICATION:
The variable identification convention used throughout CHEMCAD is:
1. Identify if the variable is a stream variable or a UnitOp variable using a choice box.
Click the appropriate circle to make a selection. The dot inside the circle indicates the current
selection.
2. Enter the object ID. The object ID is the ID number of the stream or UnitOp. The object ID for
stream number 4 is 4; the object ID for UnitOp number 2 is 2; etc. The object ID must be typed in.
3. Identify the Variable. Each stream or UnitOp has multiple variables associated with it. The user
must identify which one is to be varied. Once the stream or UnitOp is identified in steps one and
two above, CHEMCAD knows the correct variable list. When you click on the Variable field, this list
will be displayed. You can then scroll the list, and select the proper option by clicking on it or by
highlighting it and pressing the [Enter] key.
4. Identify the type of engineering units of this independent variable using the Variable Units field. In
other words, if the variable is a temperature, you should select “temperature” on the Variable Unit
list; if the variable is a pressure, you should select “pressure” from the Variable Unit list; etc. If this
identification is not made, the program will assume the variable is in internal CHEMCAD units (ºR,
psia, etc.)
5. In some cases the variable identified may involve a component. If so, identify which component in
the Comp field. Click on the field. CHEMCAD will display a list of the components for the current
job. Select from this list to close the field.
6. Give a Variable name. This step is optional. It provides a label for the plot.
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VARY THIS VARIABLE FROM…TO…IN…EQUAL STEPS:

These three fields enable the user to identify how the independent variables are to be varied during a
sensitivity analysis. You must specify the following variables:
• From the starting value for the x-axis variable.
• To the last value for the x-axis variable.
• Steps the number of points to be used. Five steps mean four intervals.
COMPLETING THE DEPENDENT VARIABLE DIALOG BOX
Dependent variables are variables whose values are calculated and recorded as the independent
variable(s) is changed. Any stream or UnitOp variable can be a dependent variable.
Up to ten dependent variables can be tracked during a sensitivity analysis. To identify a dependent
variable, click the appropriate dependent variable tab, and enter the Object, Object ID, variable number
and variable engineering units. The procedure for this is outlined in "Variable Identification" in the
section above. Then, if desired, make entries for the:
• Scale Factors this is a number by which the dependent variable is multiplied when it is plotted.
This is normally used to display a given variable more (or less) prominently.
• Label this is text. The label is shown in the plot legend to identify the dependent variables.
USING OPTIMIZATION IN CHEMCAD
The Optimization option under the Run menu allows you to maximize or minimize a stream or unit
operation variable (Objective Function) given certain independent variables and constraints.
IMPORTANT NOTE: Always make a backup copy of your job before beginning an
optimization. This way, if the optimization introduces any instability or causes
your flowsheet to stop converging, you still have a fully functional version of
your job available.
When you first select the Optimization option, you will see the following screen:
The options on this screen are as follows:

Exit – leaves this menu and returns to CHEMCAD without performing an optimization.
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Define Objective Function – this option allows you to specify which stream or unit operation variable
you would like to minimize or maximize, and it brings up the following screen:

• Title – give your function a title for plotting, etc.
• Type – specify whether the variable is for a stream or unit operation (Equipment)
• Equip/Stream ID – specify either the stream number or equipment number from the flowsheet
• Variable No. – specify the variable number that corresponds to the variable you wish to
maximize or minimize. Obviously, this number is different for different pieces of equipment.
Consult the online help in CHEMCAD to find the correct variable number
• Variable Unit – you must select the units that correspond to the variable you have selected
• Object name – give your objective function (variable) a name for plotting, etc.
• Min/Max – specify whether you want the function to be maximized or minimized
• Scale – specify a scale to be applied to your variable value, default = 1
Independent Variables – this option allows you to specify which variables CHEMCAD’s optimization
can adjust to try to minimize or maximize your objective function. The following screen appears when
this option is selected:
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• Page 1/Page 2/…/Page 5 – these options allow you to specify up to 10 independent variables
(2 per page)
• Type – specify whether the variable is for a piece of equipment or a stream
• Equip/Stream ID – specify the stream or equipment number from the flowsheet
• Variable No. – specify the variable number that corresponds to the independent variable you
wish to have CHEMCAD adjust. See CHEMCAD’s online help system for help finding the
correct number(s)
• Variable Unit – specify from the drop down box what engineering units correspond to the
variable specified
• Initial Value – specify the value to be used as the optimization begins
• Perturb. Size – specify the step size for the independent variable (used for calculating the next
value of the objective function)
• Variable name – give your variable a name used for reporting, plotting, etc.
• Variable range /Value 1/Value 2 – You have the following options here:
i. Unconstrained – no constraints to the value of this variable
ii. Value 1 <= X <= Value 2 -- the variable must stay greater than or equal to Value 1, but
less than or equal to Value 2
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iii. X <= Value 1 – the variable must be less than or equal to Value 1
iv. X >= Value 1 – the variable must be greater than or equal to Value 1
v. X = Value 1 – use this option to fix the variable at Value 1
Constraints – this allows you to specify that up to 10 dependent variables to be constrained. When you
select this option, the following screen appears:

• Page 1/Page 2/…/Page 5 – these options allow you to specify up to 10 dependent variable
constraints (2 per page)
• Type – specify whether the variable is for a piece of equipment or a stream
• Equip/Stream ID – specify the stream or equipment number from the flowsheet
• Variable No. – specify the variable number that corresponds to the dependent variable you
wish to constrain. See CHEMCAD’s online help system for help finding the correct number(s)
• Variable Unit – specify from the drop down box what engineering units correspond to the
variable specified
• Variable name – give your variable a name used for reporting, plotting, etc.
• Variable range /Value 1/Value 2 – You have the following options here:
i. Unconstrained – no constraints to the value of this variable
ii. Value 1 <= X <= Value 2 -- the variable must stay greater than or equal to Value 1, but
less than or equal to Value 2
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iii. X <= Value 1 – the variable must be less than or equal to Value 1
iv. X >= Value 1 – the variable must be greater than or equal to Value 1
v. X = Value 1 – use this option to fix the variable at Value 1
Settings – This option allows you to specify miscellaneous optimization options. The following screen
appears when you select this option:

• Print level – you may specify the level of detail generated in the report. With no entry, the
default is 0, but you may enter a number 0 to 4, 4 being the highest level of detail.
• Iterations – Enter the highest number of iterations for CHEMCAD to try before stopping.
• Tolerance – Enter the tolerance for the objective function solution.
• Derivatives – you have the following options here
Forward differences – When calculating the slope of the function, you may have CHEMCAD
use forward differences (calculate one forward point, then use the slope of the line between it
and the current point)
Central differences – Alternatively, CHEMCAD can use one forward point and one backward
point, and then use the slope of the line between those two points. This method is obviously
slightly slower, but can be more accurate.
Define Calculation Sequence – This option allows the user to specify his/her own calculation
sequences to be performed during the optimization.
Perform Optimization – Select this option when you have specified all of the information in the above
screens and are ready to have CC-STEADY STATE perform the optimization. Once CC-STEADY
STATE has found a solution or has reached the number of iterations you specified without a solution, a
report will be generated and sent to Wordpad.
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HOW TO BUILD USER ADDED SYMBOLS AND ICONS
CHEMCAD provides a utility called Symbol-Builder, which is used to build and save user added
symbols and icons. Symbol-Builder is called by clicking on the Edit command on the menu bar. The
Edit Menu will appear. At the bottom of the menu is the Symbol Builder command. Click on it and the
following window will open:
There are nine commands on the menu bar. These are:

• File – For file management and printing.
• Edit – Provides the Undo, Redo, Cut, Copy, Paste and Select All commands. Also provides
object manipulation commands.
• View – Turns the Toolbar, Status Bar, and Palette on and off. Also provides commands for
controlling the grid, page bounds and zoom features.
• Structure – Groups and ungroup objects, and sends objects forward and back.
• Align – Provides a wide range of object alignment options.
209
• Graphics – Allows settings of fill patterns, pen size, arrow direction, etc.
• Palette – Opens, creates, and saves UnitOp and symbol palettes. Also controls the
dimensions of the CC-Builder palette.
• Window – Controls the display of open windows.
• Help – Provides access to the CHEMCAD help system.
These commands along with the palette provide the tools from building and saving icons and symbols.
SYMBOL BUILDER PALETTE
The CC-Builder palette is the primary tool for the creation of icons and symbols. The palette has eleven
squares each of which provides a graphics or icon creation function. These functions are:
The rotation function will
rotate any graphics object The rectangle function draws
through any angle. rectangles and squares.
The elipse function

draws circles and Draws single
elipses. segment straight
lines.
The multiline function
draws a series of The polygon function draws
connected lines. single segment lines.
The text function
puts lines of text on
the icon or symbol.
The inlet function creates
stream inlet points on UnitOp
The outlet function creates icons. Stream inlet points are
stream inlet points on UnitOp the locations of inlet streams.
icons. Stream outlet points are
the locations of outlet streams.
Use of the rotation, rectangle, ellipse, line, multiline, polygon, and text functions are described in the
following sections of this User’s Guide:
• “Drawing with the Palette”

• “How to rotate an object using the Palette”
• “How to place text on a drawing”
• “The Main Palette”
Use of the inlet, outlet, and link commands are in the next section.
210
PROCEDURE FOR BUILDING AND SAVING UNITOP ICONS
The following procedure describes how to build UnitOp icons:

1. Open Symbol Builder
To open CC5 Symbol Builder; click the Symbol Builder command on the Edit Menu.
2. Start with the symbol from CHEMCAD (If you wish to start from scratch, skip to #3):
If you want to start with one of our “Standard” icons here’s how. Using the File->Open menu option,
open up the symbols directory. The symbols directory is located in the CC5\Import directory. So if
CHEMCAD is installed on your C: drive, the path will be C:\CC5\import\symbols.
Once you have the symbol open, save it to your cc5data directory (C:\CC5DATA usually)
Now you can make changes to the symbol.
3. Draw or edit the symbol for the unit operation.
Using the rotation, rectangle, ellipse, line, multiline, polygon and text functions on the palette, create
the graphics portion of the icon. Other commands from the menu bar are also for this purpose.
These commands include:
• The Fill Pattern, Pen Style, Arrowheads, Color, Font, and Import Bitmap commands located
on the Graphics menu. Click the Graphics command on the menu bar to access them. A
description of these commands is provided in “The Format Command” section of this User’s
Guide.
• The Align command is useful for properly positioning objects.
• The Flip Horizontal, Flip Vertical, 90 Clockwise, and 90 Counter-clockwise commands
located on the Edit menu are also useful for positioning and orienting objects. A description of
these commands is given in the “How to Move, Modify, Delete and Flip Objects” section of
this User’s Guide.
• The Grid Visible and Snap to Grid commands on the View menu assist in positioning objects.
• The Bring to Front and Send to Back commands on the Structure menu enable you to
properly lay one object on top of another.
4. Position the stream inlet and outlet points on the boundaries of the icon.
To place a stream inlet on the icon:
• Click on the inlet square on the palette.
• Point to the desired inlet location.
• Press the left mouse button once.
The inlet symbol will appear at the designated location and an ”inlet number” will be assigned to
it. Numbers are assigned in the order of inlet placement starting from one.
Outlet points are placed in a similar way.
211
5. Group the individual objects into a single object.

The UnitOp icon is created by grouping the individual circles, lines, squares, inlets, outlets, etc., into
a single object. To do this:
• Select all of the objects to be included in the icon by drawing a rectangle around it. To do this,
first point to one corner of the rectangle. Then, while keeping the left mouse button depressed,
move the cursor to the opposite corner of the rectangle. Finally, release the mouse button. All
objects within the rectangle will be selected. This will be indicated by the presence of small,
black selection boxes at the corners of each selected object.
• Click on the Structure command on the menu bar. The Structure menu will open.
• Click on the Group command on the Structure menu. The original selection boxes (around
the individual objects) will disappear and four new selection boxes will appear at the corners of
the grouped object. The UnitOp icon has been created.
6. Save the icon as a symbol (sym) file.
The icon must be saved as a symbol file before it can be inserted in to the palette. The save
procedure is:
• Click the File command on the menu bar. The File menu will open.
• Select the Save as… option from the File menu. The Save As dialog box will open.
• Choose a name for the icon. This name must have a .sym extension. Type this name into the
File name: field of the dialog box.
• Click the [Save] button. The dialog box will close and a file called <filename>.sym will be
saved.
7. Save the symbol to a UnitOp [sub]palette.
The procedure for this is:
• Click on the Palette command on the menu bar. The Palette menu will open.
• Select the Insert as CHEMCAD palette command on the Palette menu. The Select Unit
Operation type dialog box will appear.
• Select the unit operation type for this icon and click [OK]. The user added sub-palette for this
Unit Operation will be displayed; the symbol you created will be on this palette. The icon is
assigned the mathematical model for the unitop that you chose in this step.
The UnitOp is now a part of the CHEMCAD Suite. The next time you call the sub-palette for this
UnitOp, your icon will appear.
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USER ADDED PALETTE NAMES
1. controller ucontroller_01.dis Small palette

ucontroller_02.dis medium palette
ucontroller_03.dis large palette
2. compressor ucompressor_01.dis small palette
ucompressor_02.dis medium palette
ucompressor_03.dis large palette
3. divider udivider_01.dis small palette
udivider_02.dis medium palette
udivider_03.dis large palette
4. extractor uextrator_01.dis small palette
uextrator_02.dis medium palette
uextrator_03.dis large palette
5. feed ufeed_01.dis small palette
ufeed_02.dis medium palette
ufeed_03.dis large palette
6. fired_heater ufired_heater_01.dis small palette
ufired_heater_02.dis medium palette
ufired_heater_03.dis large palette
7. flash uflash_01.dis small palette
uflash_02.dis medium palette
uflash_03.ds large palette
8.gibs_reactor ugibs_reactor_01.dis small palette
ugibs_reactor_02.dis medium palette
ugibs_reactor_03.dis large palette
9. heat_exchanger uheat_exchanger_01.dis small palette
uheat_exchanger_02.dis medium palette
uheat_exchanger_03.dis large palette
10. kinetic_reactor ukinetic_reactor_01.dis small palette
ukinetic_reactor_02.dis medium palette
ukinetic_reactor_03.dis large palette
11. mixer umixer_01.dis small palette
umixer_02.dis medium palette
umixer_03.dis large palette
12. pid_controller upid_controller_01.dis small palette
upid_controller_02.dis medium palette
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upid_controller_03.dis large palette

13. product uproduct_01.dis small palette
uproduct_02.dis medium palette
uproduct_03.dis large palette
14. pump upump_01.dis small palette
upump_02.dis medium palette
upump_03.dis large palette
15. scds_column uscds_column_01.dis small palette
uscds_column_02.dis medium palette
uscds_column_03.dis large palette
16. solid_washer usolid_washer_01.dis small palette
usolid_washer_02.dis medium palette
usolid_washer_03.dis large palette
17. stoichimetric ustoichimetric_01.dis small palette
ustoichimetric_02.dis medium palette
ustoichimetric_03.dis large palette
18. stream_reference ustream_reference_01.dis small palette
ustream_reference_02.dis medium palette
ustream_reference_03.dis large palette
19. tower utower_01.dis small palette
utower_02.dis medium palette
utower_03.dis large palette
20. vacuum_filter uvacuum_filter_01.dis small palette
uvacuum_filter_02.dis medium palette
uvacuum_filter_03.dis large palette
21. valve uvalve_01.dis small palette
uvalve_02.dis medium palette
uvalve_03.dis large palette
22. vessel uvessel_01.dis small palette
uvessel_02.dis medium palette
uvessel_03.dis large palette
23. component_separator ucomponent_separator_01.dis small palette
ucomponent_separator_02.dis medium palette
ucomponent_separator_03.dis large palette
24. tower_plus utower_plus_01.dis small palette
utower_plus_02.dis medium palette
utower_plus_03.dis large palette
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25. dynamic_vessel udynamic_vessel_01.dis small palette

udynamic_vessel_02.dis medium palette
udynamic_vessel_03.dis large palette
26. baghouse_filter ubaghouse_filter_01.dis small palette
ubaghouse_filter_02.dis medium palette
ubaghouse_filter_03.dis large palette
27. batch_column ubatch_column_01.dis small palette
ubatch_column_02.dis medium palette
ubatch_column_03.dis large palette
28. batch_reactor ubatch_reactor_01.dis small palette
ubatch_reactor_02.dis medium palette
ubatch_reactor_03.dis large palette
29. calculator ucalculator_01.dis small palette
ucalculator_02.dis medium palette
ucalculator_03.dis large palette
30. centrifuge ucentrifuge_01.dis small palette
ucentrifuge_02.dis medium palette
ucentrifuge_03.dis large palette
31. control valve Ucontrol_valve_01.dis small palette
Ucontrol_vavle_02.dis medium palette
Ucontrol_vavle_03.dis large palette
32. crusher_grinder ucrusher_grinder_01.dis small palette
ucrusher_grinder_02.dis medium palette
ucrusher_grinder_03.dis large palette
33. crystallizer ucrysallizer_01.dis small palette
ucrystallizer_02.dis medium palette
ucrystallizer_03.dis large palette
34. cyclone ucyclone_01.dis small palette
ucyclone_02.dis medium palette
ucyclone_03.dis large palette
35. electro_precipitator uelectro_precipitator_01.dis small palette
uelectro_precipitator_02.dis medium palette
Uelectro_precipitator_03.dis large palette
36. equilibrium uequilibrium_01.dis small palette
uequilibrium_02.dis medium palette
uequilibrium_03.dis large palette
37. expander uexpander_01.dis small palette
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uexpander_02.dis medium palette

uexpander_03.dis large palette
38. hydrocyclone uhydrocyclone_01.dis small palette
uhydrocyclone_02.dis medium palette
uhydrocyclone_03.dis large palette
39. LLV_flash ullv_flash_01.dis small palette
ullv_flash_02.dis medium palette
ullv_flash_03.dis large palette
40. LNGH ulngh_01.dis small palette
ulngh_02.dis medium palette
ulngh_03.dis large palette
41. loop uloop_01.dis small palette
uloop_02.dis medium palette
uloop_03.dis large palette
42. phase_generator uphase_generator_01.dis small palette
uphase_generator_02.dis medium palette
uphase_generator_03.dis large palette
43. pipe upipe_01.dis small palette
upipe_02.dis medium palette
upipe_03.dis large palette
44. ramp_control uramp_control_01.dis small palette
uramp_control_02.dis medium palette
uramp_control_03.dis large palette
45. recorder urecorder_01.dis small palette
urecorder_02.dis medium palette
urecorder_03.dis large palette
46. screen uscreen_01.dis small palette
uscreen_02.dis medium palette
uscreen_03.dis large palette
47. sedimentator usedimentator_01.dis small palette
usedimentator_02.dis medium palette
usedimentator_03.dis large palette
48. shortcut_cloumn ushortcut_column_01.dis small palette
ushortcut_cloumn_02.dis medium palette
ushortcut_column_03.dis large palette
49. solids_dryer usolids_dryer_01.dis small palette
usolids_dryer_02.dis medium palette
216
usolids_dryer_03.dis large palette

50. tank utank_01.dis small palette
utank_02.dis medium palette
utank_03.dis large palette
51. time_delay utime_delay_01.dis small palette
utime_delay_02.dis medium palette
utime_delay_03.dis large palette
52. time_switch utime_switch_01.dis small palette
utime-Switch_02.dis medium palette
utime_switch_03.dis large palette
53. venturi_scrubber uventuri_scrubber_01.dis small palette
uventuri_scrubber_02.dis medium palette
uventuri_scrubber_03.dis large palette
54. addx uaddx_01.dis small palette
uaddx_02.dis medium palette
uaddx_03.dis large palette
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Process Simulation Essentials
Example Book
All material © 2021 Chemstations, Inc.
Table of Contents
1 – Thermodynamics
Thermodynamics Selection: Chemicals.................................................................................... 3
Thermodynamics Selection: Hydrocarbons .............................................................................. 5
Global and Local Thermodynamics .......................................................................................... 7
Binary Interaction Parameter (BIP) Regression ........................................................................ 8
2 – Phase Equilibria
Flash Calculations .................................................................................................................. 10
Vapor-liquid Equilibrium: Non-ideal Systems .......................................................................... 12
Vapor-liquid Equilibrium: Azeotropes ..................................................................................... 14
Vapor-liquid-liquid and Liquid-liquid Equilibrium ..................................................................... 17
3 – Separators
Distillation Basics: Benzene/Toluene ..................................................................................... 18
Distillation Models in CHEMCAD............................................................................................ 20
Column Design: Benzene/Toluene/Xylene ............................................................................. 22
Column Performance: Benzene/Toluene................................................................................ 24
Absorption and Stripping ........................................................................................................ 26
Liquid-liquid Extraction ........................................................................................................... 28
Ethyl Acetate by Reactive Distillation ..................................................................................... 29
1
4 – Reactors
Reactor Models in CHEMCAD ............................................................................................... 30
EREA Shift and Methanation Reactors................................................................................... 31
Equilibrium Reactor (EREA) ................................................................................................... 33
Kinetic Reactor (KREA) .......................................................................................................... 34
5 – Heat Exchangers
Heat Exchangers: Principles and Applications ....................................................................... 36
Heat Exchangers: Use Cases ................................................................................................ 38
Heat Exchangers: Equipment Design, Sizing, and Costing .................................................... 40
Heat Exchangers: CC-THERM Modes ................................................................................... 42
6 – Recycle
Recycle: Closing the Loop...................................................................................................... 44
Nested Recycle: Closing the Inner Loop ................................................................................ 45
Nested Recycle: Closing the Outer Loop................................................................................ 46
7 – Pressure
Flow Models: Input Specifications .......................................................................................... 47
Single-branch Piping Configurations ...................................................................................... 49
8 – Reports and Charts
Reports: Benzene/Toluene/Xylene Distillation ........................................................................ 51
Charts: Phase Equilibria ......................................................................................................... 53
Charts: Benzene/Toluene Distillation ..................................................................................... 55
Charts: Exchangers and Plug Flow Reactor ........................................................................... 57
9 – Tools
Tools: UnitOps ....................................................................................................................... 59
Tools: META UnitOp .............................................................................................................. 60
Tools: Child Simulation for META UnitOp ............................................................................... 61
Tools: Sensitivity Analysis ...................................................................................................... 63
Controller: Simple Applications .............................................................................................. 65
Controller: Refrigeration Cycle ............................................................................................... 66
Controller: Separators ............................................................................................................ 68
2
Thermodynamics Selection: Chemicals
The selection of K-value and enthalpy models is the most critical step in process
simulation. An improper selection leads to unreliable results.
Once you have selected all the components involved in the process, the Thermodynamic
Suggestions dialog box will appear. You can either click Cancel to enter thermodynamics
manually, or enter the desired parameters. In this example, an equimolar mixture of
acetonitrile and benzene is flashed with specified P = 101325 and mole vapor fraction =
0.05.
With this example, you can learn about the typical K-value models used for non-ideal
solutions. These K-value models are based upon the excess Gibbs free energy and use
activity coefficient methods (e.g., Wilson, NRTL, UNIQUAC, and UNIFAC), as well as
binary interaction parameters (BIPs).
To learn more, press [F1] to open the CHEMCAD help file, then see the help topics called
"Types of Solutions" and "Thermodynamics."
Using the Thermodynamic Suggestions (using default conditions):

On the Thermophysical tab, in the Setup group, select Thermodynamic
Suggestions, then click OK. Considering the components and the temperature and
pressure range, the algorithm suggests NRTL as the K-value and Latent Heat as the
enthalpy model. The next step is the Thermodynamic Settings dialog, where you can
make further changes or override the selection made by the algorithm. Click OK to
accept the selection. The window containing the NRTL binary interaction parameters
(BIPs) appears next.
Note: Use the suggestions of the algorithm as a guide only. Proper selection of
thermodynamics is the engineer's responsibility. Your simulation may call for the use of a
different model.
3
For instance, the acetonitrile/nitromethane system is fairly ideal, and using the Ideal
Vapor Pressure (Raoult's Law) or an activity coefficient model (NRTL, UNIQUAC) won't
make much difference. This is not the case for acetonitrile/benzene or benzene/water,
where the departure from ideal behavior is strong. For instance, the acetonitrile/benzene
forms an azeotrope, and the benzene/water system exhibits liquid-liquid and vapor-
liquid-liquid equilibrium.
Entering thermodynamics manually: Suppose you want to use UNIQUAC or UNIFAQ

instead of NRTL. On the Thermophysical tab, in the Setup group, select
Thermodynamic Settings. In the K-value Models tab, click the Global K-value
Model drop-down and select UNIQUAC. In the Enthalpy Models tab, leave the Global
Enthalpy Model setting as it is (Latent Heat). Does choosing UNIQUAC give a different
result for the flash calculation? What about when you choose UNIFAQ?
Note: In the K-value Models tab, change the Global Phase Option to
Vapor/Liquid/Liquid/Solid so that if liquid-liquid equilibrium exists, Stream 3 will
contain the light liquid phase.
To use this example, select a pair of components and specify composition in the feed.
Open the Thermodynamic Settings dialog and change the Global K-value Model
setting. Run the simulation and evaluate the results for the liquid streams. Notice any
differences among Ideal Vapor Pressure (VAP), NRTL, UNIQUAC, and UNIFAC. Notice if
more than one liquid phase exists.
To generate the TXY diagram and XY diagram for any pair of components in this
simulation, click the Charts drop-down in the Results group of the Home tab, then
select TPXY under the Thermodynamic category.
To learn more about selection of thermodynamic methods, visit

www.chemstations.com/Knowledge_Center and download the PDF "Selection of
Thermodynamic Methods". See Appendix III, "Thermodynamic Model Selection--
Application Tables."
4
Thermodynamics Selection: Hydrocarbons
Suggestions dialog box appears. You can either click Cancel to enter thermodynamics
manually, or enter the desired parameters. In this example, a mixture of hydrocarbons
and water is flashed at T = 300 K and P = 690 kPa.
Using the Thermodynamic Suggestions (using default conditions): On the

Thermophysical tab, in the Setup group, select Thermodynamic Suggestions, then
click OK.
Using the Thermodynamic Suggestions (specifying process conditions): On the

Thermophysical tab, in the Setup group, select Thermodynamic Suggestions and
enter the temperature (260-360 K) and pressure range (101325-700000 Pa) for the
process, then click OK.
Considering the components and the temperature and pressure range, the algorithm
suggests Soave-Redlich-Kwong (SRK) as both the K-value and enthalpy models. The
next step is the Thermodynamic Settings dialog box, where you can make further
changes or override the selection made by the algorithm. Notice that the
Water/Hydrocarbon Solubility option is marked as Immiscible. As a result, Stream 4 has
pure water.
Note: If water is not part of the process but is used as a utility, it is recommended that
you select water as a component to ignore in the Thermodynamic Suggestions dialog
box, to prevent a misleading selection.
5
Importance of the specified temperature and pressure range: Suppose the
process occurs at very low temperature ( < -70 °C) and high pressure ( > 10000000
Pa). Open the Thermodynamic Suggestions dialog and enter a temperature range of 180
to 250 K and a pressure range of 101325 to 1e+06 Pa.
Notice how the temperature and pressure range affects the selection. The algorithm now
suggests Peng-Robinson (PR) instead. PR is a common selection when the process
conditions are extreme.
different model.
Entering thermodynamics manually: Suppose you want to use Peng-Robinson (PR)

instead of SRK, even if the process conditions are not extreme. On the
Thermophysical tab, in the Setup group, select Thermodynamic Settings. In the K-
value Models tab, click the Global K-value Model drop-down and select PR. In the
Enthalpy Models tab, click the Global Enthalpy Model drop-down and select PR as
well. Does choosing PR give a different result for the flash calculation?

Thermodynamic Methods." See Appendix III, "Thermodynamic Model Selection--
6
Global and Local Thermodynamics
In this example, Flash UnitOp #1 uses global flowsheet thermodynamics (K-value =

NRTL), while Flash UnitOp #2 uses local thermodynamics (K-value = UNIQUAC).
A mixture of ethanol and water at 170 °F and atmospheric pressure is used for this
example. Both Flash UnitOps have the same specifications.
To review or change the Global K-value: on the Home tab, in the Setup group, click
Thermodynamic Settings, then click the Global K-value Model drop-down list.
To set local thermodynamics: on the Home tab, in the Setup group, click
Thermodynamic Settings, then check the Set local thermodynamics option. Click
OK, then enter 2 for the UnitOp ID and click OK again. A new dialog box will appear,
where you can select a different K-value (and/or enthalpy model) for the selected
UnitOp.
To review the thermodynamics for the flowsheet, click the Reports drop-down (Home
tab, Results group). Under the Flowsheet heading, choose Thermodynamics. Notice
that the vapor fraction and enthalpy of the feed are governed by the Global K-value.
Then, the Flash UnitOp flashes the feed using the local K-value, thus giving a slightly
different result.
This feature is often used when the phase equilibrium calculations for a unit within the
process require a particular Equation of State or Activity Coefficient model.
To see this in action, go to the My Simulations directory, and in your examples

subdirectory, find the Biodiesel folder. Open the example simulation called "Acid-
catalyzed biodiesel." Another good example to try is "Post-combustion CC - MEA" under
the Carbon Capture folder.
7
Binary Interaction Parameter (BIP) Regression
This example details how to review available BIPs in CHEMCAD's database, enter BIPs
manually, and regress BIPs from VLE data. This is an advanced topic.
Binary interaction parameters (BIPs) are empirical interaction parameters specific to an

i-j molecular pair.
To learn more about BIPs, press [F1] to open the CHEMCAD help file, then see the help
topic called "Overview of BIPs in CHEMCAD."
First, three BIP sets were created (Home tab, Setup group, Thermodynamic
Settings, K-value Models tab, enter 3 under No. of BIP sets).
Set 1 uses built-in BIPs from CHEMCAD's database. Click the Component Database
tab, then in the System Database group, click the BIP Data drop-down and choose
Database BIPs. Choose any pair of components to review available BIPs.
Set 2 has BIP parameters entered manually. Click the Thermophysical tab, then in the
Binary Interactions group, click Edit BIPs. Here, the recommended values found in
DECHEMA's Chemistry Data Series - Vapor-Liquid Equilibrium Data Collection for the
Acetone/Water binary system were entered in the Bij, Bji, and Alpha ij columns, thus
overriding CHEMCAD's built-in parameters.
Note: the values as shown on the reference have been divided by Gas constant R in
CHEMCAD R = 1.98721 cal/mol/deg.K to make them comparable to CHEMCAD's.
Set 3 was created after regressing VLE data for acetone (1)/water (2) at a constant
pressure of 1.013 bar from the same source. To perform a BIP regression, click the
Thermophysical tab, then in the Binary Interactions group, click BIP Regression.
8
Select the components, then Regress TPxy/Pxy/Txy VLE data and enter data in the
appropriate columns. (For more, see the "BIP Regression" help topic.)
Note: The first component you select will be treated as the i component by the program.
Make sure that your selection matches the proper i component in the VLE data.
Review the flowsheet specifications and BIPs by clicking the Reports drop-down (Home
tab, Results group) and choosing Thermodynamics under the Flowsheet heading.
Note: i and j refer to the order in the component list (i.e., acetone = 1; water = 2).
To compare the results, activate the BIP set first (Home tab, Setup group,
Thermodynamic Settings, K-value models tab). In the Default BIP set field, type
the number of the BIP set of interest, then run the simulation. Do results differ when
using the various BIP sets?
Reference:
Gmehling et al. "Vapor-Liquid Equilibrium Data Collection," Chemistry Data Series, vol. I,
part 1b, DECHEMA, Frankfurt/Main, 1988. pp. 146 and 153.
9
Flash Calculations
In Vapor-Liquid Equilibrium (VLE), liquid and vapor phases coexist in equilibrium. When
the overall composition is known (feed composition), then two variables are required to
fix the state of the system.
The Flash UnitOp modes offer combinations of variables to be specified: temperature,

pressure, vapor fraction, and heat duty.
Based on the feed composition and conditions, the Flash UnitOp calculates the other
variables, as well as the quantities and compositions of the vapor and liquid phases in
equilibrium.
Modes 0 and 2: Use inlet T and P or Specify T and P, respectively.
Modes 1 and 4: Specify vapor fraction (V/F) and P or T, respectively.
Modes 3 and 5: Specify T or P and heat duty (H), respectively.
Modes 6 and 7: Specify P or T and perform isentropic flash, respectively (not shown in
this example).
Modes 8 and 9: Specify P or T and water dew point T or P, respectively (not shown in
this example).
This example shows the typical Flash calculations using an equimolar mixture of benzene
(1)/ethylbenzene (2), which is wide-boiling and thus easily separated.
10
Additional exercises:
a) Change feed conditions and observe how calculations change.
b) Non-equimolar mixture of benzene (1)/ethylbenzene (2).
c) Benzene (1)/toluene (2) mixture at various compositions.
d) Benzene (1)/cyclohexane (2) mixture at various compositions. Can you find the
azeotropic composition?
e) Benzene (1)/toluene (2)/ethylbenzene (3) mixture.
To generate binary TPXY charts, click the Charts drop-down (Home tab, Results group)
and select TPXY. Specify the two components (1 for the most volatile) and either
constant pressure (PXY) or constant temperature (TXY).
Reference:
Smith J.M., Van Ness, H.C. & Abbott M.M. "Introduction to Chemical Engineering
Thermodynamics." Seventh Edition, McGraw-Hill. pp. 341-347, 367-369.
11
Vapor-liquid Equilibrium: Non-ideal Systems
In this example, the Flash UnitOp is used to model a single vapor-liquid equilibrium
stage.
All Flash UnitOps have Mode 2 specified (Specify T and P; calculate V/F and Heat). You
can specify other modes to perform various calculations. See the example called
_Process Simulation Essentials\2 Phase Equilibria\1 - Flash calculations.
CHEMCAD has built-in BIPs from numerous chemical components in the database. Click
the Component Database tab, then in the System Database group, click the BIP
Data drop-down and choose Database BIPs. Choose any pair of components to review
available BIPs.
12
Notice how the K-value selection determines the molar rate and composition for the
vapor and liquid products once the flash calculation is performed.
Click Stream Box (Drawing tab, Insert group) and then click Product Streams to
generate a table to compare the K-value models side by side.
You can test for two different systems as specified below. This example has case a) set
up and NRTL as the global K-value.
a) Positive deviation from Raoult's Law: Methyl Ethyl Ketone (1)/Toluene (2) at T = 50
°C and P = 20 kPa
b) Negative deviation from Raoult's Law: Tetrahydrofuran (1)/Carbon Tetrachloride (2)

at T = 30 °C and P = 20 kPa (change the specification for the Flash UnitOp too)
Local K-values have been used for the Flash UnitOps. The first Flash UnitOp (1) has
Global K-value, which can be modified by clicking Thermodynamic Settings (Home
tab, Setup group) and then clicking the Global K-value Model drop-down.
Note: Charts are generated using the Global K-value. Match the Global K-value to any of
the K-value models in the flowsheet. Then run the top Flash UnitOp (1). Select Stream 1
and then generate a TPXY chart (Home tab, Results group, Charts drop-down,
Thermodynamic heading, click TPXY).
Note: The use of local thermodynamics is for illustrative purposes as it is not typical to
have that many local K-value models in a single flowsheet.
Review the flowsheet specifications and BIPs for each activity coefficient by generating a
Thermodynamics report (Home tab, Results group, Reports drop-down, Flowsheet
heading, click Thermodynamics). Note that I and J refer to the order in the component
list.
Reference:
Thermodynamics." Seventh Edition, McGraw-Hill. pp. 348-350, 352-356, 435-439.
13
Vapor-liquid Equilibrium: Azeotropes
stage.
All Flash UnitOps have Mode 1 specified (Specify V/F and P; calculate T and Heat). You
activity coefficient methods (e.g., NRTL, UNIQUAC, and UNIFAC), as well as binary
interaction parameters (BIPs).
To learn more, press [F1] to open the CHEMCAD help file, then see the help topic called
Activity coefficient methods are used in processes where the solution is non-ideal or
highly non-ideal, two liquid phases may exist, and azeotrope(s) may exist.
available BIPs.
14
The purpose of this example is to determine whether the mixture forms an azeotrope,
and if so, at what temperature and composition this occurs.
Azeotropic mixtures are liquid mixtures that exhibit sufficiently large deviations from
Raoult's Law behavior. As a result, the T-x and T-y curves exhibit a minimum (positive
deviations) or a maximum (negative deviations) at constant pressure. At the azeotropic
point x1 = y1 and the dew point and bubble point curves intersect. A boiling liquid of this
composition (azeotropic point) produces a vapor of the same composition. No separation
is possible by distillation since the solution is constant boiling.
Notice how the K-value selection determines the azeotropic temperature and
composition. Notice that the Ideal Vapor Pressure and SRK models fail to detect
azeotropes.
This simulation enables you to do the following:
1) Test whether a pair of chemical components exhibits an azeotrope at P = 1 bar (or

other pressures).
2) Test whether or not a K-value method can predict the existence of such an azeotrope.
3) Estimate the azeotropic temperature and azeotropic point by looking at the TXY
diagram (Home tab, Results group, Charts drop-down, Thermodynamic heading,
click TPXY) and specifying pressure at 1 bar.
4) Estimate the azeotropic pressure and azeotropic point by looking at the PXY diagram
(again, click TPXY from the Charts drop-down) and specifying the temperature in
Celsius.
5) Perform flash calculations to determine dew point and bubble point of mixtures. At the
azeotropic composition, bubble T = dew T (for constant P).
Is the azeotropic temperature and composition the same for all K-values?
Is the azeotropic temperature and composition the same when you change the pressure?
Which of the K-values does not predict the existence of the azeotrope (when there is
one)?
Possible test cases:
Ethanol (1)/water (2); ethanol (1)/benzene (2); ethanol (1)/cyclohexane (2); ethanol
(1)/toluene (2); benzene (1)/cyclohexane (2); benzene (1)/toluene (2).
Note: Water exhibits Vapor-Liquid-Liquid and Liquid-Liquid equilibrium with benzene,

cyclohexane, and toluene. This example DOES NOT support this calculation. Please see
the example on VLLE and LLE (_Process Simulation Essentials\2 Phase
Equilibria\4 - VLLE and LLE) instead.
15
This example shows the ethanol (1)/water (2) system at constant P = 1 bar. The
composition of the feed is close to the azeotropic point.
Local K-values have been used for the Flash UnitOps. The first Flash UnitOp (1) has a
global K-value, which can be modified by clicking Thermodynamic Settings (Home
Note: TPXY charts (Home tab, Results group, Charts drop-down, Thermodynamic
heading, click TPXY) can be generated using any K-value. Under Specify
thermodynamics, use the K-value drop-down to select a K-value model. Click Add Row
to compare the results from different K-value models on the same chart. By default,
rows are initialized using the Global K-value.
Note: The use of local thermodynamics here is for illustrative purposes, as it is not
typical to have that many local K-value models in a single flowsheet.
Review the flowsheet specifications and BIPs for each activity coefficient using the
heading, Thermodynamics).
Note: I and J refer to the order in the component list.
Reference:
16
Vapor-liquid-liquid and Liquid-liquid Equilibrium
In this example, water is mixed with an organic feed and flashed at the inlet temperature
and pressure conditions.
NRTL was selected as the K-value for this example because it can predict liquid-liquid
equilibrium.
Note: The Global Phase Option has been changed to Vapor/Liquid/Liquid/Solid to allow
this calculation. This is set by clicking Thermophysical Settings (Home tab, Setup
group) and then selecting a Global Phase Option on the K-value Models tab.
To plot a TXY or PXY diagram, select stream 3 and generate a TPXY chart (Home tab,
Results group, Charts drop-down, TPXY). Select the pair of components, fix the
pressure (or temperature), and click OK to generate a TXY diagram and XY diagram.
What if you choose cyclohexane or toluene as the organic feed?
What if you change the temperature of the organic feed to 170 °F? Is there a vapor
phase?
What if you exchange the water for ethanol?
What if you add ethanol to the water feed? Does ethanol split into the liquid phases?
What is the phase distribution and composition if UNIQUAC or UNIFAC is used? To find
out, click Thermodynamic Settings (Home tab, Setup group) and then select
UNIQUAC as the Global K-value Model on the K-value Models tab.
17
Distillation Basics: Benzene/Toluene
In this example, a mixture of benzene and toluene is separated according to the

components’ relative volatilities. With this example, you can learn the basics of
multistage separation, as well as how to specify a simple Tower distillation model.
For an equilibrium stage at a given pressure, the range of possible product compositions
is bounded by the bubble point and dew point compositions at that pressure.
This concept is better understood by looking at the TXY diagram. On the Home tab, in
the Results group, click the Charts drop-down. Under the Thermodynamic heading,
choose TPXY and select the components in order of relative volatility (benzene = 1,
toluene = 2) at constant pressure of 1.72 bar. CHEMCAD generates TXY and XY charts.
Starting at 0.4 mole fraction of benzene (the feed composition), intersect the bubble
point (bottom curve) and dew point (top curve) at T = 118 °C. These are the mole
fractions of benzene in the liquid and vapor products, respectively. These in turn become
the feed compositions for streams 5 and 6. For stream 5, find the intersection with T =
115 °C to find the compositions of streams 7 and 8. Notice how the mole fraction of
benzene in the vapor increases continuously. The same can be done for stream 6 by
finding the intersection of the curves with T = 120.5 °C
18
Notice how the mole fraction of benzene in the liquid product decreases continuously. As
more equilibrium stages are added, benzene concentrates in the vapor, while toluene
concentrates in the liquid.
A distillation column consists of multiple equilibrium stages stacked together, which

allows the temperature variation from state to stage in order to carry out the progressive
separation.
For this example, a Tower distillation column with 10 stages was used to separate the
mixture. The reflux ratio was set at 1 and the bottoms mole rate at 50 kmol/h.
Determine the effect of the separation when:
1. Number of stages is increased.
2. Reflux ratio is increased (how does the calculated duty change?).
3. Bottoms rate is increased/decreased.
To learn more about column performance, see _Process Simulation Essentials\3

Separators\4 - Distillation column performance.
19
Distillation Models in CHEMCAD
This example shows CHEMCAD's steady-state distillation models. A narrow-boiling

hydrocarbon mixture is separated using the Tower, SCDS, and Tower Plus columns. The
Shortcut column is used to get an estimate for the minimum number of stages required
to split n-butane (light key) from i-pentane (heavy key).
CHEMCAD offers both shortcut and rigorous methods for solving multicomponent
distillation problems. The shortcut method uses non-rigorous thermodynamics, and is
based on the assumption of constant molal overflow, which does not happen in reality.
Both rigorous methods use thermodynamics to calculate mass and energy balances,
which model real behavior.
The Shortcut model (SHOR) uses the Fenske-Underwood-Gilliland method. Both rating
and design cases are provided.
For this example, design mode was used to calculate the minimum number of stages
required when reflux ratio and the split fractions of light key and heavy key components
are specified.
Note: This method may not be suitable for column design and may give incorrect results
in systems with azeotropes. It should be used to obtain only an estimate for the
minimum number of stages before designing a Tower or SCDS column.
The Tower model (TOWR) uses the inside-out rigorous method for multistage VLE.
The Tower Plus model (TPLS) uses the inside-out rigorous method too, but allows for
complex columns. This model is used for petroleum and refining applications. To learn
more, see "Atmospheric distillation of crude oil" under the Distillation and Absorption
folder.
20
The SCDS model (SCDS) uses the simultaneous corrections method for multistage VLE.
For this example, all three rigorous models were specified in the same way. They use
different mathematical algorithms and number of iterations to converge to a solution,
but the solution will be the same. When computers were less powerful, the choice
between TOWR and SCDS was related to the process in question. TOWR usually requires
fewer iterations and converges faster, but this is not as relevant using modern
computers. However, the SCDS allows for special distillation cases that TOWR does not
support.
All three rigorous models will solve standard absorbers, strippers, and fractionators, with
and without reboilers, condensers, multiple feeds, and multiple draws. The choice among
models is more easily made by exception:
SHOR: 1) Constant molal overflow, non-rigorous thermodynamics.
TOWR: 1) Tray condition specification.
TPLUS: 1) Tray condition specification; 2) Side strippers and pumparounds.
SCDS: 1) Tray efficiency less than 100% (Murphree efficiency); 2) Mass transfer model
(packed or tray column); 3) Reactive distillation; 4) Highly non-ideal thermodynamics;
5) Electrolytes.
To learn more, press [F1] to open the CHEMCAD help file, then search for the help topic
that addresses the particular distillation model.
21
Column Design: Benzene/Toluene/Xylene
In this example, a mixture of benzene, toluene, and o-xylene is separated to produce

three product streams each at least 99.9 mole % pure.
The first step is to design a column that separates mostly benzene in the overhead. This
requires guessing or estimating the column stages, feed tray location, and mode
specification.
For this example, a Tower distillation column with 10 stages, total condenser, and
reboiler was used to separate the mixture. The feed enters at tray 10. A reflux ratio of 5
was set as the condenser mode specification, and a mole fraction of 0.0001 of benzene
in the bottom was set as the reboiler mode specification.
With these specifications, the overhead purity does not reach the 99.9 mole % target. By
specifying component mole fraction of benzene (=0.999) instead of reflux ratio, we allow
the reflux ratio to vary until the mass balance is achieved. The calculated reflux ratio
turns out to be 19.16.
This reflux ratio is quite large. It can be decreased by increasing the number of stages
(e.g., 30 stages) and/or relocating the feed tray. Specifying N = 30 and feed tray = 15
gives a reflux ratio of 2.3.
22
Once the benzene has been separated, a second column is needed to separate toluene
from o-xylene. The procedure is the same as for the first column. The condenser mode
specification is set at 0.999 mole fraction of toluene in the distillate, while the reboiler
mode specification is set at 0.999 mole fraction of o-xylene. Using 20 stages and feeding
the bottoms of the first column to the second column at tray 10 results in the desired
separation, with a reflux ratio of 5.4 for UnitOp 4. Specifying N = 30 and feed tray = 15
lowers the reflux ratio to 1.8, and gives 99.9 mole % products.
To obtain a summary of results for the column(s), click the Reports drop-down (Home
tab, Results group) and then under the UnitOp heading, click Select. For tabulated
results, right-click the UnitOp and select View Column Profile. Select Plot Column
Profile from the right-click menu to generate charts for the temperature profile, total
vapor flow, and/or total liquid flow.
Note: In the Tower specification dialog, under the Convergence tab, notice that the
mode 6 (Auto Estimation) is used. This means that CHEMCAD will try its best to make
the column converge. In the case that the mode specifications are unfeasible, the UnitOp
ID will turn yellow and CHEMCAD will issue a warning: "Can't converge with original
specs. Alternative optimal solution is found."
23
Column Performance: Benzene/Toluene
In this example, a mixture of benzene and toluene is separated to produce a distillate

product containing at least 95 mole % benzene. The alternative design should maximize
benzene recovery (i.e., mole rate of benzene in the distillate over benzene mole rate in
the feed) and use a reasonable number of stages and reflux ratio.
The base case column is designed as follows:
Condenser type: total or no condenser
Number of stages (N) = 10
Feed stage (F) = halfway
50 % vaporized feed
Pressure = 1.72 bar (constant)
Reflux ratio (R) = 1
Bottoms mole rate (B) = 50 kmol/h
24
Then, the effect of changing a parameter or specification is investigated. This activity can
be carried out automatically using the Sensitivity Analysis feature. To learn more, press
[F1] to open the CHEMCAD help file, then see the help topic called "Sensitivity Analysis."
You can also see the example called _Process Simulation Essentials\9 Tools\3 -
Sensitivity analysis - distillation.
As a sample, a sensitivity analysis named "FeedLoc" has been conducted. It records the
mole fraction of benzene in the distillate as the feed location is changed from N = 2 to N
= 9 in equal steps.
The sensitivity analysis tools are found on the Analysis tab, in the Sensitivity group.
Using the Select Sensitivity Analysis drop-down, select FeedLoc, then click Run All.
To review the input for the analysis, return to the Sensitivity group (FeedLoc should still
be selected) and click Edit Sensitivity Analysis.
To review the results, return to the Sensitivity group and click Report Results. The
Sensitivity Analysis Report indicates the optimum feed location to be tray 5.
Note: The sensitivity analysis enables you to test multiple cases efficiently, but it does
not provide you the optimum answer.
The "alternative case" achieves the specified separation while maximizing recovery and
minimizing reflux ratio.
With this example, you can experiment with the specifications and compare the results
to the base case. By doing this, you can identify trends and design an optimization
strategy.
Finding the optimum usually involves the interplay of many parameters and
specifications, as well as economic considerations. Column design is often a trial-and-
error process.
The alternative design achieves 95% purity and 90% recovery of benzene in the
distillate. The feed conditions and pressure drop were not changed with respect to the
base case. The number of stages and feed location were adjusted to maintain the reflux
ratio below 3.
25
Absorption and Stripping
This example shows the configuration and performance of an absorption column (UnitOp
1) and a stripping column (UnitOp 2). Propane is the key component in both cases--that
is, the component which is transferred from one phase to the other, with nitrogen mostly
in the vapor phase and decane in the liquid phase.
Absorption column:
The absorbent (i.e., liquid) is fed at the top of the column and the mixture containing the
key component is fed at the bottom. The streams flow countercurrently and propane is
absorbed into the liquid phase.
Stripping (or desorption) column:
The stripping agent (i.e., gas) is fed at the bottom of the column and the mixture
containing the key component is fed at the top. The streams flow countercurrently and
propane is transferred to the vapor phase.
26
Key variables:
The component separation depends on the number of stages and the ratio of liquid-to-
vapor feed rates. The identity of the absorbent or stripper also affects the performance.
What if you increase or decrease the number of stages?
Note: Streams 2 and 6 should always enter the bottom of the column, so change the
feed stage to be the same as the number of stages.
What if you increase or decrease the flow rate of decane (1) or nitrogen (2)?
What if you use dodecane (i.e., a heavier liquid) as the absorbent instead?
Next, this example shows an absorption column followed by a desorption column (a.k.a.
regenerator). First, propane is recovered by absorption using decane. Then, decane is
regenerated (i.e., recovered and recycled back to the absorption column) in the
desorption column. This arrangement is typical of processes involving the absorption of
impurities feeding the heavy solvent at stage 1 and the regeneration of such solvent in a
desorption/regeneration step. Typical processes include gas sweetening and gas
dehydration.
For relevant examples, see the see the examples in the Gas Processing folder.
To review the column results, first right-click the UnitOp to bring up the UnitOp menu.
Click Plot Column Profile or View Column Profile to see the data in chart or tabular
format.
27
Liquid-liquid Extraction
In this example, a countercurrent liquid/liquid extractor with 7 stages is used to recover

acetone from a mixture with benzene. The acetone and benzene enter the extractor at
the bottom, while water enters at the top. This simulation achieves 99.96% recovery of
acetone in the extract.
The solvent (water) and the feed are two essentially immiscible liquids. The solute
(acetone), to be extracted from benzene by water, is soluble in both phases.
On the Home tab, in the Results group, click the Charts drop-down. Under the
Thermodynamic heading, choose Binary LLE, then select any combination of two
components (acetone-benzene, acetone-water, or water-benzene).
Two key design variables are 1) number of trays and 2) water flow rate. This example
shows the optimized design, but you can still modify the number of trays, feed location,
and water flow rate to see the effects in the separation.
NRTL was selected as the K-value because it serves to model the non-ideal behavior in
the liquid phase.
28
This example shows a reactive distillation of an extremely non-ideal system using an

SCDS distillation column. It involves an esterification reaction between ethanol and
acetic acid to form ethyl acetate and water.
In reactive distillation, phase equilibrium and chemical reaction occur in the same
equipment. Phase separation is controlled by phase equilibrium relations or rate-based
mass and heat transfer mechanisms (i.e., packed columns); chemical reactions are
controlled by chemical equilibrium relations or by reaction kinetics. The reaction takes
place in the liquid phase.
Kinetic data for the forward and backward reaction were entered into the column.
Double-click on the column (1) to open the SCDS Distillation Column dialog box. Notice
that Check here for reactive distillation is checked. Click OK to open the Reactive
Distillation Data menu, then click on the options to review the input data.
NRTL binary interaction parameters (BIPs) are used to account for this
thermodynamically complex system with two liquid phases and vapor phase association.
To review BIPs, click the Reports drop-down (Home tab, Results group), then under
the Flowsheet heading, choose Thermodynamics.
To review the K-value and vapor phase association selections, click Thermodynamic
Settings (Home tab, Setup group).
29
Reactor Models in CHEMCAD
This example shows an esterification reaction between acetic acid and ethanol to
produce ethyl acetate and water using all of CHEMCAD's reactor models, with the
exception of the vessel reactor, which involves dynamics. The reaction takes place in the
liquid phase and the NRTL K-value has been chosen to model the non-ideal behavior of
the mixture.
For both the equilibrium reactor and the Gibbs reactor, the reaction stoichiometry for the
forward reaction has been entered.
Note: The Gibbs reactor is not well suited to liquid-phase reactions. It is shown in this
example to illustrate its setup.
For both the continuous stirred-tank reactor (CSTR) and the plug flow reactor (PFR), the
reaction stoichiometry and kinetic data (frequency factor and activation energy) have
been entered for both the forward and reverse reactions.
For the stoichiometric reactor, the reaction stoichiometry and fractional conversion of
ethanol have been specified.
All reactor UnitOps operate isothermally at 50 °C. You may choose Adiabatic as the
thermal mode when specifying the reactor.
Exercises:
• What is the effect of having a higher temperature on the fractional conversion?

• What is the effect of operating at a different pressure or a different pressure drop?
• What is the effect of having a larger volume for the kinetic reactors?
• What is the effect of having a non-stoichiometric feed?
To learn more about each model, open the relevant specification dialog box, then press
[F1] to open the appropriate topic in the CHEMCAD help file.
30
EREA Shift and Methanation Reactors:
Comparison Between A+B/T and Special Methods in CHEMCAD
This simulation compares the resulting equilibrium conversion when changes are made
to the feed composition and conditions.
Two of the most common reactions will be evaluated using the Equilibrium Reactor
model. Both the water-gas-shift and the methanation reactions occur in the vapor phase.
For these reactions, CHEMCAD has built-in parameters. You can select either the Shift
reactor or Methanation reactor option in the Reactor Model area of the Equilibrium
Reactor dialog box.
After you select an option, all the required equilibrium data and stoichiometry for the
reaction(s) are stored within the program. These reactions are assumed to take place in
the vapor phase.
This example shows how to enter the required data into a general equilibrium reactor
(first row) and how to specify the reactor type instead (second row).
The entered equilibrium data is the same that CHEMCAD uses for the shift and
methanation reactor. To learn more, press [F1] to open the CHEMCAD help file, then see
the help topic called "Equilibrium Reactor (EREA)."
31
Methanation:
A= -29.3014
B= 26248.4
Water Gas Shift:
A= -4.45469
B= 4593.17
Reaction engineering units:
Temperature: Kelvin
Pressure: Atm
Heat of Reaction: BTU
Molar flow units: Lb-moles
32
Equilibrium Reactor (EREA)
Reactor dialog box.
the vapor phase.
Note: This example is set for the shift reaction only. To simulate the methanation
reactor, include some water in the feed. Also, change the reactor type and change the
number of reactions to 2 (both the methanation and water-gas-shift reactions occur
here; thus simulation is a multi-reaction equilibria problem).
All reactor UnitOps operate isothermally at 826.85 °C. You may choose Adiabatic as the
Reference:
Thermodynamics." Seventh Edition, McGraw-Hill. pp. 483-504, Example 13.5 (modified).
33
Kinetic Reactor (KREA)
produce ethyl acetate and water using the Kinetic Reactor model. The reaction takes
place in the liquid phase. The NRTL K-value has been chosen to model the non-ideal
behavior of the mixture.
For this example, the plug flow reactor was chosen as the reactor type. You may switch
to a continuous stirred-tank reactor by selecting the option in the Kinetic Reactor dialog
box.
The first row shows the difference between the thermal modes. In adiabatic mode, no
heat transfer occurs between the reactor and the surroundings. Since this reaction is
exothermic, the temperature of the mixture increases, thus vaporizing the mixture. In
isothermal mode, the temperature is held constant by adding or withdrawing heat from
the reactor. Given the nature of the reaction, heat is removed here.
The second row shows two common ways of improving the yield when using kinetic
reactors. Reactor 3 has twice the volume and reactor 4 operates at a higher temperature
(70 °C).
Would changing the pressure and/or pressure drop have an effect?
34
Kinetics of the forward and reverse reactions are considered. The reaction stoichiometry
and kinetic data (frequency factor and activation energy) have been entered for each
reaction.
Kinetic data were retrieved from Holland, "Fundamentals of Multicomponent Distillation,"

table B-21.
Review the units for the kinetic expression on the More Specifications tab in the
Reactor dialog box.
To learn more about the Kinetic Reactor model, press [F1] to open the CHEMCAD help
file, then see the help topic called "Kinetic Reactor (KREA)."
35
Heat Exchangers: Principles and Applications
Heat transfer occurs from a warmer fluid to a cooler fluid through a solid wall separating
the two. Heat transfer may be sensible heat--that is, the temperature rises or falls
without any phase change--or latent heat, involving a phase change such as
condensation or vaporization.
This example focuses on heat exchangers and simple fired heater models.
After running the UnitOp, it is useful to plot heat curves for the process stream (and
utility stream, if any). First click any heat exchanger to select it. Then on the Home tab,
in the Results group, click the Charts drop-down and choose Heat Curves under the
UnitOp heading. Select either chart axis option. The first option, temperature vs deltaH,
plots temperature as a function of heat duty. The second option, temperature vs %
length, plots temperature as a function of the % length of the heat exchanger area.
Note: For countercurrent heat exchangers, streams enter the unit from opposite sides.
One input stream:
a) Without phase change (heater or cooler): Specify outlet temperature. CHEMCAD

calculates the heat duty (positive for heater) and LMTD correction factor.
Sensible heat is transferred: the fluid is cooled or heated without inducing a phase
change. Plot the heat curve and notice the slope of the curve.
b) With phase change (evaporator or condenser): Specify outlet vapor fraction.

CHEMCAD calculates the outlet temperature, heat duty, and LMTD correction factor.
Plot the heat curve and notice how the slope flattens as soon as the phase change
begins.
36
c) Fired Heater: Specify outlet temperature. CHEMCAD calculates the heat required and
fuel usage to achieve the change in temperature. This UnitOp is used to heat a large
amount of material before it enters the process. Optional specifications include the
pressure drop and thermal efficiency (default = 75%). The rated heat duty and fuel
heating value are specified when a particular fired heater is rated.
Two input streams:
d) Without phase change: The process stream is heated or cooled by using a warmer or
colder fluid, respectively. Specify outlet temperature for either stream. CHEMCAD
calculates the heat duty (only the positive heat duty is reported) and LMTD. Review the
specifications and the heat curves. Plot the heat curves and notice how the slope
continuously increases/decreases for one fluid while the other fluid exhibits the opposite
trend.
e) With phase change: The process stream is heated or cooled by using a warmer or
calculates the heat duty (only the positive heat duty is reported) and LMTD. Plot the heat
curves and notice how the slope flattens during the phase change.
Note: In practice, heat exchangers exhibit a pressure drop. Its magnitude depends on
the size of the heat exchanger, as well as the flow rates and temperature change for the
streams exchanging heat.
Note: All UnitOps use simulation mode 0 Enter specifications (CHEMCAD simulation).
With this mode, outlet conditions are calculated based on thermal specifications (e.g.,
outlet temperature, vapor fraction, heat duty). Ideal heat transfer is calculated according
to Q = U*A*LMTD. U is not calculated rigorously. To use any of the other terms, you
need to have a CC-THERM license.
"Simple Heat Exchanger" and "Two-sided Heat Exchanger."
37
Heat Exchangers: Use Cases
This example demonstrates the use of the two-sided heat exchanger. For all cases,
steam at 300 °F is the utility stream.
Notice the outlet temperature for the utility in all cases. What do you observe?
After running the UnitOp, it is useful to plot heat curves for the process and utility
streams. First click any heat exchanger to select it. Then on the Home tab, in the
Results group, click the Charts drop-down and choose Heat Curves under the UnitOp
heading.
38
Select either chart axis option. The first option, Plot X-axis = DelH, plots temperature as
a function of heat duty. The second option, Plot X-axis = % Length, plots temperature as
a function of the % length of the heat exchanger area.
Note: For countercurrent heat exchangers, as in this example, streams enter the unit
from opposite sides.
Notice the slope for each fluid in the heat curve. Is the slope the same? Does the slope
change at any point?
Note: Heat exchangers on this flowsheet use simulation mode 0 Enter specifications
(CHEMCAD simulation). With this mode, outlet conditions are calculated based on
thermal specifications (e.g., outlet temperature, vapor fraction, heat duty). Ideal heat
transfer is calculated according to Q = U*A*LMTD. U is not calculated rigorously. To
calculate U rigorously from geometry, you need to have a CC-THERM license.
All cases with the exception of case 9 have the utility option turned off. When the utility
option is activated (UnitOp 9), CHEMCAD adjusts the flow rate of an input stream, in this
case the utility, to match the required duty (calculated) of the unit. Using this option
requires two specifications (e.g., outlet temperature for each stream), instead of only
one as in cases 1-8.
39
Heat Exchangers: Equipment Design, Sizing, and Costing
heading.
This example shows the various simulation modes for a two-sided heat exchanger.
Simluation mode 0 calculates outlet conditions non-rigorously, while modes 1-6 do so

rigorously. The use of these modes requires a CC-THERM license.
(1) T for stream 2 and vapor fraction for stream 4 specified, as well as the pressure drop
for both streams. Area (per shell) is specified, thus the heat transfer coefficient U is
calculated. With the selected utility option, CHEMCAD calculates the utility flow rate
(stream 3).
40
(2) Stream 7 is specified with the same steam flow rate as stream 3. The heat transfer
coefficient U is specified (but different from the one calculated for UnitOp 1), thus the
area (per shell) is calculated.
(3) Both U and area (per shell) are specified. This counts as a single thermal
specification and the dialog box is complete. The outlet temperatures are calculated for
both streams.
(4) Cocurrent has been selected as the exchanger type in the Misc. Settings tab.
Countercurrent is most common due to its higher efficiency. You can change the flow
rate of water to 9000 kg/h, run the UnitOp, and then plot the heat curves to appreciate
the difference.
(5) Additional specifications can be entered under the Cost Estimations tab. The option
to run the costing report has been checked for this UnitOp.
(6) Design mode gives us an exchanger design, based on flowsheet performance as a

requirement.
Click UnitOp 6 to select it, then on the Sizing tab, in the Heat Exchanger group, click
Shell and Tube to bring up the Shell and Tube Exchanger menu. For this example, no
specifications have been entered in the tabs, so the default settings and values are used
for the calculation. Click General Specifications and change the Calculation Mode
setting to Design.
For results, click View Results and then Summary Results.
"Two-sided Heat Exchanger" and "Shell and Tube Overview."
41
Heat Exchangers: CC-THERM Modes
Mode 0 calculates outlet conditions non-rigorously, while modes 1-6 do so rigorously.

The use of these modes requires a CC-THERM license.
(stream 3).
(2) Same flow rate as stream 3 is specified for stream 7. The heat transfer coefficient U
is specified (but different than the one calculated for UnitOp 1), thus the area (per shell)
is calculated.
both streams.
(4) Rating mode shows us "Can our exchanger give us flowsheet performance?"
Shell and Tube. In the Shell and Tube Exchanger menu, select General Specifications
and set Calculation mode to Rating.
For CC-THERM:
Effective Area is "How much area does this unit have for heat transfer?"
42
Area required is "How much area does the unit require to perform the specified heat
transfer?"
Ucalc is based on rigorous calculation of heat transfer.
Ucalc is calculated from Q=U*A*LMTD using required area, outlet temperatures, and
overall duty.
Ucalc represents the apparent heat transfer of the unit.
Uservice represents the heat transfer that would occur if you observe this unit
performing as specified.
Uservice is calculated from Q=U*A*LMTD using effective area, outlet temperatures, and
heat specification for the unit.
In general, if Ucalc < Uservice, the exchanger is not capable of performing the desired
heat transfer.

requirement. Click UnitOp 5 to select it, then on the Sizing tab, in the Heat Exchanger
group, click Shell and Tube. In the Shell and Tube Exchanger menu, select General
Specifications and set Calculation mode to Design.
(6) Shell & tube simulation mode lets you answer the question: "What would happen if
these feeds went through this exchanger?"
(7) Shell & tube fouling factor rating lets you change the fouling until the predicted
temperatures out match reality.
We know the temperatures out, and the geometry.
43
Recycle: Closing the Loop
CHEMCAD can automatically handle recycle problems by determining recycle cut streams
and unit operation calculation sequence.
On the Home tab, in the Setup group, click Convergence to review the default settings
and/or make changes. Smart Cut allows for faster convergence, but you can choose
Normal recycles if you prefer.
You can override this and specify your own cut streams by going to the Specification
tab and clicking Select from the Cut Streams group. You need to make sure that they
cut the recycle loops completely.
44
Nested Recycle: Closing the Inner Loop
45
Nested Recycle: Closing the Outer Loop
46
Flow Models: Input Specifications
This example shows the equipment used to change the pressure of fluids in a process.
Pumps increase the pressure of a liquid stream. When you specify discharge pressure or
pressure increase, CHEMCAD calculates the required work. If efficiency is not specified,
ideal work is calculated (efficiency = 1). Notice how lower efficiency causes the
temperature of the liquid to increase. This is because the additional work (compared to
the ideal) goes into the fluid. Pumping liquid is cheap, and the properties of the fluid are
not changed by much. If there is vapor inside the pump, CHEMCAD will issue a warning
and the pump ID will turn yellow.
Valves decrease the pressure of a fluid, either liquid, vapor, or saturated mixture. The
valve performs an adiabatic flash calculation on the inlet stream at output pressure. The
Joule-Thomson effect describes the temperature change of a fluid as it expands through
the valve. The change in enthalpy is zero and no work is produced. Notice the outlet
temperature of the streams.
Compressors increase pressure of a vapor stream. The model type (adiabatic or

polytropic), output pressure, and efficiency (relative to isentropic operation) need to be
specified. CHEMCAD then calculates the required work. Both the theoretical and actual
power are calculated. Notice that the temperature increases. Is there any difference
between the adiabatic and polytropic mode? Compressors are expensive. If there is
liquid in the inlet, CHEMCAD will issue a warning and the compressor ID will turn yellow.
A flash drum is usually placed upstream to separate any liquid present in the suction
line.
Expanders perform the opposite operation by expanding the gas, lowering its
temperature, and generating power as a result.
47
Using the Specify performance curves mode for either the pump or the
compressor/expander allows you to enter the performance curve for the equipment.
Specify performance curve is selected as the UnitOp mode, the speed lines and pump
speed specified, and the curve data entered on the appropriate column of the matrix that
appears when you click OK.
Two calculation options: 1) Fixed flow rate, calculate Pout (used in this example)
calculates the outlet pressure considering the inlet flow rate and the performance curve
data; 2) Pout from downstream uop, calc flow rate requires a downstream unit operation
such as a Node UnitOp (see the "Pressure loop - pump performance curve" example).
CHEMCAD then calculates the flow rate passing through the pump. This is used to
perform hydraulic balance on piping systems.
Equipment costing: On the Cost Estimation tab of the UnitOp dialog box, you can
enter additional specifications, then click Run the costing report after calculating unit.
To learn more, press [F1] to open the CHEMCAD help file, then see the help topics for
the Compressor/Expander, Liquid Pump, and Valve UnitOps, found under UnitOps and
Other Flowsheet Objects > UnitOps > Piping and Flow.
48
Single-branch Piping Configurations
Single Branch – Input Flow Rate:
Inlet flow rate and pump outlet pressure are known. CHEMCAD calculates pressure drop
throughout the single branch, resulting in an outlet pressure of 20.81 psia.
Add Controller – Iterate for Flow Rate:
The controller varies the output pressure of the pump until the pressure at the outlet is
exactly 20 psia.
49
Add Nodes – Simultaneously Solve for Flow Rate:
Heat exchangers do not scale (change) flow rate to balance pressure drop. For this
reason, the heat exchanger does not need its own nodes.
Nodes are used to measure pressure and hydraulic balances between unit operations on
the flowsheet.
In this example, the pressure at the outlet is known (20 psia), and the inlet flow rate is
calculated as a function of pressure.
To enter the performance curve in the pump dialog box, select Specify performance
curve as the pump mode.
50
Reports: Benzene/Toluene/Xylene Distillation
In this simulation, a mixture of benzene, toluene, and o-xylene is separated to produce

three product streams, each at least 99.9 mole % pure. To learn how to build this
flowsheet, see the example called _Process Simulation Essentials\3 Separators\3 -
Distillation column design.
The purpose of this example is to show the reports that CHEMCAD generates and how to
access them. Follow the instructions below to generate individual reports.
Report output setup:
To choose how to display reports, use the Report Viewer drop-down in the Results
group of the Home tab. Change the default report viewer by choosing among
CHEMCAD's internal report viewer, MS Word, MS Excel, and others.
Stream-based reports:
To select the active property set, use the Property Set drop-down in the Results group
of the Home tab. Choose among Quickview, Stream Composition, and Stream Property.
To customize the selected property set, click the gear icon located below the Property
Set drop-down. Then in the Property Set Preferences dialog, use the Properties tab on
the right to choose the stream properties that appear on the report. Click the Help
button to learn more.
51
On the Home tab, in the Results group, click the Reports drop-down. Under the
Stream heading, choose either Select (type in the stream IDs one per line or click on
the streams), All Streams, Feed, Product, or UnitOp (inlet and outlet streams for a
specified UnitOp).
Note: These reports will use the flowsheet engineering units.
UnitOp-based reports:
UnitOp heading, choose:
1) Select to view UnitOp results. Enter the UnitOp IDs one per line or click on the
UnitOp symbols.
2) Spec Sheet to export detailed information into a pre-formatted Excel worksheet (one
per piece of equipment). This is useful for soliciting a manufacturing quote, for example.
Distillation reports:
Distillation heading, choose either:
1) Column Profiles to list T, P, and flow rate for a column.
2) Tray Composition to list vapor and liquid flow rate, and K-value of each component
on each stage.
3) Tray Properties to list properties such as density, viscosity, and thermal conductivity
for each stage.
Flowsheet-based reports:
Flowsheet heading, choose:
1) Topology to list all UnitOps, stream origins, and stream destinations.
2) Thermodynamics to list all components and thermodynamics used (K-value,

enthalpy model, and BIPs).
3) Mass and Energy to view mass and energy balances as well as information about
the calculation mode used, convergence, recycle loops, and cut streams, if any.
You can also customize a combination of individual reports. On the Home tab, in the
Results group, click the Reports drop-down. Click Report Writer near the bottom and
choose Consolidated, then select the sections of interest and generate the report.
"Output and Reports."
52
Charts: Phase Equilibria
The purpose of this example is to show the charts that CHEMCAD generates and how to
access them.
Note: Charts marked with an asterisk are not available using this example. The feed
streams and Flash UnitOps have been specified to provide representative examples.
Review the specifications and resulting product streams. To learn more, see the
examples in the Phase Equilibria folder.
Thermodynamic heading, choose:
1) TPXY to generate TXY, PXY, and XY diagrams. Specify binary mixture and either
constant temperature or constant pressure. It’s most common to select the more volatile
component first.
2) Binary LLE to generate liquid-liquid equilibrium curves between any two components.
An activity coefficient method should be selected as the K-value model and
53
Vapor/Liquid/Liquid/Solid should be selected as the Global Phase Option in the
Thermodynamic Settings dialog (Home tab, Setup group).
3) Binary SLE to generate solid-liquid equilibrium curves between any two components.
4) Binodal to generate a ternary phase diagram that shows the component distribution
in the two liquid phases. Enter the ternary mixture and temperature.
5) Residue Curves to display distillation zones, azeotropes, and residue curves. Specify
ternary mixture and pressure.
6) Binodal/Residue Curves to combine the curves from a binodal chart and residue
curve chart. This is useful for heterogeneous azeotropic distillation. The order in which
you select the components determines the edges of the equilateral triangle chart.
Note: The first component becomes the left edge, the second component the right edge,
and the third component the base.
Note: For the Binodal chart to be generated, the first and third components should form
two liquid phases.
Click any stream to select it. Then on the Home tab, in the Results group, click the
Charts drop-down. Under the Stream heading, choose:
1) Stream Properties to plot one selected stream property (e.g., vapor pressure,
density, viscosity) as a function of temperature. Specify the temperature range, then
click OK.
2) Phase Envelopes to plot a phase envelope. The text report includes tabulated data
and Tc, Pc, Zc values for the mixture. The critical point of the mixture is indicated.
Results at vapor fractions other than 0 and 1 can be included.
54
Charts: Benzene/Toluene Distillation
In this example, a mixture of benzene and toluene is separated by distillation. The Tower
distillation model was used to perform rigorous calculations. The two columns shown
have different specifications and performance.
To learn how to build this example, see the example called _Process Simulation
Essentials\3 Separators\4 - Distillation column performance. The purpose of this
example is to show the charts that CHEMCAD generates and how to access them.
Note: Charts marked with an asterisk are not available using this example.
On the Home tab, in the Results group, click the Charts drop-down and choose TPXY
under the Thermodynamic heading. Specify the binary mixture and either constant
temperature (or constant pressure). It’s most common to select the more volatile
component first. Then check the boxes on the right to generate PXY (or TXY) and XY
diagrams.
On the Home tab, in the Results group, click the Charts drop-down and choose Binary
LLE under the Thermodynamic heading. CHEMCAD will tell you that benzene and
toluene are miscible, and thus only one liquid phase exists.
The Binodal chart is not available because these components do not form two liquid
phases. The Residue Curves chart is not available because this is a binary mixture.
SLE under the Thermodynamic heading. Enter the binary mixture.
55
To plot heat curves for the condenser and reboiler, first click either column to select it.
Then on the Home tab, in the Results group, click the Charts drop-down and choose
Heat Curves under the UnitOp heading.
To plot profiles for either column, first click the UnitOp to select it. Then on the Home
tab, in the Results group, click the Charts drop-down and choose Column Profiles
under the UnitOp heading.
"Output and Reports." The "Graphical Reports" section of this topic addresses charts.
56
Charts: Exchangers and Plug Flow Reactor
In this example, acetic acid and ethanol react to form ethyl acetate and water according
to the reversible esterification reaction. The reaction takes place in the liquid phase, and
the NRTL K-value has been chosen to model the non-ideal behavior of the mixture.
In addition, the Plug Flow Reactor was chosen as the reactor type. The purpose of this
diagrams.
LLE under the Thermodynamic heading. CHEMCAD will tell you that acetic acid and
ethanol are miscible, and thus only one liquid phase exists.
On the Home tab, in the Results group, click the Charts drop-down and choose
Binodal/Residue Curves under the Thermodynamic heading. Enter the ternary mixture
and specify pressure.
57
Note: The Binodal chart is not available because these components do not form two
liquid phases.
For both heat exchangers, the utility option is active, allowing CHEMCAD to determine
the utility flow rate provided two thermal specifications. The first heat exchanger is
specified as countercurrent, while the second is specified as cocurrent (see the Type
specification on the Heat Exchanger dialog’s Misc. Settings tab). The heat curve will
change depending on what type is selected.
To plot heat curves for either heat exchanger, first click the UnitOp to select it. Then on
the Home tab, in the Results group, click the Charts drop-down and choose Heat
Curves under the UnitOp heading. For more on heat exchangers, see the see the
examples in _Process Simulation Essentials\5 Heat Exchangers.
The Plug Flow reactor is adiabatic, so no heat transfer occurs between the reactor and
the surroundings. Since this reaction is exothermic, the temperature of the mixture
increases.
reaction.
Kinetic data was retrieved from Holland, "Fundamentals of Multicomponent Distillation,"

table B-21.
Review the units for the kinetic expression by clicking the More Specifications tab in
the Reactor dialog box. For more on reactors, see the examples in _Process
Simulation Essentials\4 Reactors.
To look at the reactor profiles, first click UnitOp 2 to select it. Then on the Home tab, in
the Results group, click the Charts drop-down and choose Plug Flow Reactor Profile
under the UnitOp heading. Select the components and independent variable of interest.
For example, plot moles of both acetic acid (reactant) and ethyl acetate (product) vs
reactor volume (axial length), and include temperature (check the option).
To learn more about charts, press [F1] to open the CHEMCAD help file, then see the
help topic called "Output and Reports." The "Graphical Reports" section of this topic
addresses charts.
58
Tools: UnitOps
This example shows several of CHEMCAD's utility tool UnitOps, which are used in
building and running flowsheets. Familiarize yourself with basic use of CHEMCAD as
demonstrated in the earlier CHEMCAD Essentials examples before using these UnitOp
tools.
Flash command (at a stream):
The Flash button on a stream dialog allows for a quick flash calculation. Define the
stream by specifying composition and two variables (T, P, or vapor fraction), then click
the Flash button located at the upper left corner of the Edit Streams dialog box. For
example, specify Stream 1 vapor fraction = 0.5 and P = 1 bar. Clicking Flash will show
you the temperature at this condition. Transport properties can be seen in the stream
properties report, or by hovering over the stream line with the Flowsheet Quickview
feature turned on.
Feed-backward and Feed-forward Controller UnitOp:
In Feed-backward mode, the controller behaves as a solver routine. In this example, the
controller (2) adjusts the thermal specification inside the heater (i.e., temperature out)
until the vapor fraction of stream 3 is 50% vaporized. The controller will change the
adjusted variable and run UnitOps until stream 3 reaches the 50% vapor target, then
determine if the solution has been found.
In Feed-forward mode, the Controller UnitOp allows a variable to be transferred forward

to another location on the flowsheet.
59
To learn more, click the Help button in the Controller dialog box, or see the controller
examples in _Process Simulation Essentials\9 Tools. A separate PID controller
UnitOp is available for dynamic simulations.
Stream Reference UnitOp:
This UnitOp can transfer stream information to another process stream (i.e., a feed or an
isolated stream). It should be placed downstream of the UnitOp that calculates the
information to be passed. Various modes and transfer options are available, which can
be reviewed by clicking the Help button in the Stream Reference dialog box.
For this example, the stream reference (3) passes stream information from stream 5 to
stream 7.
Node UnitOp:
Nodes are used to measure pressure and perform hydraulic balances between unit
operations on the flowsheet. They are placed upstream and downstream of pipes,
pumps, and control valves in piping systems. For this example, the nodes facilitate the
pressure drop calculation across the pipe. To see other examples where nodes are used,
go to the My Simulations directory, and in your examples subdirectory, find the Piping
folder.
60
Tools: META UnitOp
This example shows one of CHEMCAD's UnitOp tools, which is used in building and
running flowsheets. We do not recommend using this tool if you have only recently
started using CHEMCAD.
It is not unusual for multiple flowsheets to model various parts of a process. Integrated
flowsheets may be too large and complicated to handle. In addition, these flowsheets
may have different components and thermodynamics. The subflowsheet unit operation
(META UnitOp) sends stream data to a second flowsheet (child simulation), runs it, and
returns data to the parent flowsheet.
This example sends data to a simulation called "2.2 - META unit - child simulation",
stored in the same location as this simulation.
The META UnitOp requires the specification of inlet and outlet streams for both the
parent and child simulations, as well as the path for the child simulation, which you can
generate by browsing for the file of interest.
"Subflowsheet Unit Operation (META)."
Note: The META UnitOp can only run using the sequential modular calculation sequence.
61
Tools: Child Simulation for META UnitOp
The purpose of this flowsheet is to serve as the child simulation for the simulation called
"2.1 - META unit - parent simulation", stored in the same location as this simulation.
The META UnitOp defines the feed stream (stream 1), runs this simulation, and sends
the product stream (stream 3) back to the parent flowsheet.
62
Tools: Sensitivity Analysis
distillation model is used to perform rigorous calculations. The goal is to obtain the
highest benzene purity and recovery in the distillate.
Purity = benzene mole fraction

Recovery = benzene mole rate in distillate/benzene mole rate in feed
Base case column is designed as follows:
Condenser type: Total or no condenser

Feed stage (F) = 10
50% vaporized feed
Reflux Ratio (R) = 1
To review the column results, first right-click Tower 4 to bring up the UnitOp menu. Click
Plot Column Profile or View Column Profile to see the data in chart or tabular
format.
63
The next step is to investigate the effect of changing a parameter or specification. This
activity can be carried out automatically using the Sensitivity Analysis feature. Sensitivity
analyses help us investigate the best parameters for a column that has 20 stages.
Note: This tool enables you to test multiple cases efficiently, but it does not give you the
optimum answer. However, the reports and charts can help you decide the best
operation based on design specifications, operational constraints, or economics.
This simulation includes three sensitivity analyses, designed to find the best operating
parameters for the column. To view the analyses, first click the Analysis tab, then select
an item from the Sensitivity group drop-down.
The analysis named "FeedLoc" varies the feed stage location from stage 2 to stage 19. It
records the mole fraction and mole rate of benzene in the distillate.
The analysis named "Reflux" varies the reflux ratio specification from 1 to 15. It records
the condenser and reboiler duties, as well as the mole fraction and mole rate of benzene
in the distillate.
The analysis named "2variables" varies the column pressure drop from from 0 to 5 bar
and the bottoms mole flow rate from 10 to 70 kmol/h. It records the bottoms
temperature, as well as the mole fraction and mole rate of benzene in the distillate.
Note: Each independent variable is treated separately. This tool cannot find correlations
between the parameters. It sets the bottom flow rate at 10 kmol/h and varies the
pressure drop. Then it changes to 20 kmol/h and repeats for each value of pressure
drop.
To review or modify the settings for the selected analysis, click Edit Sensitivity
Analysis. Click OK to close this dialog.
To run the selected analysis, click Run All. Upon completion, click Plot Results or
Report Results to see the data in chart or tabular format.
64
Controller: Simple Applications
The Controller UnitOp behaves as a solver routine. The feed-backward mode, shown in
this example, adjusts one variable (from an equipment or a stream) until the measured
variable equals the setpoint. Scaling is allowed. The setpoint can be an algebraic
calculation of two measurements.
In other words, the controller compares the measured variable to a setpoint and decides
a new value for the adjusted variable until the specified condition is achieved.
The General Settings tab's information flow is as follows:
Adjust this variable: Specify UnitOp or stream ID, the adjusted variable and its unit,
and the lower and upper bounds (do not enter if you are not sure).
Until this: Specify UnitOp or stream ID, the specification variable, and any scaling or
arithmetic operation (optional).
Is equal to this target: Enter the value and the units.
Note: By default, CHEMCAD's default units are used (i.e., 0 Internal unit). If any options
are selected, the flowsheet global units are used for this constant.
To learn more, click the Help button located at the bottom left corner of the Controller
dialog box.
For more on CHEMCAD's default units, see the help topic called "Neutral File Import of
Component Properties." Under the Dimensional Data section, see the first line for each
table of units.
65
Controller: Refrigeration Cycle
This example shows a simple refrigeration cycle and the use of CHEMCAD's Flash
command and Controller UnitOp.
The goal is to cool 90,000 kg/h of process water from 27 °C to 12 °C. Water is used as
the refrigerant.
Stream 1: Saturated steam enters the compressor at 1 kPa and is compressed to 10

kPa by specifying the outlet pressure. The compressor is adiabatic and 80% efficient
based on isentropic operation.
The isolated stream is used to perform a quick flash calculation to get the temperature
estimates. Specify amount, composition, pressure, and vapor fraction for the stream,
then click the Flash button in the upper left corner of the Edit Stream dialog, to calculate
temperature and enthalpy.
66
Guess an amount of refrigerant and specify P = 1 kPa and vapor fraction = 0 to get the
saturation temperature.
Note: Having saturated steam at the entrance of a compressor is risky. If the

Compressor UnitOp detects any liquid in the inlet, the UnitOp ID will turn yellow and
issue a warning. It is recommended to have saturated steam with a few degrees of
superheat.
Stream 2: Superheated steam enters the condenser from which it emerges as a

saturated liquid at 10 kPa. This is done by specifying the vapor fraction in the condenser
to be 1e-005.
Stream 3: Saturated water flashes through a valve, which reduces the pressure back to
1 kPa.
Stream 4: Liquid is vaporized through the evaporator, producing saturated vapor at 1

kPa.
The water that needs to be cooled down also passes through the evaporator, thus
exchanging heat with the refrigerant.
The cycle is closed when streams 1 and 5 have the same properties.
Note: The amount of process water is known, as well as its required outlet temperature.
The amount of refrigerant, however, is unknown.
For this example, a guess of 1,000 kg/h of refrigerant was used to run the simulation. To
have the same properties in streams 1 and 5, the temperature of stream 5 was specified
to be 7 °C in the heat exchanger. Because the temperature of the refrigerant is
specified, the temperature of the process water is allowed to vary. Here the specification
is not met when a mass flow rate of 1,000 kg/h is used.
Instead of guessing the mass flow rate of refrigerant, a feed-backward controller is used.
The controller "looks" at the temperature of stream 15 and manipulates the mass flow
rate in stream 9 until the temperature of stream 15 is effectively 12 °C. Once the
controller converges, the mass flow rate of refrigerant that results in an outlet
temperature of 12 °C for the process water is replaced in the feed stream specification
dialog box.
Note: this example is actually a closed cycle. However, closing the loop requires streams
9 and 13 to be very close beforehand. DO NOT attempt to draw a flowsheet from scratch
with the loops closed. It is recommended to leave the flowsheet with the loop open to
avoid convergence problems or convergence to a different solution.
Reference: Example modified from Abbott, M. M. & Van Ness, H. G. (1989). Schaum's
Outline of Thermodynamics with Chemical Applications. New York, Mc-Graw-Hill, p. 311.
67
Controller: Separators
68
dialog box.
table of units.
69
CHEMCAD Version 7
User Guide

CHEMCAD Version 7 User Guide
Table of Contents
Chapter 1 – Introduction to CHEMCAD ............................................................................................... 1
Overview of CHEMCAD and Its Uses ................................................................................................ 1
CHEMCAD Products and Features ................................................................................................. 3
CC-STEADY STATE ....................................................................................................................................... 3
CC-DYNAMICS ............................................................................................................................................... 3
CC-BATCH ....................................................................................................................................................... 3
CC-THERM....................................................................................................................................................... 3
CC-SAFETY NET ............................................................................................................................................. 3
CC-FLASH ........................................................................................................................................................ 3
CHEMCAD Features by Module ...................................................................................................... 4
UnitOps by Module ............................................................................................................................ 5
Chapter 2 – Getting Started with CHEMCAD ..................................................................................... 7
Creating a User Support Center Account ........................................................................................... 7
Downloading the Software ................................................................................................................... 9
Installing the software ........................................................................................................................... 9
Licensing CHEMCAD ......................................................................................................................... 12
Types of CHEMCAD Licenses ........................................................................................................ 12
License Settings ................................................................................................................................. 12
Updating a License ........................................................................................................................... 14
Getting Help with CHEMCAD .......................................................................................................... 17
Online Help ....................................................................................................................................... 17
The Chemstations Website .............................................................................................................. 17
Contacting Chemstations Technical Support ............................................................................... 17
CHEMCAD Version 7 User Guide i
Chapter 3 – The CHEMCAD Interface ................................................................................................ 19
The CHEMCAD Window ................................................................................................................... 19
The Workspace .................................................................................................................................. 19
The CHEMCAD Explorer Pane ...................................................................................................... 20
The Recent Files Tab ....................................................................................................................................... 21
The Simulation Tab ......................................................................................................................................... 21
The Visual Basic Tab....................................................................................................................................... 22
The Palette Pane ................................................................................................................................ 22
Selecting a Palette ............................................................................................................................................ 23
Changing the Color Scheme of an Existing Palette ......................................................................................... 23
Changing the Order of UnitOp Icons in a Palette ............................................................................................ 24
Removing UnitOp Symbols from a Palette ..................................................................................................... 24
Creating a Custom Palette ............................................................................................................................... 24
Copying an Existing Palette............................................................................................................................. 25
Renaming a Palette .......................................................................................................................................... 25
Using a Custom Color Scheme to Change UnitOp Symbol Colors ................................................................. 25
Resetting All Built-in Palettes to Default Configuration ................................................................................. 26
The Messages Pane ........................................................................................................................... 26
The Errors and Warnings Tab .......................................................................................................................... 26
The Run Trace Tab .......................................................................................................................................... 26
The Notes Tab ................................................................................................................................................. 27
The Main Menu ................................................................................................................................. 27
The Toolbar ........................................................................................................................................ 27
Customizing the CHEMCAD Screen ................................................................................................. 27
Viewing and Hiding Screen Elements ........................................................................................... 28
Resizing and Moving Items ............................................................................................................. 28
Resizing a Pane ................................................................................................................................................ 28
Moving a Pane ................................................................................................................................................. 29
Pinning and Unpinning Panes ........................................................................................................ 29
Flowsheet Drawing Tools ................................................................................................................... 31
The Flowsheet toolbar ...................................................................................................................... 31
The Arrange toolbar ......................................................................................................................... 32
The Lock toolbar ............................................................................................................................... 32
The Draw toolbar .............................................................................................................................. 32
The TextBox Tool ........................................................................................................................................... 33
Simple Drawing Tools: Line, Arrow Line, Ellipse, Rectangle, RoundRect .................................................... 33
The Polygon Tool ............................................................................................................................................ 33
The Align toolbar .............................................................................................................................. 34
Other Useful Interface Hints ............................................................................................................... 34
Undo and Redo ................................................................................................................................. 34
Flowsheet Quickview ....................................................................................................................... 35
ii CHEMCAD Version 7 User Guide
Introduction to CHEMCAD
Adjusting Your View of the Workspace ........................................................................................ 36
Resetting the User Interface ............................................................................................................ 36
Chapter 4 – Working with Simulation Files ...................................................................................... 37
About CHEMCAD Simulation Files .................................................................................................. 37
User Components in CHEMCAD .................................................................................................. 37
Example Files ..................................................................................................................................... 38
Opening an Existing Simulation ........................................................................................................ 38
Creating a New Simulation ................................................................................................................. 39
Saving a Simulation.............................................................................................................................. 39
Saving Different Cases for the Same Simulation .......................................................................... 40
E‐mailing a Simulation ........................................................................................................................ 41
Sending from Within CHEMCAD .................................................................................................. 41
Attaching to an E‐mail ..................................................................................................................... 41
Working with CHEMCAD Files from Previous Versions .............................................................. 42
Chapter 5 – Building and Using a Basic Simulation ........................................................................ 45
Starting a New Simulation .................................................................................................................. 45
Specifying Engineering Units ............................................................................................................. 45
Selecting Chemical Components ........................................................................................................ 46
Finding a Component ...................................................................................................................... 47
Adding a Component ....................................................................................................................... 49
Changing the Order of Selected Components .............................................................................. 49
Removing Items from the Selected Components List ................................................................. 50
Selecting K‐value and Enthalpy Options .......................................................................................... 50
Using the Thermodynamics Wizard .............................................................................................. 50
Selecting Components to Ignore ...................................................................................................................... 50
Specifying Process Conditions ........................................................................................................................ 50
How the Thermodynamics Wizard Makes Suggestions .................................................................................. 51
Should the Thermodynamics Wizard be trusted to make design decisions? ................................................... 51
Manually Selecting Thermodynamics Settings ............................................................................ 51
Drawing the Flowsheet ........................................................................................................................ 52
Adding UnitOps ............................................................................................................................... 52
Using Alternative UnitOp Symbols ................................................................................................................. 53
Manipulating UnitOp Icons ............................................................................................................................. 54
UnitOp IDs ...................................................................................................................................................... 54
UnitOp ID Ranges ........................................................................................................................................... 55
UnitOp Names ................................................................................................................................................. 55
CHEMCAD Version 7 User Guide iii
Feed and Product Arrows ............................................................................................................... 56
Drawing and Connecting Streams ................................................................................................. 56
Choosing a Stream Route ................................................................................................................................ 57
Rerouting a Stream .......................................................................................................................................... 57
Stream IDs ....................................................................................................................................................... 58
Stream ID Ranges ............................................................................................................................................ 59
Stream Names .................................................................................................................................................. 59
Stream Intersections......................................................................................................................................... 59
Defining Streams .................................................................................................................................. 60
Thermodynamic Properties ............................................................................................................. 61
Stream Composition ......................................................................................................................... 61
Total Flow Properties ....................................................................................................................... 61
Specifying Equipment Parameters ..................................................................................................... 62
Running the Simulation ....................................................................................................................... 63
Reviewing the Results .......................................................................................................................... 63
Chapter 6 – Using CHEMCAD for High‐fidelity Modeling ........................................................... 65
What is high‐fidelity modeling? ......................................................................................................... 65
Criteria for High‐fidelity Modeling ................................................................................................... 66
Introduction to Equipment Sizing ..................................................................................................... 66
High‐fidelity Modeling and Sizing for Common UnitOps ............................................................ 67
Piping .................................................................................................................................................. 67
Low-fidelity ..................................................................................................................................................... 67
Sizing ............................................................................................................................................................... 67
High-fidelity .................................................................................................................................................... 68
Pumps, Compressors, and Expanders ........................................................................................... 68
Low-fidelity ..................................................................................................................................................... 68
High-fidelity .................................................................................................................................................... 68
Vessels and Tanks ............................................................................................................................. 68
Low-fidelity ..................................................................................................................................................... 68
Sizing ............................................................................................................................................................... 69
High-fidelity .................................................................................................................................................... 69
Valves ................................................................................................................................................. 70
Low-fidelity ..................................................................................................................................................... 70
Sizing ............................................................................................................................................................... 70
High-fidelity .................................................................................................................................................... 70
Columns ............................................................................................................................................. 70
Low-fidelity ..................................................................................................................................................... 70
Sizing ............................................................................................................................................................... 71
High-fidelity .................................................................................................................................................... 72
Heat Exchangers ............................................................................................................................... 72
Low-fidelity ..................................................................................................................................................... 72
iv CHEMCAD Version 7 User Guide
Sizing ............................................................................................................................................................... 72

High-fidelity .................................................................................................................................................... 72
Relief Devices .................................................................................................................................... 73
Low-fidelity ..................................................................................................................................................... 73
High-fidelity .................................................................................................................................................... 73
Licensing Considerations for High‐fidelity Modeling .................................................................... 74
Chapter 7 – Building and Using a Dynamic Simulation ................................................................. 75
What do we mean by dynamics? ....................................................................................................... 75
Licensing Considerations .................................................................................................................... 75
Additional Input for Dynamic Operation ......................................................................................... 76
Strategies for Dynamic Simulations ............................................................................................... 76
Setting up Dynamic Operation ........................................................................................................... 77
Switching to Dynamics .................................................................................................................... 77
Setting the Run Time ........................................................................................................................ 78
Selecting Streams and UnitOps ...................................................................................................... 80
Running a Dynamic Simulation ......................................................................................................... 81
Run from Initial State ....................................................................................................................... 81
Run from Current State .................................................................................................................... 81
Run One Step at a Time ................................................................................................................... 82
Other Dynamic Commands ................................................................................................................ 82
Reset to Initial State .......................................................................................................................... 82
Save As Initial State .......................................................................................................................... 83
Output from Dynamic Simulations ................................................................................................... 83
Reviewing the Flowsheet Specifications ........................................................................................ 84
Plotting Dynamic Results ................................................................................................................ 84
Text‐based Dynamic Reports .......................................................................................................... 84
Chapter 8 – Output and Reports ........................................................................................................... 87
Text Reports .......................................................................................................................................... 87
Report Viewer Setup ........................................................................................................................ 87
Property Sets ...................................................................................................................................... 88
Built-in Property Sets ...................................................................................................................................... 88
User-created Property Sets .............................................................................................................................. 88
Different Sets for Different Purposes .............................................................................................................. 89
The Property Set Preferences Dialog ............................................................................................................... 89
Changing an Active Set ................................................................................................................................... 90
Editing a Property Set ...................................................................................................................................... 90
Creating a New Property Set ........................................................................................................................... 91
CHEMCAD Version 7 User Guide v
Copying an Existing Property Set .................................................................................................................... 92
Format Tab Options ......................................................................................................................................... 92
Resetting Built-in Property Sets ...................................................................................................................... 92
Deleting a User-added Property Set ................................................................................................................. 92
Using the Property Set Library ........................................................................................................................ 92
Sharing Property Sets with Other CHEMCAD Users...................................................................................... 94
Stream‐based Reports ....................................................................................................................... 94
Stream Report .................................................................................................................................................. 94
Particle Size Distribution ................................................................................................................................. 95
Pseudocomponent Curves ................................................................................................................................ 96
Stream Groups ................................................................................................................................................. 96
UnitOp‐based Reports...................................................................................................................... 97
Select UnitOps ................................................................................................................................................. 97
Spec Sheet........................................................................................................................................................ 98
Distillation ....................................................................................................................................................... 98
UnitOp Groups ................................................................................................................................................ 99
Flowsheet‐based Reports ............................................................................................................... 100
Topology........................................................................................................................................................ 100
Thermodynamics ........................................................................................................................................... 100
Mass and Energy Balances ............................................................................................................................ 100
Dynamics Reports ........................................................................................................................... 100
Batch Results ................................................................................................................................................. 100
Dynamics ....................................................................................................................................................... 100
Consolidated Reports and the CHEMCAD Report Writer ....................................................... 100
Choosing and Ordering Report Sections........................................................................................................ 101
Selecting Flowsheet Elements ....................................................................................................................... 102
Formatting Report Sections ........................................................................................................................... 102
Naming the Report and Choosing a Destination ............................................................................................ 102
Graphical Reports ............................................................................................................................... 104
Thermophysical Data Graphs ....................................................................................................... 104
TPXY ............................................................................................................................................................. 104
Binary LLE .................................................................................................................................................... 104
Binodal Plot ................................................................................................................................................... 104
Binodal/Residue Curves ................................................................................................................................ 104
Residue Curves .............................................................................................................................................. 104
Flowsheet‐based Graphs ................................................................................................................ 104
UnitOp‐based Plots ........................................................................................................................ 105
Column Profiles ............................................................................................................................................. 105
Heat Curves ................................................................................................................................................... 105
Plug Flow Reactor Profile ............................................................................................................................. 105
Pipe Profile .................................................................................................................................................... 105
Controller Convergence ................................................................................................................................. 105
Dynamic Plots ................................................................................................................................. 106
vi CHEMCAD Version 7 User Guide
User‐specified File .......................................................................................................................... 106
Printing CHEMCAD Reports ........................................................................................................... 106
Process Flow Diagrams ..................................................................................................................... 106
Flowsheet Databoxes ...................................................................................................................... 106
Stream Boxes ................................................................................................................................................. 107
UnitOp Boxes ................................................................................................................................................ 108
TP Boxes ....................................................................................................................................................... 108
Excel Range Boxes ........................................................................................................................................ 109
Printing a Process Flow Diagram ................................................................................................. 110
Chapter 9 – Customizing CHEMCAD .............................................................................................. 111
Flowsheet Templates ......................................................................................................................... 111
Creating a Template ....................................................................................................................... 112
Viewing a Template’s Properties .................................................................................................. 112
Applying a Template ...................................................................................................................... 112
Renaming or Deleting a Template ................................................................................................ 112
Creating Custom Components ......................................................................................................... 113
Adding a Single Component ......................................................................................................... 113
Creating the Component ................................................................................................................................ 113
Regressing Data into the Component ............................................................................................................ 116
Pseudocomponent Range .............................................................................................................. 117
Importing a Neutral File ................................................................................................................ 118
Customizing Thermodynamics ........................................................................................................ 119
Creating a Custom K‐value or Enthalpy Model ......................................................................... 119
Creating a Custom Mixing Rule ................................................................................................... 120
Visual Basic Applications (VBA) ...................................................................................................... 120
Defining a Reaction, Mixing Rule, or UnitOp ............................................................................ 120
Using a VBA‐defined Reaction ..................................................................................................... 121
Using a VBA‐defined Mixing Rule ............................................................................................... 122
Using a VBA‐defined UnitOp ....................................................................................................... 122
Creating Custom UnitOp Symbols .................................................................................................. 123
Starting the UnitOp Designer ....................................................................................................... 123
Drawing and Sizing the Symbol ................................................................................................... 123
Saving the Symbol Drawing .......................................................................................................... 124
Adding and Locating Ports ........................................................................................................... 125
Specifying Ports .............................................................................................................................. 125
Publishing the UnitOp Symbol ..................................................................................................... 126
CHEMCAD Version 7 User Guide vii
Time‐saving Strategies for Creating Multiple Custom Symbols ............................................. 126
Use an Existing Drawing as a Starting Point for another UnitOp .................................................................. 126
Clone a Custom UnitOp Symbol and Change Port Configuration................................................................. 127
Saving a Published UnitOp for Later Port Reconfiguration .......................................................................... 127
Cloning from the Flowsheet with Publish to Palette...................................................................................... 128
Creating Custom UnitOps ................................................................................................................ 128
Creating a Custom UnitOp Dialog Box ....................................................................................... 129
Customized Costing Calculations .................................................................................................... 130
Chapter 10 – Data Interfaces ............................................................................................................... 131
Excel Data Mapping ........................................................................................................................... 132
Creating an Excel Data Map .......................................................................................................... 132
Data Map Execution Rules ............................................................................................................ 135
Creating Excel UnitOps ..................................................................................................................... 137
Specification Sheets ............................................................................................................................ 137
Using CHEMCAD as an OPC Server .............................................................................................. 138
OPC Applications ........................................................................................................................... 138
OPC Compliance ............................................................................................................................. 139
Enabling CHEMCAD as an OPC Server ..................................................................................... 139
Reading and Writing Values to CHEMCAD Using OPC ......................................................... 139
OPC Server Operations .................................................................................................................. 140
CHEMCAD OPC Namespace ....................................................................................................... 140
COM Interfaces ................................................................................................................................... 141
Connecting Excel and CHEMCAD: A Simple COM Interface ................................................. 141
Using the VBClient Example ........................................................................................................................ 142
A Peek under the Hood .................................................................................................................................. 142
viii CHEMCAD Version 7 User Guide
Chapter 1
Welcome to CHEMCAD Version 7, a powerful and effective software tool for
chemical process simulation. Whether you’re a new or experienced CHEMCAD user,
you’ll appreciate the program’s user‐friendly, feature‐rich interface. Creating
flowsheets and running simulations is fast and easy with CHEMCAD, and the
program is highly customizable to fit your needs and the way you work.
This User Guide will help you get up and running with CHEMCAD, from
installation and licensing to details on using dynamics and data interfaces.
Overview of CHEMCAD and Its Uses

Today’s chemical processing industry (CPI) faces numerous challenges:
unpredictable fuel and feedstock costs, reduced engineering staff, shorter product
life cycles, increased global competition, and increased regulation. These challenges
require that CPI companies seek out and use the best tools to increase productivity
and improve engineering decisions.
CHEMCAD is a powerful and flexible chemical process simulation environment,
built around three key values of innovation, integration, and open architecture.
These values create important advantages for CHEMCAD users:
• The latest chemical engineering techniques at your fingertips
• All functionality united in a single software environment
• Seamless connection to the chemical engineering computing environment, with
links to tools such as MS Excel and Word and interfaces such as COM, DCOM,
OPC, CAPE‐OPEN, and XML
CHEMCAD Version 7 User Guide 1
CHEMCAD combines a state‐of‐the‐art graphical user interface (GUI), an
extensive chemical component database, a large library of thermodynamic data, and
a library of the most common unit operations to give users the ability to provide
significant and measurable returns on their investment. In addition, the program is
customizable to allow custom chemicals, thermodynamics, unit operations,
calculations, and reporting—all ingredients for a powerful user experience.
CHEMCAD is capable of modeling continuous, batch, and semi‐batch processes,
and it can simulate both steady‐state and dynamic systems. This program is used
extensively around the world for the design, operation, and maintenance of chemical
processes in a wide variety of industries, including oil and gas exploration,
production, and refining; gas processing; commodity and specialty chemicals;
pharmaceuticals; biofuels; and process equipment manufacturing.
Within all of these industries, chemical engineers work every day with
CHEMCAD to address a variety of challenges:
• Initial design of new processes
• Optimization or de‐bottlenecking of existing processes
• Performance monitoring of processes
• Design and rating of process equipment such as vessels, columns, heat
exchangers, piping, valves, and instrumentation
• Evaluation of safety relief devices
• Heat exchanger sizing
• Pressure and flow balancing of complex piping networks
• Reconciliation of plant data
• Economic comparisons of process alternatives
• Advanced process control (APC), including model predictive control (MPC),
real‐time optimization (RTO), and operator training systems (OTS)
• Scale‐up of processes from lab‐scale to pilot‐scale, and from pilot‐scale to full‐
scale
• Binary interaction parameter (BIP) regression from process or lab data
• Batch reaction rate regression from process or lab data
No matter how complex your process, CHEMCAD is capable of delivering the
results you need to stay competitive in an increasingly fast and fluid global market.
Easy to learn and highly customizable, CHEMCAD can put future‐proof solutions
within easy reach of your engineering staff.
2 CHEMCAD Version 7 User Guide
CHEMCAD Products and Features

The CHEMCAD suite consists of several modules that serve specific purposes.
Depending on your particular needs, you may have purchased some or all of these
modules. The following are brief descriptions of the various CHEMCAD modules
and their most common uses.
CC-STEADY STATE
The main CHEMCAD product, known as CC‐STEADY STATE, enables you to
design new processes, rate existing processes, and optimize processes in steady state.
CC-DYNAMICS
The module known as CC‐DYNAMICS makes it possible to design new and rate
existing processes using a dynamic simulation. This module is fully integrated with
CHEMCAD to make switching between steady state and dynamics easy and
intuitive. Using CC‐DYNAMICS, you can easily simulate everything from simple
vessel accumulation to complex control systems on columns. This module also
provides tools for simulation of continuous stirred‐tank reactors (CSTRs), including
complex reaction rate and pressure calculation.
CC-BATCH
The CC‐BATCH product enables you to design, rate, or optimize a batch distillation
column. CC‐BATCH includes a scheduling interface to allow an “operation step”
approach to simulation of batch columns.
CC-THERM
The CC‐THERM product lets you design a single heat exchanger, or vet a vendor’s
heat exchanger design. It is also ideal for customers who want to rate existing
exchangers in new service, or to perform calculations on hypothetical situations. CC‐
THERM can simulate shell‐and‐tube, air‐cooled, plate‐and‐frame, and double‐pipe
exchangers. Full integration with CHEMCAD makes it possible to calculate exit
conditions from exchanger geometry for high‐fidelity simulations.
CC-SAFETY NET
The CC‐SAFETY NET product provides the capability to design or rate piping
networks and safety relief devices and systems, in both steady‐state and dynamic
systems. The steady‐state features of CC‐SAFETY NET are included with CC‐
STEADY STATE. This product enables users to make simultaneous flow‐ and
pressure‐balanced simulations—even in reverse‐flow situations—for single‐ or
multi‐phase flow.
CC-FLASH
The CC‐FLASH module provides physical property and phase equilibrium data, as
well as property prediction and regression. CC‐FLASH is a subset of CC‐STEADY
STATE, and is meant for customers who do not need full flowsheet simulation tools.
CHEMCAD Features by Module

The following matrix lists the features associated with each component of the
CHEMCAD suite. For a more detailed explanation, or to inquire about a particular
component or feature, please contact Chemstations or your CHEMCAD distributor
(see complete contact information at www.chemstations.com).
CC-STEADY STATE
CC-SAFETY NET
CC-DYNAMICS
CC-THERM
CC-BATCH
CC-FLASH
VB/COM/OPC/Data Map 9 9
Sensitivity/optimization 9 9 9
Sizing (line/valve/orifice/vessel) 9 9 9
Run steady state 9 9 9 9 9
Run dynamics 9 9
Run recycles 9 9 9
Costing 9 9 9
Reconciliation 9 9
Sizing columns 9 9 9
Sizing heat exchangers 9
Economics 9 9
Reports (incl. Excel) 9 9 9 9 9 9
DIERS 9 9 9
CO2 solid 9 9 9 9
Hydrates 9 9 9 9
Depress 9 9 9 9
TOC/COD 9 9 9 9
Pure regression 9 9 9 9 9 9
BIP regression 9 9 9 9 9 9
Electrolyte regression 9 9 9 9 9 9
Rate regression 9 9
Units calculator 9 9 9 9 9 9
Execute parser 9 9
Environmental report 9 9 9 9 9 9
Simple calculator 9 9 9 9 9 9
Spec sheet 9 9 9 9 9
UnitOps by Module
The availability of certain unit operations, or UnitOps, in CHEMCAD simulations is
a function of which modules you have licensed. The following matrix lists all
available UnitOps and the CHEMCAD modules associated with them.
CC-STEADY STATE
CC-SAFETY NET
CC-DYNAMICS
CC-THERM
CC-BATCH
CC-FLASH
Baghouse filter 9 9
Batch column 9
Batch reactor 9
Calculator 9 9
Centrifuge 9 9
Component separator 9 9
Compressor 9 9 9
Control valve 9 9 9
Controller 9 9 9
Crusher/grinder 9 9
Crystallizer 9 9
Cyclone 9 9
Divider 9 9 9 9
Electrostatic precipitator 9 9
Equilibrium reactor 9 9
Excel unit 9 9
Expander 9 9 9
Fired heater 9 9
Flash 9 9 9 9
Gibbs reactor 9 9
Heat exchanger 9 9 9 9
Hydrocyclone 9 9
Kinetic reactor 9 9
Liquid/liquid extractor 9 9
LNGH exchanger 9 9
Loop 9 9
Membrane 9 9
CC-STEADY STATE
CC-SAFETY NET
CC-DYNAMICS
CC-THERM
CC-BATCH
CC-FLASH
Mixer 9 9 9 9
Node 9 9 9
PID controller 9 9 9
Pipe simulator 9 9 9
Polymer reactor
Pump 9 9 9
Ramp controller 9 9 9
Relief device 9 9
Run subflowsheet META unit 9 9
SCDS distillation column 9 9
Screen 9 9
Sedimentator 9 9
Shortcut column 9 9
Solids dryer 9 9
Solids washer 9 9
Stoichiometric reactor 9 9
Stream reference 9 9
Tank 9
Time delay 9 9
Time switch 9 9
Tower distillation column 9 9
Tower plus distillation column 9 9
User-added module 9 9
Vacuum filter 9 9
Valve 9 9 9
Venturi scrubber 9 9
Vessel 9 9
Vessel reactor 9 9
Chapter 2
Getting Started with CHEMCAD
To start using CHEMCAD, you’ll need to obtain the software, install it on your
computer, and set up a valid software license. This chapter provides step‐by‐step
instructions for these tasks.
Before you begin, please ensure that your PC meets the minimum system
requirements, as listed below. It’s also a good idea to find out whether your copy of
CHEMCAD will rely on a network license; if it will, make sure to ask your network
administrator for all the
information that you’ll need
CHEMCAD System Requirements when installation is complete
Processor speed: 500 MHz or higher and it’s time to set up
Operating system: Windows Vista, 7, 8, or 10 licensing.
(all 32- and 64-bit versions)
If you’ll be using a
RAM: 256 MB
hardware dongle to license
Video card: 128 MB or higher video memory
CHEMCAD, make sure the
Display resolution: 1024 x 768 or higher
dongle is inserted into a USB
Hard disk space: 750 MB
port before you attempt to run
Productivity software: Some features require
the program.
Microsoft Office®
To obtain the CHEMCAD
installation file, you’ll need a
live Internet connection and a web browser. You can either download the file
directly onto the system where you plan to install CHEMCAD, or download the file
and place it onto a portable drive for installation on a different computer. In either
case, the download process requires that you log into Chemstations’ User Support
Center.
Creating a User Support Center Account

The first time you visit Chemstations’ User Support Center, you’ll need to set up a
user account. Follow the steps below to do this.
1. On the Chemstations website home page (www.chemstations.com), click the
gray Visit User Support Center button on the right side of the screen.
2. On the Support Center screen, click the Sign in link near the top of the page.

Figure 2-01: Clicking the Sign in link on the Support Center screen
3. On the My Support page, click the Forgot your password? link, located below
the Sign in button.
Figure 2-02: Clicking the Forgot your password? link on the My Support page
4. On the next screen, enter a valid e‐mail address, and click the Reset my
password button. Be sure to use your company address, as the login system will
match your address against our customer database.
5. If your address is found, you will receive an e‐mail from CHEMCAD Technical
Support, offering a link to reset your password. Follow the instructions in the e‐
mail and at the password reset screen to complete your registration.
Note: In the event you do not receive a password reset e‐mail within 24 hours, your
address may not have been found in our database. Please contact Chemstations
Technical Support (support@chemstations.com) for assistance.
Downloading the Software

Once your user login is established, you can download the latest version of
CHEMCAD from the Chemstations website (www.chemstations.com).
On the home page, click the Visit User Support Center button. The next screen
will invite you to sign in. When you have done this, click the Downloads link in the
list on the right‐hand side of the screen.
The resulting Downloads list will include the .exe version of the latest
CHEMCAD installation file. When you have downloaded this file to your local
system, you can begin installation.
Installing the software

Locate the installation file, called CHEMCAD_version number_Setup.exe, and
double‐click it to start the installation. The first InstallShield Wizard screen appears.

Figure 2-03: The CHEMCAD Suite 7 – InstallShield Wizard screen
Click Next to begin the installation process. The License Agreement screen
appears, listing the terms of the CHEMCAD standard license. Once you’ve read and
understood the license terms, you’ll need to click the I accept the terms in the license
agreement button before you can click Next to proceed. Note that you have the option
to print a copy of the license agreement from this screen.

Figure 2-04: The License Agreement screen
The Destination Folder screen appears next, displaying the name of the folder
into which the CHEMCAD files will be installed by default. Normally, this
destination is C:\Program Files\Chemstations\CHEMCAD (or some variation, based
on your version of Windows), and it is recommended that you use this location
unless you have a specific need to install the program elsewhere. Click the Change
button if you want to change the file destination, or click Next to accept the
suggested destination and proceed.

Figure 2-05: The Destination Folder screen
The Setup Type screen now appears, offering a choice between complete and
custom installation. Each type of installation is described on the screen. Either accept
the default setting of Complete or click Custom to select specific components to
install, then click Next to proceed.

Figure 2-06: The Setup Type screen
This brings you to the Ready to Install the Program screen. Note that on this
screen, and in fact on any screen in the installation process, you can click Back to
return to a previous screen and verify or change your installation options. If you are
satisfied with your settings as they are, click Install to start the installation.

Figure 2-07: The Ready to Install the Program screen
The Installing CHEMCAD Suite screen appears, showing the progress of your
installation with a green status bar.

Figure 2-08: Status bar showing the progress of CHEMCAD installation
During installation, you may notice a second, smaller installation window that
pops up. This shows the progress of various software components that are being
found and installed so that CHEMCAD installation may proceed. To ensure
successful completion of the install procedure, be sure to leave this window open; it
will close automatically when all components are in place.

Figure 2-09: Software component installation message
When installation is complete, you’ll see one final screen, which states that the
InstallShield Wizard has completed installation of the CHEMCAD Suite. Click
Finish to close the installer window.

Figure 2-10: The InstallShield Wizard Completed screen
Licensing CHEMCAD
Before you can use CHEMCAD, you’ll need to set up a licensing scheme of some
type. Depending on your particular licensing agreement, you will use one of several
types of licenses to run CHEMCAD.
Types of CHEMCAD Licenses

The various types of CHEMCAD licenses are designed to fit different users’
software, hardware, and networking needs. Most licenses require the use of a
hardware device, commonly known as a dongle, to run the program.
The dongle simply plugs into a USB port on the computer, and must be plugged
in any time the program runs. If you work on a network with other CHEMCAD
users, your license may rely on a dongle plugged into a network server elsewhere in
your organization, rather than one plugged directly into your computer.
You or your organization may use one of the following types of dongles:
• SuperPro single‐user dongle
• SuperProNet dongle for network use
In some instances, software licensing is accomplished without the use of a
hardware device:
• RMS License Manager software, which runs over a local‐ or wide‐access
network
• System Authorization, a method that authorizes a single‐user machine for
a limited time (used for software evaluation)
License Settings
To run CHEMCAD for the first time, make sure that your dongle (if applicable) is
plugged in properly, and then start the program. From the Windows Start menu,
select All Programs > Chemstations > CHEMCAD 7.
Note: A Standard License screen appears only the first time that you run
CHEMCAD after installation. After you have reviewed the license agreement, click
Yes to continue.
The program opens, displaying a CHEMCAD splash screen. After a few
moments, this screen is replaced by the CHEMCAD License Monitor dialog box,
which displays information about the license(s) that your computer is using to run
CHEMCAD.

Figure 2-11: The CHEMCAD License Monitor, displaying licenses from a local hardware dongle
Note: In some cases, the CHEMCAD screen that appears may display a No License
Found message, which indicates that CHEMCAD has not yet detected a valid license.
If your computer is experiencing slow communication with the license server
system, CHEMCAD may simply need more time to detect the license(s). As soon as
any valid license is found, CHEMCAD will display the CHEMCAD License Monitor
screen.
Normally, this dialog box remains in view for only a few seconds, listing all
product licenses that CHEMCAD has obtained. During that time, you can click
anywhere in the dialog box to keep it open. If you do not click in the dialog box, it
disappears from view, but you can bring it back up at any time by selecting Tools >
Options > Licensing.
While the CHEMCAD License Monitor dialog box is open, you can view the
various CHEMCAD licenses detected for your system and see what method (and
where applicable, which server) is being used to obtain those licenses. If your
organization uses RMS License Manager or a SuperProNet hardware key, you can
also see which other users currently hold various product licenses.
For network licenses, you can right‐click a server name under a particular
product and select a licensing preference (on demand, always, or never) as shown
below.

Figure 2-12: Selecting a network licensing preference
You can use the always or never setting to turn licensing for a product absolutely
on or off, respectively. The on demand setting secures a license only when you begin
to use a specific CHEMCAD feature controlled by a certain product. This setting is
ideal in most situations, as it leaves unused licenses available for other users.
To close the CHEMCAD License Monitor screen, click the Continue button, or
click the X in the top right corner of the screen.
Updating a License
CHEMCAD dongles require re‐programming on a regular basis—either once a year
or more often, depending on your licensing agreement. This is a security measure to
reduce the likelihood that your dongle will be stolen and misused.
The dongle that you use is programmed to work only through the licensed time
period, and when that time has elapsed, the dongle must be updated before you can
continue using CHEMCAD.
Updating a dongle is a relatively simple procedure. Before your license
expiration, you or your software administrator should receive an e‐mail from
Chemstations, with what’s known as a configuration file included as an attachment.
You should save this file to your Windows desktop as soon as you receive it.
Note: If you’ve updated the same dongle in the past, the new configuration file
should have the exact same file name as the previous one. If, while saving the file to
your desktop, you see a Windows message about an existing file with the same
name, you should overwrite the old file (which in any case cannot be used again),
replacing it with the new one.
It’s important to ensure that your configuration file matches your dongle. The
configuration file should be a .DNG file whose name includes a four‐ or five‐digit
code; this code must match the number stamped onto your dongle. If the numbers
don’t match, contact your software administrator or Chemstations support to resolve
the issue.
The update e‐mail also specifies the date on which you’ll need to update your
dongle. Before that date arrives, follow this procedure to perform the update:
1. Start the CHEMCAD program and select Tools > Options > Licensing. This
brings up the CHEMCAD License Monitor dialog box, which displays the
status of all applicable CHEMCAD product licenses, along with your dongle
type and number.

Figure 2-13: The CHEMCAD License Monitor dialog box
2. Click the Setup button to bring up the License Setup dialog box, then click
Update dongle as shown below.

Figure 2-14: Clicking Update dongle within the License Setup dialog box
3. The dialog box now lists all licensing dongles and displays a field for
entering the full path and file name for the dongle update file. Click the
Browse button to navigate to the update file.

Figure 2-15: Browsing for the dongle update file
4. In the Open dialog box, navigate to the location where you saved the .DNG
configuration file. Normally, this is the Windows desktop; if you saved your
configuration file there, click Desktop to tell CHEMCAD where to look for
the file, then click Open.
5. The License Setup dialog box now displays the directory path and file name
for the selected .DNG file. Click OK to update the dongle.

Figure 2-16: Updating the dongle with the selected update file
6. CHEMCAD re‐programs the dongle, and then displays a pop‐up window
stating that the update is complete.

Figure 2-17: Successful re-programming of a CHEMCAD dongle
7. Click OK to close the pop‐up window. If the CHEMCAD License Monitor
screen appears, click Continue to close it.
You should now be able to proceed normally in CHEMCAD.
Getting Help with CHEMCAD

If you find that you have questions that are not addressed in this User Guide, you
can turn to several resources for CHEMCAD help.
Online Help
At any time while running CHEMCAD in an active window, you can press the [F1]
key to bring up the CHEMCAD Help screen that’s most appropriate to the task you
are currently performing or the dialog box currently displayed.
In some situations, pressing [F1] will bring up the main CHEMCAD Help
window instead of a particular help screen. From there, you can click the Contents,
Index, or Search tab in the upper left corner of the CHEMCAD Help window, and
use these tools to find the information you need.
You can also go directly to the main CHEMCAD Help window by selecting Help
> Help Topics from the CHEMCAD main menu. Regardless of how you open
CHEMCAD Help, it always opens in a separate window that does not interfere with
the operation of the CHEMCAD program.
The Chemstations Website

To find the most recent updates of the CHEMCAD software, manuals, and various
training tools, go to www.chemstations.com. There you’ll find the following items
available for download:
• The latest release of CHEMCAD
• A list of updates implemented in the most recent release
• CHEMCAD documentation and demos
• Programming guides for interfacing with CHEMCAD
Contacting Chemstations Technical Support

If you are unable to solve a problem or find the answer to a question using this User
Guide or the other tools listed here, you can contact Chemstations’ technical support
staff for assistance.
Our technical support engineers Phone: 713.978.7700
are available via e‐mail, or by phone Toll-free (U.S. and Canada): 800.243.6223
Monday through Friday, 7:00 AM FAX: 713.978.7727
through 6:00 PM Central Standard
E-mail: support@chemstations.com
Time.
Outside of the United States, please see www.chemstations.com for regional
contact information.

Chapter 3
The CHEMCAD Interface
This chapter takes you on a tour of the CHEMCAD screen, including the menus and
toolbars, the main areas of the screen, and the flowsheet drawing tools. It also shows
you some ways that you can customize the screen and various features so that they
best suit your own way of working.
The CHEMCAD Window

When you launch the CHEMCAD program for the first time, you’ll see a screen with
a large open area in the middle and various panes, or specialized areas, at the edges
of the screen.
Workspace
CHEMCAD
Explorer pane
Palette pane
Messages pane

Figure 3-01: The full CHEMCAD program window
The Workspace
The area in the middle of the screen is known as the workspace. This is the main focus
of the CHEMCAD window, the place where you’ll build and edit flowsheets, view
graphs, and run and tweak process simulations.
When you first launch CHEMCAD, the workspace is solid white. When you start
to build a flowsheet or open an existing simulation, the flowsheet displays in the
workspace.
The workspace uses tabs to enable you to switch between an open simulation and
any related features, such as Excel Data Maps, reports, and plots. At the bottom of
the workspace area, you’ll see one or more tabs whenever a simulation is open.
Each tab includes a button marked with an X; to close any tab, simply click that
tab’s X button.

Figure 3-02: The bottom of the workspace area, showing several tabs and their X buttons
Note that any time you’ve closed a simulation and haven’t yet opened another
file, the workspace displays as a blank gray space.
The CHEMCAD Explorer Pane

Along the left edge of the CHEMCAD window, you’ll see an area with a title bar at
the top that reads CHEMCAD Explorer. At the bottom of the CHEMCAD Explorer
pane are three tabs called Recent Files, Simulation, and Visual Basic. To view the
contents of a tab, simply click the tab name.

Figure 3-03: CHEMCAD Explorer tabs
The CHEMCAD Explorer tabs are presented in a tree format, with items
organized into a multi‐level hierarchy. The default view shows only top‐level items,
but you can expand each item to view second‐level items, third‐level items, and so
forth.
At the left of each top‐level item is a small box with a plus sign. To expand an
item, click the plus sign. Two things happen simultaneously when you click: the tree
expands to show that item’s contents, and the plus sign becomes a minus sign. You
can hide (or collapse) the lower‐level items again by clicking the minus sign, which
then turns back into a plus sign. Figure 3‐04 shows an example of a CHEMCAD
Explorer item in collapsed and expanded view.

Figure 3-04: Clicking the plus sign to expand an item (left); the resulting view (right)
Expanding and collapsing items in the CHEMCAD Explorer tabs is one way that
you can make the best use of your screen space when working in CHEMCAD.
The Recent Files Tab

The Recent Files tab is selected by default when you first launch CHEMCAD. This
tab lists all of the simulation files that you have opened lately, starting with the most
recent. When you first install CHEMCAD, the list is empty, but with every
simulation that you open—new files or existing ones such as built‐in examples—the
list will grow, providing convenient access to files that you use frequently.
To open a simulation from the Recent Files list, simply double‐click the file name
in the list.
The Simulation Tab

The Simulation tab displays by default any time a simulation is open. It provides a
series of shortcuts to common commands and settings, including:
• Components: Includes one‐click access to component, electrolyte, and solids
selection, as well as distillation curves
• Thermodynamics: Provides quick access to thermodynamic settings and
transport properties
• Flowsheet: Allows quick editing of UnitOp and stream data
• Sensitivity Studies: Provides a convenient way to create, edit, and run
sensitivity studies
• Data Maps: Enables you to create or set execution rules for a Data Map
without using the menu
• Saved Charts: Provides quick access to previously‐saved charts for this
simulation
• Groups: Provides an easy way to categorize UnitOps, streams, and
components
• Templates: Stores and organizes stream and UnitOp specifications that you
can “clone” for re‐use
Expand any of these items to see and use specific features, which are described in
further detail in the appropriate chapters of this user guide.
The Visual Basic Tab

If you use Visual Basic to customize CHEMCAD, this tab provides quick and easy
access to your Visual Basic code. You can expand the Reactions, Properties, or
UnitOps item to view available subroutines for that category. Clicking the name of a
subroutine opens a Visual Basic editor in a separate window.
The Palette Pane

Along the right side of the CHEMCAD window is a pane titled Palette, which is a
repository for the various unit operation icons needed to create flowsheets. This
pane is highly customizable, so you can arrange the icons to best suit the way you
work.
By default, the Palette pane displays the All UnitOps palette. As the name
suggests, this palette shows all available UnitOps, listed in alphabetical order.
Below this palette, you’ll see other palette titles such as Heat Exchangers and
Piping and Flow. Each of these palettes includes a subset of the available UnitOp
types, focusing on one general type of equipment.
To change what you see in the Palette pane, you can do any or all of the
following:
• Select a different palette
• Change the color scheme of any built‐in or user‐added palette
• Change the order of UnitOp symbols on a built‐in palette
• Remove unwanted UnitOp symbols from a built‐in palette
• Create a custom palette with the UnitOp symbols of your choice
• Copy an existing palette and customize its contents
• Rename a palette
• Use a custom color scheme to change UnitOp symbol colors
• Reset all built‐in palettes to default configuration
Selecting a Palette
To select a palette, simply click its title bar. The selected palette expands in place, as
shown in Figure 3‐05.

Figure 3-05: The expanded Reactors palette
Changing the Color Scheme of an Existing Palette

CHEMCAD offers three built‐in color schemes for UnitOp symbols: Grayscale,
System Color, and Wireframe. Both the System Color and Grayscale color schemes
use color shading to give symbols a three‐dimensional appearance. The Wireframe
color scheme uses no shading, for a more PFD‐ready appearance.
Examples of each color scheme are shown below.

Figure 3-06: A Tower Plus icon in (left to right) Grayscale, System Color, and Wireframe color
schemes
You can apply a color scheme to any built‐in UnitOp palette, to determine the
appearance of any new UnitOps you add from that palette to a flowsheet.
Before you apply a color scheme to a palette, first ensure that the desired palette
is open. Then click the current color scheme name, which is displayed next to the
palette name; this will cause a selection list to drop down. Simply click a color
scheme name to switch to that scheme.
Once you have applied a color scheme to a palette, the icons you drag from that
palette onto the flowsheet will look just like the examples on the palette. Changing
the color scheme of a palette does not affect any icons previously dragged onto the
flowsheet from that palette.
Changing the Order of UnitOp Icons in a Palette

If you prefer to see UnitOp symbols in a different order than they appear on a
palette, you can rearrange them.
Note: Before you attempt to rearrange symbols on a palette, make sure that the Lock
Palette feature is turned off. Normally, this setting protects you from unintentionally
moving symbols around when you are placing items onto a flowsheet.

To turn the feature on or off, right‐click any palette’s title bar and look for the Lock
Palette menu item. A check mark indicates that the feature is turned on; simply click
to clear the check mark and unlock all palettes. It’s a good idea to return palettes to a
locked state when you are not actively editing them.
To move a UnitOp symbol to a new location on the palette, click and drag the
symbol. Release the mouse button when the symbol is situated where you want it.
Other symbols on the palette will shift their positions to make room for the newly
placed item.
Removing UnitOp Symbols from a Palette

If you have identified some equipment types that you never use, you can remove
those UnitOp symbols from your palette. This can save time spent searching through
the list of UnitOps for the item you want.
To remove a symbol, first make sure that the Lock Palette feature is turned off.
Then hold down [CTRL] and right‐click the UnitOp symbol you want to remove.
Select Delete from the resulting menu, then confirm the deletion by clicking Yes. The
symbol will disappear from the open palette.
Creating a Custom Palette

To create a new palette with custom‐selected UnitOps, right‐click the title bar of any
existing palette and select New. This creates a palette heading called New, and an
empty palette.
To give the palette a distinctive name, you can now right‐click the palette
heading and select Rename. Then type the name you want and click OK. Before
proceeding, ensure that the Lock Palette feature is turned off. This will enable you to
copy and paste items from existing palettes.
Now find a symbol that you want to copy into your new palette, and hold down
[CTRL] while you right‐click the symbol. Select Copy from the resulting menu, then
open your new palette. With your cursor anywhere in the palette space, hold down
[CTRL] and right‐click the mouse. Select Paste from the pop‐up menu to place a
copy of the symbol in the new palette.
Copying an Existing Palette

To copy any palette (whether built‐in or user‐added), first open the palette in
question. Then simply right‐click the palette heading and select Copy. Type a name
for the new palette and click OK.
Renaming a Palette
To change the name of any palette, first open the palette in question. Then right‐click
the palette heading and select Rename. In the Rename Palette box, type the name
you want to use for the palette and click OK. The palette will now display the new
name.
Note: The Rename command is very useful when you have just created a new
custom palette, as the initial name for all new palettes is New.
Using a Custom Color Scheme to Change UnitOp Symbol Colors

In addition to the three built‐in color schemes (Grayscale, System Color, Wireframe),
you can create your own custom color schemes, which can be applied to either built‐
in or user‐created palettes. Using a custom color scheme enables you to assign new
colors to the standard UnitOp symbols.
To do this, first select or create a palette where you want to change some UnitOp
symbol colors. Right‐click the palette heading and select Apply Color Scheme >
New Color Scheme. Type a name for your new color scheme and click OK. The new
color scheme name will now appear in the selected palette header.
The default appearance of any new color scheme is identical to the Grayscale
scheme. Now that a custom color scheme is enabled, however, you can begin to
assign new colors to any item on the current palette.
Hold down [CTRL] while you right‐click a UnitOp symbol, then select Edit Color
Scheme. This brings up the Edit Color Scheme dialog, where you can select new
primary and secondary colors for the symbol.
Note: Using two colors gives the symbol a three‐dimensional appearance; to create a
flat look, choose the same color for the primary and secondary options.

Figure 3-07: Default Grayscale colors in the Edit Color Scheme dialog
Choose new colors and then click OK. The symbol appears with the colors you
selected on the current palette.

Figure 3-08: The standard Equilibrium Reactor symbol with (from left) Grayscale, System Color,
two-tone custom, and single custom coloring
Repeat this process for any other UnitOp symbols for which you want to create
custom colors. The changes you make in a custom color scheme will affect only those
palettes to which you assign the scheme.
You can remove a custom color scheme simply by right‐clicking any palette
heading and selecting Delete Color Scheme > [scheme name]. Before you do this, be
sure the scheme you are deleting is not currently in use by any palettes.
Resetting All Built-in Palettes to Default Configuration

If at any time you want to return all of the built‐in UnitOp palettes to their default
settings—with their original contents and the Grayscale color scheme—you can do
so with a single command. Simply right‐click any palette heading and select Reset
All Palettes.
Note that when you use this command, any user‐added palettes will close, but
you can open them again at any time. To open a palette that is not currently
displayed, right‐click any palette heading and select Open, then double‐click the
desired .trs format file.
The Messages Pane

The Messages pane is located at the bottom edge of the CHEMCAD workspace. At
the bottom of this pane are three tabs: Errors and Warnings, Run Trace, and Notes.
The Errors and Warnings Tab

This tab displays a running list of error and warning messages that have been
generated while the current simulation file has been open. The oldest messages
display at the top of the list. When there are too many cumulative messages to
display in the pane, the most recent messages display and the older messages scroll
off the top edge of the pane. If needed, you can use the vertical scroll bar on the right
side of the pane to scroll up and review earlier messages.
The Run Trace Tab

This tab displays diagnostic messages from each UnitOp each time a simulation is
run. This information is helpful in troubleshooting a simulation that is not working
properly.
The text on the Run Trace tab is not saved with the simulation, but refreshes with
each run and clears when you close the simulation.
The Notes Tab

This tab provides a handy place to store additional information, in text form, about
the simulation. You can use it to list any details about the simulation, such as its
origin and any assumptions that are being made.
Any notes that you add or change are saved as part of the simulation. To delete
text from a note, simply click and drag to select the text and then press [DELETE] on
your keyboard.
The Main Menu

The main CHEMCAD menu is located just under the title bar at the top of the
program window. Some items on the main menu are commonly found in Windows
programs—namely File, Edit, View, Format, Window, and Help—while other menu
items such as Thermophysical and Sizing are more specific to chemical process
simulation.
To use a menu command, click the relevant main menu item and then click the
desired command in the drop‐down list that appears.
To execute menu commands without using the mouse, you can hold down the
[ALT] key on your keyboard as you press the letter key that corresponds to the
underlined letter in the desired menu item. For example, you would press [ALT‐F] for
the File menu, or [ALT‐M] for the Format menu. You can then use the up and down
arrow keys to select an item on the menu and press [ENTER] to execute the selected
command.
The Toolbar
The CHEMCAD toolbar provides buttons that are common to most Windows
applications, such as New, Open, Save, and Print, along with buttons that are
specific to chemical process simulation.
To discover the use of a particular button, simply point your mouse cursor at the
button and watch for the tooltip to appear, as shown in Figure 3‐09.

Figure 3-09: Viewing a button’s tooltip
Toolbar buttons provide quick, one‐click access to frequently‐used commands
that are also available via the CHEMCAD menus.
Customizing the CHEMCAD Screen

When you first install CHEMCAD, the screen is laid out with the CHEMCAD
Explorer pane on the left, the Palette pane on the right, and the Messages pane below
the workspace.
If having all of these items visible leaves you less workspace than you would
prefer, or if the location of one or more panes is less than optimal for the way that
you work, you can hide or move panes to customize your CHEMCAD screen.
Viewing and Hiding Screen Elements

You can view or hide any of the CHEMCAD screen’s panes, as well as groups of
toolbar buttons, to make optimal use of your screen space.
To toggle a pane on or off, select the View menu and then choose CHEMCAD
Explorer, Palette, or Messages. Items with a check mark are currently displayed,
while items with no check mark are currently hidden. You can also choose to view or
hide the status bar at the bottom of the CHEMCAD window.
To selectively view or hide groups of toolbar buttons, select View > Toolbars. In
the Toolbars dialog box, each group of buttons is listed under a descriptive name;
initially, all of these groups have check marks, indicating that they are currently
displayed. To hide any group of buttons, click to remove the check mark and then
click Close to return to the main CHEMCAD window.
Resizing and Moving Items

Now that you have determined which panes and toolbar button groups to display,
you can further customize your CHEMCAD window to determine exactly where
each of these items will appear.
Resizing a Pane
The simplest way to alter the appearance of a pane is to resize it. You can make the
CHEMCAD Explorer and Palette panes wider or narrower, or make the Messages
pane shorter or taller, by moving the inside edge, or wall, of the pane toward or
away from the edge of the main window.
To resize a pane, start by positioning your mouse cursor at the inside wall of the
pane—that is, the right edge of the CHEMCAD Explorer pane, the left edge of the
Palette pane, or the top edge of the Messages pane. When the cursor is in the correct
position for resizing, the normal pointer will be replaced with a two‐headed arrow
as shown in Figure 3‐10.

Figure 3-10: The two-headed arrow cursor used for resizing panes
When you see the two‐headed arrow, click and drag in the direction you want to
move the pane wall. A thick gray line shows a preview of the new pane size; when
you release the mouse button, the resized pane appears.
Moving a Pane
In addition to resizing, you can also move any of the panes in the CHEMCAD
window, either to a different edge of the screen or to the middle of the screen. You
can also move groups of buttons from their default positions on the toolbar.
Initially, all of the panes and button groups are docked, meaning that they are
“snapped into” an edge of the screen or the toolbar area. When you undock an item,
you can put it in the location of your choosing, away from the screen edge.
To undock a pane, click and drag the pane’s title bar, that is, the blue bar at the
top of the pane that shows the pane name. To undock a button group, you’ll need to
click and drag the row of four dots running along the left edge of the leftmost button
in the group.
Note: In the case of the Messages pane, the title bar runs along the left edge of the
pane in its default docking position.
If you drag the pane or button group into the workspace area, you’ll see a gray
box representing the position the item will occupy when you release the mouse
button. If you don’t like the new position, you can click the item’s title bar and drag
it elsewhere, including its original position.
You can also dock a pane to a different edge of the screen, or move button
groups around within the toolbar area, instead of undocking these items.
Pinning and Unpinning Panes

In addition to moving and resizing the various panes, there’s another way that you
can customize your CHEMCAD screen: pinning and unpinning the CHEMCAD
Explorer and Palette panes.
These two panes can take up a fair amount of horizontal screen space, and
making them very narrow isn’t an ideal way to work. Pinning and unpinning
provide a way to view full‐width CHEMCAD Explorer and Palette panes when you
need these tools, while also freeing up space when you aren’t using them.
Whenever either of these panes is docked at an edge of the screen, it is in one of
two states:
• Pinned, meaning that the pane is always visible
• Unpinned, meaning that the pane is mostly hidden from view, and appears only
on demand
By default, all CHEMCAD panes are initially pinned in place. You can choose to
unpin a pane if you prefer to have some extra space on the screen. To unpin a pane,
find the tiny pushpin icon in the pane’s title bar, next to the X icon that enables you
to close the pane. If the pane is stationary, you’ll see that the pin is upright with its
point down.

Figure 3-11: The icon indicating a pinned, or stationary, pane
If you click the pin icon, the pane suddenly disappears from view—but it isn’t
gone. Instead, a small gray tab bearing the name of the palette appears at the edge of
the screen where the pane is docked. To see the pane reappear, you only have to roll
your mouse over that tab. When the pane appears, you’ll notice that the pushpin
icon is now pointed to the side. Use the tools on the CHEMCAD Explorer or Palette
normally; then, when you no longer need the pane, just move the mouse pointer
elsewhere. The pane will automatically hide itself until the next time you roll the
mouse over the tab.

Figure 3-12: An unpinned pane in use; note the sideways pin icon
To re‐pin an unpinned pane, point to the tab to make the pane appear and then
click the pin icon. The pin turns so that it is once again upright, and the pane is once
again a permanent fixture on the CHEMCAD screen.
Flowsheet Drawing Tools

CHEMCAD offers several sets of tools for drawing flowsheets. Each of these is
located on its own discrete group within the main toolbar.
To turn any of these toolbar groups on or off, select View > Toolbars to bring up
the Customize Toolbars dialog box. Use the check boxes in the Toolbars list to choose
which toolbars are visible.
The Flowsheet toolbar

The Flowsheet toolbar provides easy access to features that help with alignment of
flowsheet objects. With a single click, you can turn these tools on or off.

Figure 3-13: The Flowsheet toolbar (Grid, Snap to Grid, Snap to Center)
You can turn on a workspace grid to use as a guide while creating your
flowsheet. Select View > Grid Visible to toggle this feature on or off, or use the Grid
toolbar button.
The option called Snap to Grid can help with alignment of objects on the
flowsheet. When this option is turned on, items that you move on the workspace will
align themselves with the nearest vertical and horizontal grid lines. Again, use the
View menu to access this option, or click the Snap to Grid button on the toolbar to
toggle the option on or off.
Selecting View > Change Grid Size brings up the Grid dialog box, which enables
you to customize the look and spacing of the grid lines when the grid is turned on.
Finally, the Snap to Center feature helps you to neatly line up flowsheet
elements relative to one another. When this option is turned on, items that you move
around on the workspace will show when they are centrally aligned with nearby
objects, as indicated by a blue dotted line.

Figure 3-14: The Snap to Center feature in action, showing when objects are centrally aligned
The Arrange toolbar

The Arrange tools enable you to make UnitOps and other flowsheet objects look just
the way you want. Using these buttons, you can rotate any object 90 degrees left or
right, flip any object on its vertical or horizontal axis, and determine which of two
overlapping objects appears on top of the other.

Figure 3-15: The Arrange toolbar: (Rotate left, Rotate right, Flip horizontal, Flip vertical, Bring
to front, Send to back)
The Lock toolbar

The Lock toolbar offers two buttons: one for locking flowsheet elements and one for
unlocking them. Objects cannot be moved around the flowsheet while they are in a
locked state. You can lock any or all items on a flowsheet with a single click, and
unlock them just as easily.

Figure 3-16: The Lock toolbar (Lock Flowsheet Elements, Unlock Flowsheet Elements)
To lock a specific object in place, select that object (stream, UnitOp, text box,
drawn object) and then click the Lock Flowsheet Elements button. Now, when you
click the locked object, you’ll see small yellow lock icons instead of the usual green
sizing handles. To unlock the object, simply select it and click Unlock Flowsheet
Elements.

Figure 3-17: A heat exchanger as it appears when locked (left), and when unlocked (right)
You can change the lock status of objects individually, or select a block of items
on a flowsheet and change the all with one click of the lock or unlock button.
To lock or unlock the entire flowsheet, simply click into a blank area of the
workspace to ensure that nothing is currently selected, then click the desired locking
button. This approach affects all items currently on the flowsheet; if you add more
items, they will be unlocked at first by default.
The Draw toolbar

The Draw tools in CHEMCAD enable you to add lines, basic shapes, and text boxes
to your simulations.

Figure 3-18: The Draw toolbar (Line, Arrow line, Polygon, Ellipse, Rectangle, RoundRect,
TextBox)
The TextBox Tool

To place text on a flowsheet, click the TextBox button. Then move the cursor to the
desired location on the flowsheet and click the mouse. When you see “Insert text
here,” begin typing your text. When you finish, click anywhere in the workspace to
turn off the TextBox tool. To add another text block, simply click the TextBox button
again.
You can now click and drag your new block of text around the workspace, as
needed. You can also select Format > Font (or right‐click the text block and select
Text) to access standard text formatting tools such as font style, size, and color.
If you have formatted a block of text and need to add a similar text block, you
can copy the existing block (using the Copy and Paste commands) and then edit the
text in the copy. To change the text attributes for several existing text boxes at once,
simply select them all (hold down [SHIFT] while you click each one in turn), then
select Format > Font and choose the desired text attributes. When you click OK, all
of the selected items will display with matching text formatting.
Simple Drawing Tools: Line, Arrow Line, Ellipse, Rectangle, RoundRect

You can draw various shapes as needed on a flowsheet. The simplest of these shapes
to draw are rectangles, ellipses, and lines.
To add any of these shapes to a flowsheet, simply click the corresponding toolbar
button. Then, click and drag in the workspace to draw the shape, releasing the
mouse button when you have achieved the desired size and shape.
Note that to make a perfect square or circle, you can hold down the [SHIFT] key
as you draw with the Rectangle or Ellipse tool, respectively. This also works for the
RoundRect tool, to make a rounded square.
After you have drawn a shape on the workspace, the drawing tool is turned off,
and the mouse pointer reverts to a selection arrow. To draw another shape, simply
click the appropriate toolbar button again.
To make a shape exactly like the first one you drew, click that shape to select it,
then right‐click and use the Copy and Paste commands to place a duplicate on the
flowsheet.
The Polygon Tool

In addition to these symmetrical shapes, you can also create more complex, irregular
shapes using the Polygon tool.
To draw an irregular closed polygon, click the Polygon button and then move
your cursor to the workspace. Click where you want to start drawing, and then click
a second time to create the first side of your polygon. After the second click, you’ll
begin to see the open area being created. Continue moving the cursor and clicking
until you are ready to place your last point, and then double‐click to complete the
shape and turn off the Polygon tool.
Note that you can hold down the [SHIFT] key while using the Polygon tool to
create a right triangle.
The Align toolbar

Tools for controlling the relative placement of flowsheet items are located on the
Align toolbar. Using these buttons, you can group and ungroup items, align them in
any direction, and distribute a set of selected items evenly within a given space.

Figure 3-19: The Align toolbar (Group, Ungroup, Align Left, Align Top, Align Bottom, Align
Right, Align Middle, Align Center, Space Across, Space Down)
To see these tools in action, imagine that you’ve started a flowsheet by placing
three Feed arrows on the workspace, somewhat randomly. You can select them all
and click Align Left to line them up precisely. Then select them again and click
Space Down to distribute them evenly within the vertical space.

Figure 3-20: Feed arrows (left to right) randomly placed, left-aligned, and evenly distributed
Now that the arrows are arranged the way you want, you can select them one
more time and click Group; this will ensure that they remain in the same position
relative to one another if they are ever moved.
Grouped objects will appear highlighted all together if you click on any object in
the group. To separate grouped objects, simply click anywhere on the group to
highlight it and then click Ungroup.
Other Useful Interface Hints

The following are helpful items that can help to make your CHEMCAD experience
easier and more efficient.
Undo and Redo

As with most Windows‐based programs, CHEMCAD allows you to “back out” of
actions you have just taken while working with a file. You can use the Undo
command to reverse the last change you made; simply select Edit > Undo, or use the
key combination [CTRL‐Z].
You can use the Undo command to retract up to the last 99 actions that you
performed since the last time you opened the current simulation file.
Flowsheet Quickview
The Flowsheet Quickview feature is turned on by default when you install
CHEMCAD. This handy tool enables you to see a quick data ‘snapshot’ for any
stream or UnitOp on a flowsheet, without even clicking the mouse.
To use this feature, simply hover the mouse over any part of a stream line or
UnitOp symbol. This brings up a pop‐up window with relevant data for that
particular stream or UnitOp.

Figure 3-21: Quickview pop-up windows for a distillation column (left) and a product stream
By default, the Quickview window for streams includes temperature and
pressure, stream enthalpy, mole vapor fraction, and overall flow rate, plus
composition flow rates. You can customize the stream information displayed in the
Quickview window using property sets, which are discussed in detail in Chapter 8,
Output and Reports.
For UnitOps, Quickview displays key parameters about the equipment, and in
some cases about the streams entering and exiting the equipment, depending on the
UnitOp type.
To turn off the Quickview feature, select View > Flowsheet Settings > Flowsheet
Quickview, or simply click the Flowsheet Quickview button on the toolbar.

Figure 3-22: The Flowsheet Quickview button
Adjusting Your View of the Workspace

The View > Zoom Options menu offers a whole series of options for moving and
resizing your view of the CHEMCAD workspace.
• Select In to view the workspace from closer in, or Out to view from farther away.
• Select either In at a Point or Out at a Point, and then click a point on the
workspace, to zoom in or out with that point as a focus.
• Select Zoom Rectangle, and then click and drag on the workspace, to designate a
specific area that you want to view.
• Select Zoom Percentage to choose a specific display size for the workspace.
• Select Zoom to Fit to view at the largest size that still permits all of the existing
flowsheet elements to remain in the visible workspace.
If your computer mouse is equipped with a scroll wheel between the left and
right mouse buttons, you can zoom in and out on the CHEMCAD workspace with a
touch of your finger. To zoom in, roll the wheel up—that is, push your fingertip
away, toward the top edge of the mouse. To zoom out, roll the wheel down toward
the bottom of your mouse, pulling your fingertip toward your palm. When you
zoom in and out this way, the focal point for the zoom is the location of the mouse
pointer.
You can also click and hold the mouse wheel to pan across the workspace. If
your mouse is not equipped with a scroll wheel, the Auto Pan toolbar button enables
you to execute a single pan motion. To pan again, simply click the button again.
Resetting the User Interface

If at any time you want to return the CHEMCAD interface to its original
configuration, with the toolbars and all of the panes back to the positions they had
when you first installed the program, you can do that with a single menu command.
To perform this reset, first save and close any simulation file you may have open.
Then simply select View > Reset User Interface. You will see a message asking you
to confirm that you want to proceed; click Yes to reset the interface.
Changing the Canvas Size

Flowsheets can range greatly in size and complexity, from very simple and compact
layouts to simulations involving thousands of UnitOps and streams.
For this reason, CHEMCAD enables you to adjust the “canvas” of the workspace
to a larger or smaller overall size if needed. Select View > Flowsheet Settings > Size
to view and select canvas size options. The default size for new simulations is
Medium.
Chapter 4
Working with Simulation Files
All of the work that you do with CHEMCAD is stored in simulation files. Each
discrete simulation is packaged into a single file that is portable and easy to handle.
All the details of the simulation—from UnitOp specifications to stream composition
to thermodynamics—are included in this file. This chapter describes the various
ways that you can access and manage CHEMCAD simulation files.
About CHEMCAD Simulation Files

Simulations created in CHEMCAD 7 use the file extension .CC7, which distinguishes
them from other files on your computer, including simulation files created using
earlier versions of CHEMCAD. A .CC7 simulation file is as easy to work with,
transport, and share as an MS Word document or an Excel spreadsheet.

Figure 4-01: CHEMCAD 7 files in the My Simulations directory
User Components in CHEMCAD

CHEMCAD simulations are also self‐contained with respect to the data required to
run them. Custom components that you create can be stored in a common database
so that you can use them in many different simulations. User components are also
stored within the simulations that use them, so that those components remain
available when simulation files are moved among various directories, drives,
devices, or networks.
Each time you open a simulation, CHEMCAD compares any user components in
the simulation with the copies of those same components in the database. If the two
copies do not match, you will be offered a choice: you can keep using the local copy
stored in the simulation, or use the updated copy from the database.
Your installation of CHEMCAD can have multiple user databases, and even
share them on networks with other users. To learn more about user components and
best practices for managing and securing user component databases, see Chapter 10,
Customizing CHEMCAD.
Example Files
Especially if you’re new to CHEMCAD, it’s a good idea to open and practice
working with some example files before creating your own simulations. For this
purpose, we’ve created numerous examples of simulations for typical chemical
processes. You can open, view, and edit any example file, and even save a copy in
another location to jump‐start a simulation of your own.
The CHEMCAD example files are automatically copied to your computer with a
complete CHEMCAD installation. The examples are organized by process type and
located in the \My Documents\My Simulations\Examples directory.
Opening an Existing Simulation

Select File > Open to bring up the Open dialog box. Navigate to the folder where the
simulation is located, select the appropriate .CC7 file, and click Open.
Note: An alternative method for opening a simulation file is simply to drag and drop
the simulation’s filename from a Windows Explorer window onto the CHEMCAD
workspace.
If you use CHEMCAD on a network and share files with other users, it’s possible
that you could try to open a simulation that is already open for editing by another
user. If you should attempt to open a simulation that is unavailable for editing, a
message box will appear. You can choose to save the simulation with a new name
and/or location, open a read‐only copy of the simulation, or cancel the open
operation.

Figure 4-02: Notification that a simulation is already in use
If you should have trouble locating a particular simulation, you can search your
hard drive or network for all files with a .CC7 file extension.
Creating a New Simulation

When you first open CHEMCAD, you’ll see a blank simulation window and
[Untitled] in the title bar.
You can begin building your simulation right away, but it’s recommended that
you save and name the simulation before you proceed very far. The longer you wait
to save the simulation, the more you risk losing your work if an unforeseen
computer or network problem should occur.
If you already have a simulation file open and want to start a new simulation,
first save your work if applicable. Then select File > New or click the New toolbar
button, to close the current file and bring up a new blank simulation screen. Note
that if you have unsaved changes in your existing file, CHEMCAD will ask you to
save or discard your changes before opening the new simulation.
Saving a Simulation
To save all changes in a simulation that you have already named, select File > Save
or click the Save button on the toolbar. You can also press [CTRL + S] on the
keyboard to save the file.
Note: In some cases, such as the built‐in CHEMCAD example files, existing files may
be set as read‐only to prevent accidental overwriting. You can save a copy of a read‐
only file using a different file name and/or file location.
To save a new simulation that you haven’t yet named, select File > Save As. The
Save As dialog box appears, with CHEMCAD 7 (*.cc7) as the default file type. Leave
the file type as it is, give the file a unique name, and if necessary navigate to a new
file location. Click Save to close the dialog box and return to the saved simulation.


Figure 4-03: Giving a new simulation a unique name
Note: Any changes you make to a simulation are not saved until you use the Save or
Save As command. This enables you to choose which changes to save or discard.
Saving and storing all of your simulations in the same main directory helps
prevent the lost time and frustration that can result when files are scattered in
different locations. It is recommended that you store your simulations in the My
Simulations directory, which is created automatically within My Documents when
you install CHEMCAD.
Saving Different Cases for the Same Simulation

In certain situations, you may need to create a group of simulations that are nearly
identical to one another; early versions of CHEMCAD referred to such groups of
similar simulations as cases. In today’s CHEMCAD, each simulation is a free‐
standing file, but you can still easily “clone” simulations and make minor changes
for comparison cases.
To do this, simply create a simulation, save it, and then select File > Save As to
rename the next case. Make the needed changes for that case, save it, and continue in
that vein to create as many clones of your original simulation as needed, with
whatever differences you require.
E-mailing a Simulation
Sending a simulation file via e‐mail is quick and easy. You can either send a
simulation from within the CHEMCAD screen or attach the simulation file from
within an e‐mail program.
Sending from Within CHEMCAD

If you are working on a computer that has a default e‐mail client program set up,
you can e‐mail a simulation without ever leaving the CHEMCAD window.
Before you attempt to send, be sure to save any changes to the simulation. Then
select File > E‐mail Simulation from the main CHEMCAD menu. Your e‐mail
program will create a new message with the subject line “CHEMCAD Simulation
[file name],” and the current simulation included as an attachment.

Figure 4-04: E-mailing directly from the CHEMCAD window
You can now enter your recipient information and add any message text, then
send the message. It’s a good idea to check the attachment information to see the size
of the simulation file, as these files can in some cases be quite large.
Attaching to an E-mail
You can also e‐mail any simulation that is stored on a local hard drive or network
without opening CHEMCAD. This comes in handy if you are working on a
computer or other device where you do not have access to a local e‐mail program, or
one where CHEMCAD is not currently installed.
To do this, simply create a new message, using your web mail or other e‐mail
account. Then use the e‐mail program’s command for attaching a file. Navigate to
the directory where the simulation is located, select the appropriate .CC7 file, and
add the file as an attachment before sending.

Figure 4-05: Adding a .CC7 file as an attachment in MS Outlook
Working with CHEMCAD Files from Previous Versions

You can use CHEMCAD 7 to open simulations that were originally created with
CHEMCAD 6. When you do this, CHEMCAD creates a copy of the original
simulation, and makes that copy compatible with all CHEMCAD 7 functionality. The
flowsheet and simulation data in the copy are not altered in any way, and the
original file is left intact.
To update an existing CHEMCAD 6 simulation to CHEMCAD 7 format, select
File > Open, navigate to the correct directory, select the simulation, and click Open.
The Update Simulation Format dialog box appears, informing you that you need to
save a new copy of the simulation.

Figure 4-06: Converting a CHEMCAD 6 file to the .CC7 format
Note: By default, an imported simulation will use the standard CHEMCAD 7 UnitOp
symbols in place of those used in CHEMCAD 6. If you leave this setting as it is, all
standard CHEMCAD 6 UnitOp symbols will be mapped to the corresponding
CHEMCAD 7 symbols, in the default Grayscale color scheme. Any custom symbols
will be recreated on the new file’s flowsheet. If you prefer to see CHEMAD 6‐style
UnitOp symbols, change the selection to Do not use CHEMCAD 7 UnitOp symbols
before proceeding.
Click Save to bring up the Save As dialog box, where you can either keep or
change the file’s name and select a location for the new CHEMCAD 7 copy. Click
Save to create and open the new file.
To import a simulation file that was created with CHEMCAD 5, you must first
open and save that file using CHEMCAD 6, and then bring the file into CHEMCAD
7 using the method described here.

Chapter 5
Building and Using a Basic Simulation
The types of simulations you can create using CHEMCAD are many and varied, but
the basic procedure for creating a simulation can be broken down into the following
common steps:
1. Start a new simulation.
2. Specify engineering units for the simulation.
3. Select chemical components for the process.
4. Select K‐value and enthalpy options for the process.
5. Draw the flowsheet with appropriate streams and unit operations.
6. Define the feed streams used in the process.
7. Enter specifications for the unit operations.
9. Review the results of the simulation.
Starting a New Simulation

Launch CHEMCAD and then select File > Save As. In the Save As dialog box,
specify a name and location for the simulation file.
When you first install CHEMCAD, the default location for saving new
simulations is a folder called My Simulations, located within your computer’s My
Documents folder. You can save your new simulation to that folder, or to any
accessible directory on your computer or network. As you’ll notice in the Save As
dialog box, the file extension for CHEMCAD simulation files is .CC7.
Specifying Engineering Units

To specify engineering units for this simulation, select Format > Engineering Units.
This brings up the Engineering Unit Selection dialog box, where you can select the
units to be used for everything from time and temperature to surface tension. The
majority of the options in this dialog box are located on the Units selection tab, but
you can click a second tab called Options and references to see more items.
The buttons along the bottom of the Units selection tab enable you to set all of
the units to English, common SI, formal SI, or metric. If your desired units do not fit
neatly into one of these categories, you can choose the closest one and then manually
select different units for any items you like.
If you do find yourself customizing your list of units, you can save your
selections as a set, or profile, that you can easily apply to future simulations. To do
this, first set all of the units the way you want them, then type a name for this profile
and click the Save Profile button.
You may not notice anything happening when you click Save Profile, but you
can verify that your new profile has been saved by clicking the Load Profile button.
This is the button that you can use to apply your custom units profile to future
simulations with a single click. You’ll see a Select Item screen, which shows the
name you gave the profile. Simply click the profile name and then click OK to load
your custom units profile.
Back on the Engineering Unit Selection dialog box, click OK to apply your
engineering unit selections and continue creating your simulation.
Selecting Chemical Components

You can select chemical components for your simulation at any point while creating
the flowsheet, or you can wait until you’ve drawn the entire flowsheet before adding
components. Before you can run the simulation, you will need to list every
component involved in your chemical process so that CHEMCAD can work with
those components’ properties.
These chemical components are pulled from CHEMCAD’s component database, a
master list of thousands of chemicals with their associated properties. When you’re
ready to list components for your simulation, select Thermophysical > Select
Components to open the Select Components dialog box. Note that you can also open
this dialog box by clicking the Select components button on the toolbar.

Figure 5-01: The Select components button

Figure 5-02: The Select Components dialog box
The Available Components column lists the contents of the CHEMCAD
component database, while the Selected Components column lists the components
currently included in this simulation. For a new simulation, the Selected
Components list is empty at first.
Every chemical that will be part of the process, whether it’s a feed stream,
product, or utility, must be listed on this simulation’s component list.
Finding a Component
Because of the large number of components in the CHEMCAD component database,
scrolling up and down the list of available components can be time‐consuming. To
find a specific component quickly, use the Search field at the bottom of the Select
Components dialog box.
Type the name of the chemical you want to find in the Search field. With each
letter that you type, CHEMCAD suggests possible matches in the Available
Components list. In the following example, typing the letters wa in the Search field
has highlighted the Water component.

Figure 5-03: Using the Search field to locate the Water component
Note that in some situations, the first result may not be the one you want. For
example, typing ethane in the Search field brings up the Methane component at
first. To see the next match for your text, click Next; continue clicking this button as
needed until you find the desired component.
The Search field accepts both text and numeric entries. By default, CHEMCAD
will search for your entry among all chemical names, chemical formulas, and
CHEMCAD database IDs; if you like, you can also search by CAS number. To turn
any of these search options on or off, click the Options button below the Search field.
This brings up the Search Options dialog box, where you can specify which data to
include in your component searches.

Figure 5-04: Selecting which data to include in component searches
Note: You can add your own custom components to the CHEMCAD component
database. For more details about this feature, see Chapter 10, Data Interfaces.
Adding a Component
Once you’ve located the component you want in the Available Components list,
simply double‐click the component to add it to the Selected Components list for your
simulation.
You can also select multiple components in the Available Components list and
then click the right arrow button, located between the two columns, to add all of the
selected components to your simulation. To select multiple components, use
Windows’ standard selection methods of holding down [SHIFT] to select contiguous
items or holding down [CTRL] to select non‐contiguous items.

Figure 5-05: Adding multiple components using the right arrow button
If you would like to duplicate the component list from an existing simulation,
click Copy From Another Simulation. In the resulting Open dialog box, navigate to
the desired simulation, select that simulation, and click Open. The Selected
Components list is now populated with the components used in the simulation you
selected; you can add or delete items to customize the list.
Changing the Order of Selected Components

When your Selected Components list for a simulation is particularly long, you may
find it helpful to place certain components at either the top or the bottom of the list.
You can add components in any order, and then move them around in the list as
needed.
To move a component to a new position in the Selected Components list, click
the component to select it and then:
• Click Top to move it to the first position on the list.
• Click Up to move it up one position.
• Click Down to move it down one position.
• Click Bottom to move it to the last position on the list.
Removing Items from the Selected Components List

To remove a single component from the Selected Components list, click the
component to select it and then click Delete in the bottom right area of the Select
To remove all components from the Selected Components list and begin again,
click Clear, just to the right of Delete. If you have changed your mind about adding
components at this time, you can simply click Cancel to back out of component
selection.
Selecting K-value and Enthalpy Options

The first time you complete the Component Selection dialog box, you’ll be taken to
the Thermodynamics Wizard dialog box. At this point, you can either click Cancel to
skip the wizard and enter thermodynamics manually, or enter parameters in the
dialog box and click OK to see which methods the wizard suggests.
Using the Thermodynamics Wizard

Proper selection of thermodynamics is generally the most important step in a
process simulation. A poor thermodynamics selection may lead to unrealistic
simulation results.
The Thermodynamics Wizard makes general suggestions, based on your
component list and the specified ranges for temperature and pressure.
Selecting Components to Ignore

In the upper portion of the wizard screen, use the drop‐down boxes to indicate any
components that the Thermodynamics Wizard should not consider. This may affect
the results for model suggestion. For example, if you are using water as a coolant
and your other components are alkanes, the Thermodynamics Wizard will choose
UNIFAC. If you specify that water should be ignored, the wizard will ignore the
water and select SRK.
Specifying Process Conditions

In the lower portion of the wizard screen, specify the approximate temperature and
pressure ranges for this process. Entering accurate information in these fields will
help the Thermodynamics Wizard return a more useful recommendation.
You can also specify a BIP data threshold—a minimum percentage of possible
binary interaction parameters (BIPs) which must be present in a BIP activity
coefficient model (NRTL, Wilson, etc.). Without BIPs, activity coefficient models
simplify to Raoult’s law.
How the Thermodynamics Wizard Makes Suggestions

CHEMCAD’s Thermodynamics Wizard follows a logic tree to choose a model. The
logic tree assumes that all your components are mixed in a vessel, with conditions
falling into the specified temperature and pressure ranges.
• If all components are hydrocarbons, the wizard will likely suggest an
equation of state.
• If water is present, the wizard will likely select an activity coefficient method.
• If water and hydrocarbons are present, the wizard will likely select UNIFAC.
• If water and strong electrolytes (HCl, NaOH, etc.) are detected, the wizard
will suggest electrolyte models.
Temperature and pressure range will affect the selection of model. If pressure is
high, CHEMCAD is more likely to suggest an equation of state. If pressure is
atmospheric and temperature is below the normal boiling point of all components,
CHEMCAD may choose a liquid activity model or ideal vapor pressure.
Should the Thermodynamics Wizard be trusted to make design decisions?

Use the wizard as a starting point for your decision. Proper selection of
thermodynamics is the engineer’s responsibility. Your simulation may call for the
use of a different thermodynamic model than what the Thermodynamics Wizard
suggests.
Manually Selecting Thermodynamics Settings

When you complete the Thermodynamics Wizard (or simply click OK to accept the
default entries), you’ll see a pop‐up message displaying the selected K‐value and
enthalpy models for your simulation. Click OK again to bring up the
Thermodynamic Settings dialog, which enables you to set up thermodynamics for
your simulation manually.
If you’re happy with the wizard’s selections, or you would prefer to address
these settings later, you can click OK to close the dialog and return to the main
CHEMCAD workspace.
To return to the Thermodynamic Settings dialog at any time, follow these steps:
1. Select Thermophysical > Thermodynamic Settings, or click the button by the
same name on the toolbar.

Figure 5-06: The Thermodynamic Settings button on the toolbar
2. This opens the Thermodynamic Settings dialog box. Start by determining,
based on your process knowledge, whether your system has two liquid
phases or a single liquid phase. In the Global K‐value Model field, select a
method that can calculate the phase behavior relevant to your system.
3. Based on the specific circumstances of your process, make any needed
alterations to the options displayed on the K‐value Models tab. Note that the
options appropriate to your selected K‐value method are displayed in black,
while irrelevant options are displayed in gray.
Note: When you change the Global K‐value Model selection, CHEMCAD
may automatically update the Global Enthalpy Model setting as
appropriate. If this happens, you will see a message on the K‐value Models
tab. You can change the selected enthalpy model by making a new selection
in the Enthalpy Models tab.
4. Click the Enthalpy Models tab, select the most appropriate model in the
Global Enthalpy Model field, and make any other changes to the options on
this tab as needed for your process.
5. Click the Transport Properties tab and verify that the settings there are
appropriate for this simulation. Change any settings as needed and then click
OK to close the Thermodynamic Settings dialog box.
6. If you’ve made any changes, a message box appears: All streams should be
reinitialized. Proceed with reinitialization? Click Yes to reinitialize all streams
now, or No if you’d prefer to wait and reinitialize the streams later.
Drawing the Flowsheet

To create the flowsheet for your simulation, you’ll need to add the appropriate unit
operation icons to your workspace and connect those UnitOps to one another with
streams. This connected group of streams and UnitOps forms the basis for the
simulation.
Adding UnitOps
Start by adding UnitOp symbols for the equipment that will be part of your
simulation. The tools for adding UnitOps to a flowsheet are located in the Palette
pane, which by default displays on the right margin of the CHEMCAD window.
This pane offers specialized palettes for UnitOp categories such as Heat
Exchangers and Reactors, but the default palette view is All UnitOps, which displays
all of the available UnitOp icons at once.
Note: If you do not at first see the Palette pane, it may have been turned off. To
restore this pane, select View > Palette from the main menu. If the pane is turned
on but you only see the word Palette sideways in the upper right corner of the
screen, the pane is unpinned; see Chapter 3, The CHEMCAD Interface, for
information about pinning and unpinning panes.
To place a UnitOp icon on your flowsheet, follow these steps:
1. On the All UnitOps palette, find the appropriate UnitOp symbol for the
equipment you want to represent. If you are unsure about which UnitOp best
fits your purposes, you can see a brief pop‐up description of any palette item
by hovering your mouse pointer over its symbol.
2. Click the symbol and drag it onto the workspace where you want to place the
UnitOp. When you release the mouse button, the UnitOp symbol appears
where you clicked.
Using Alternative UnitOp Symbols

Most CHEMCAD UnitOps have alternative symbols that you can use to represent
equipment on a flowsheet. You can use those symbols on a case‐by‐case basis, or
change a UnitOp’s default symbol to customize your palette.
Note: Items that are already in place on the flowsheet will not be affected when
you select a new default symbol for a UnitOp.
To view the symbols available for a given UnitOp, right‐click the current symbol
on the palette. A subpalette will pop up, displaying all available symbols.

Figure 5-07: Viewing the subpalette for the Divider UnitOp
From a subpalette, you can drag any symbol onto the flowsheet, just like the
symbols on the main palette. When you do this, the selected symbol appears on the
flowsheet and the subpalette automatically closes.
To change the default symbol for a UnitOp, first right‐click to open the
subpalette, then hold down the [CTRL] key and click the symbol you want to use.
After you do this, the symbol you selected appears on the main palette. You can
change the default icon for a UnitOp as often as you like.
Manipulating UnitOp Icons

After drawing a UnitOp symbol on a flowsheet, you can move, duplicate, resize, flip,
rotate, or delete the symbol as needed.
1. Click the UnitOp symbol so that you see its sizing handles (green boxes at
each side and at each corner). If you click a UnitOp and no handles appear,
try zooming in for a closer view.
2. Manipulate the UnitOp icon as needed:
• To move a UnitOp, click the center of the symbol and drag it to a new
location.
• To duplicate a UnitOp, right‐click its symbol and select Copy. Then right‐
click anywhere on the workspace and select Paste.
• To resize a UnitOp symbol, click any sizing handle and drag inward or
outward to achieve the desired size. It is recommended that you always
use the corner handles for resizing, as this will maintain the symbol’s
original shape.
• To flip a UnitOp symbol, right‐click it and then select either Flip
Horizontal or Flip Vertical.
• To rotate a UnitOp symbol 90 degrees, right‐click it and then select either
Rotate Clockwise or Rotate CounterCW.
• To delete a UnitOp, right‐click its symbol and select Delete, or simply
press the [DELETE] key on your keyboard.
UnitOp IDs
When you place UnitOps on a flowsheet, CHEMCAD assigns each one an ID
number that is unique within the simulation. The UnitOp number is a vital identifier
for the unit, and is used in various reports and charts as you work with the
simulation.
The UnitOp ID is displayed in an oval, easily distinguishable from the
rectangular boxes used to display Stream IDs.

Figure 5-08: A UnitOp symbol with its ID oval
The default position of a UnitOp ID is just above and to the left of the unit’s
flowsheet symbol. If you subsequently move the UnitOp symbol, its ID remains in
the same relative position.
In some situations, you may want to move a UnitOp ID from its default location.
To do this, click the UnitOp to highlight it, then move your mouse cursor over the
UnitOp ID oval. When you see the cursor change to a curved hand shape, click and
drag the ID oval to the desired location.

Figure 5-09: The hand cursor for moving a UnitOp ID (left), an ID being moved to the opposite
side of the UnitOp symbol, and the ID oval in its new location
UnitOp ID Ranges
When you place UnitOps on a flowsheet, CHEMCAD assigns each one a UnitOp ID
number that is unique within the simulation. The UnitOp ID number is an important
identifier for the unit, and is used in various reports and charts as you work with the
simulation. By default, your UnitOps will be numbered, starting at 1, in the order in
which you create them; all types of equipment share the same pool of ID numbers.
If you want to group your UnitOps numerically by equipment type, you can use
the Starting IDs feature to accomplish this.
Select Format > Starting IDs, which brings up the Stream and UnitOp Starting
IDs dialog box. Here you’ll see each type of UnitOp available in CHEMCAD, each
with a default setting of 1. This means that any new UnitOp will be assigned an ID
from the same number pool—the next number (1 or greater) that has not been used
yet in this simulation.
To set up separate ranges of numbers for different equipment types, you can edit
the values in the Stream and UnitOp Starting IDs screen. For example, you could set
the Heat Exchanger value to 200, the Pump value to 300, the Pipe value to 400, and
so on, using any starting values that are meaningful to you. Any UnitOp type you
don’t assign a starting value will pull ID numbers from the pool starting with 1,
skipping any numbers that are already assigned.
UnitOp Names
In addition to the assigned ID, you can give a UnitOp a name, using up to 11
alphanumeric characters. This name appears in the UnitOps area of the CHEMCAD
Explorer pane, on certain reports, and optionally on the flowsheet with the UnitOp
ID.
To add a UnitOp name, right‐click the UnitOp on the flowsheet and select Edit
Name; type the name in the resulting dialog box and click OK.
By default, a newly added UnitOp name will appear beneath the number in the
in the UnitOp ID box. To hide a single UnitOp’s name, right‐click the UnitOp and
clear the check mark next to Show Name; simply check this menu item again to
make the UnitOp name visible again.
To view or hide all UnitOp names on the flowsheet with a single command,
select View > Flowsheet Settings and choose either Show All UnitOp Names or
Hide All UnitOp Names.
Feed and Product Arrows

The first two items at the top of every built‐in palette in CHEMCAD are the Feed
and Product arrows. You will need to place Feed and Product icons on the flowsheet
to represent the starting and ending points of feed and product streams,
respectively.
• The Feed icon must be placed at the start of any feed stream, i.e., any stream not
originating in a flowsheet UnitOp.
• The Product icon must be placed at the end of any product stream, i.e., any
stream not terminating in a flowsheet UnitOp.
For the color scheme called System Color, the Feed icons are red and the Product
icons are blue.
Drawing and Connecting Streams

Before you can add a stream to a flowsheet, you must already have drawn the
UnitOps that the stream will connect. Follow these steps to add a stream:
1. Decide which outlet and inlet ports you will use to connect the two UnitOps
on the flowsheet. Each UnitOp icon displays its ports as dots: red for outlets
and blue for inlets.
2. Move the cursor to the red outlet port you’ve chosen, until you see the hand
cursor appear.

3. Click and drag toward the desired inlet on the downstream UnitOp. When
you see the cursor change to an anchor shape, and the inlet port outlined in
red, release the mouse button.

4. The stream will appear between the objects you have connected.
Note: You can also click and release at the outlet port, move the mouse
pointer wherever you like, and then click and release again when you reach
the desired inlet port. There is no need to hold the mouse button down the
entire time.
Choosing a Stream Route

When you draw a stream using the basic click‐and‐drag method described above,
CHEMCAD chooses a path for the stream. In some situations, you may want to
choose a deliberate route for your stream.
To do this, click the mouse as you move from outlet to inlet, wherever you want
the stream to make a turn. Each time you click, the stream freezes in place, and from
there you can make a 90° turn to either the left or the right. You can add as many
detours as you like to a stream before bringing it into a UnitOp inlet.
Rerouting a Stream
Even after you’ve completed your flowsheet and added detailed information about
your streams, you can still reroute a stream if needed. There are two ways to do this.
The first method is to move the existing stream around using its sizing handles.
When you click on a stream to select it, the stream line displays in green, and small
green sizing handles appear. Each stream turn will have a sizing box, as well as each
stream segment. You can click and drag any of these handles to move the adjacent
stream segment(s) to a new location.
If you click a corner sizing handle, you can move the two adjacent stream
segments in any direction; this often affects the position of other stream segments as
well. If you click a sizing handle in the middle of a stream segment, then you can
only move the segment left and right (for a vertical segment) or up and down (for a
horizontal segment).
The second method for rerouting a stream is to re‐draw it entirely. To do this,
click the stream to select it, then right‐click and select Reroute stream. The old
stream disappears, replaced by the beginning of a new stream originating at the
same outlet.
You can now click to create 90° turns, the same way you would with a new
stream, to route the stream exactly where you want it. After a stream is rerouted, it
retains all of the stream detail that you had previously entered.
Stream IDs
When you draw streams on your flowsheet, CHEMCAD assigns each one a stream
ID number that is unique within the simulation. The stream number is an important
identifier for the stream, and is used in various reports and charts as you work with
the simulation.
The stream ID is displayed in a rectangular box, easily distinguishable from the
ovals used to display UnitOp IDs.

Figure 5-10: A stream ID box
When you draw a stream, the ID box is positioned on the longest stream
segment. If you subsequently move the flowsheet objects that contain the stream’s
end points, or otherwise change the path of the stream, the stream ID box will
change its position accordingly.
In some situations, you may want to move a stream ID box from its default
location. To do this, click the stream to highlight it, then move your mouse cursor
over the stream ID box. When you see the cursor change to a curved hand shape,
click and drag the ID box to the desired location.

Figure 5-11: The hand cursor for moving a stream ID box (left) and a stream ID box being moved
If you have manually placed a stream ID box, you might later want to restore it
to its default location on the stream. To do this, simply right‐click the stream or the
ID box and select Reset ID Position. This returns the stream ID box to its automatic
placement on whichever stream segment is currently the longest.
Stream ID Ranges
By default, your streams will be numbered, starting at 1, in the order in which you
create them. If you want to create a series of streams with a separate range of ID
numbers from the rest of your simulation, you can use the Starting IDs feature to
accomplish this.
Select Format > Starting IDs, which brings up the Stream and UnitOp Starting
IDs dialog box. Then scroll down to the Stream option and click the adjacent number
column. Enter the number that will be the start of your separate stream ID pool, and
click OK. If you later need to draw more streams with ID numbers in the normal
range, you can return to this dialog box and reload the default setting.
For example, to draw a series of utility streams with ID numbers starting at 300,
you would set the stream starting ID option to 300 and draw the streams in question.
Those streams would be numbered 300, 301, 302, and so forth. After drawing all of
your utility streams, you would then set the Stream ID option back to 1, so that the
next new stream in the main flowsheet would be assigned the next available stream
ID from the regular pool of numbers. You can reset the stream option number as
many times as needed while you create and edit your simulation.
Stream Names
In addition to the assigned stream ID, you can give a stream a name, using up to 11
alphanumeric characters. This name appears in the Edit Stream dialog, in the
Streams area of the CHEMCAD Explorer pane, on certain reports, and optionally on
the flowsheet with the stream ID.
To add a stream name, you can open the Edit Streams dialog and type in the
Stream Name field. Another way to add a name is to right‐click the stream and
select Edit Name; type the name in the resulting dialog box and click OK.
By default, a newly added stream name will appear beneath the number in the in
the stream ID box. To hide a single stream’s name, right‐click the stream and clear
the check mark next to Show Name; simply check this menu item again to make the
stream name visible again.
To view or hide all stream names on the flowsheet with a single command, select
View > Flowsheet Settings and choose either Show All Stream Names or Hide All
Stream Names.
Stream Intersections
When streams cross on a flowsheet, a visual indicator can be helpful to show that the
streams do not interact with one another. You can set up a default size and shape to
show one stream “jumping” over another wherever two streams meet. By default, a
stream jump displays as a semicircle.
CHEMCAD offers several other options for stream intersections, including no
jump indicator and a dash to break one stream line as it crosses. The figure below
shows all of the available stream intersection options.

Figure 5-12: Stream intersection options (from left: None, Dash, Triangle, Trapezoid, Square,
and the default setting, Circle
To select a stream intersection option for the current simulation, select Format >
Stream Styles. In the Stream Styles dialog, drop down the Style list under
Intersections, and select an option. When you click OK, any stream intersections
already on your flowsheet will change to the new style; any new intersections that
occur will also use that style. This style will continue to be used for new
intersections, even after this simulation has been closed and re‐opened.
To change the global style for stream intersections—that is, to set the default for
all future simulations created in your CHEMCAD installation—you can change the
setting in a different place. Select Tools > Options > Preferences, then choose Stream
Styles. Here you have the same list of options from which to choose, but when you
select one and click OK, the chosen style will become the default.
You can change the Stream Styles default style at any time, and the Format >
Stream Styles option will always override the global default setting for the current
simulation.
Note that you can also change the size of the stream jumps in both the current
and global settings for stream intersections. The default size is 48, which is well
proportioned for use with standard UnitOp sizes.
Defining Streams
The streams that you have drawn on your flowsheet are still just lines with no data
behind them. The next step is to edit these streams as needed, populating them with
composition data and other properties.
In most situations, the streams you’ll need to define will be the feed streams in
your process. Other types of streams, such as recycle cut streams, may also require
definition.
You can edit a single feed stream using either of these methods:
• Double‐click the stream.
• Right‐click the stream line and select Edit Stream.
• On the Simulation tab in the CHEMCAD Explorer, expand Flowsheet and
then Streams, right‐click the stream in question, and select Edit Stream.
You can edit all feed streams in the flowsheet at once using either of these
methods:
• Select Specifications > Feed Streams.
• Click the Edit Feed Streams button (just to the left of Component List on the
Setup toolbar).
Whichever method you choose, you’ll see the Edit Streams dialog box, with
either a single column of data or a column for each feed stream in the flowsheet. In
this dialog box, specify properties for each feed stream listed.
Thermodynamic Properties
You must specify exactly two of the following three variables:
• Temperature
• Pressure
• Vapor fraction
CHEMCAD will calculate the third variable and enthalpy, based on the two
variables you specify and the thermodynamics method you’ve selected, once the
stream composition data has been entered.
Note: In the Edit Streams dialog box, the user‐specified values for feed streams will
display in green, differentiating them from calculated values.
Stream Composition
To define the stream composition, you’ll need to specify a composition unit and the
amount of each component that is present in the stream.
Select a unit from the Comp unit drop‐down list, and then based on that
selection, populate the field for each component with the appropriate amount,
percentage, or fraction.
For stream compositions expressed as a percentage or fraction, you can enter
values that do not total 100%. In this case, CHEMCAD will normalize the
composition to fractional values that total 1. To preview the normalized values that
CHEMCAD assigns to the components, click Flash.
Total Flow Properties

If the component flow engineering unit used for a stream is dimensionless (i.e., mole
fraction, weight fraction, or volume fraction), you must specify the following flow
properties:
• Total flow
• Total flow unit
If you enter your component amounts as fractions, then you must also enter a
total flow rate. If you enter composition amounts using quantitative flow units,
CHEMCAD calculates the total flow rate for you.
Specifying Equipment Parameters

Once you have specified the necessary stream properties for your simulation, the
next step is to enter specifications for the UnitOps. You can edit the properties of a
UnitOp using any of the following methods:
• Double‐click the UnitOp icon on the flowsheet.
• Click the UnitOp icon and then select Specifications > Edit UnitOps > Select
UnitOps.
• On the Simulation tab in the CHEMCAD Explorer, expand Flowsheet and
then UnitOps, right‐click the UnitOp in question, and select Edit UnitOp
Data.
The dialog box that displays when you go to edit a UnitOp’s properties will
depend on the type of UnitOp. The Stream Mixer UnitOp, for example, has only one
specification that you can set, while the SCDS Distillation Column UnitOp has five
tabbed pages of detailed settings.

Figure 5-13: Two UnitOps that require very different amounts of input
The detailed information about the specifications for each type of UnitOp is
contained in the CHEMCAD Help system, which you can access from any
CHEMCAD screen by pressing the [F1] key.
These specification screens do, however, have certain rules in common:
• Items with green text labels are required entries.
• All other entries are optional.
• Clicking OK saves your specification changes; clicking Cancel discards them.
After you click OK, CHEMCAD checks your data for internal consistency and
then returns errors or warnings as warranted. These items display in the Messages
pane in the CHEMCAD window.
Running the Simulation

Note: The steps for running a simulation are different if you are using CC‐
DYNAMICS for dynamic calculation. See Chapter 7, Building and Using a Dynamic
Simulation, for information about setting up and running dynamic simulations.
Now that you’ve drawn the flowsheet and added detail to the streams and UnitOps
that make up the flowsheet, you can run the simulation. You can either select Run >
Run Steady State > Run All, or simply click the blue Run All button on the main
CHEMCAD toolbar.

Figure 5-14: The Run All toolbar button
When you run a simulation, CHEMCAD calculates material and energy balances
throughout the entire flowsheet and returns any errors or warnings discovered in
the flowsheet. If the run completes successfully, a Run finished message appears at
the far left of the status bar, at the very bottom of the CHEMCAD window.
For preliminary checks of individual UnitOps or groups of UnitOps, you can
select Run > Run Steady State > Run Selected UnitOps, or right‐click any UnitOp
on the flowsheet and select Run This UnitOp.
Reviewing the Results

After a simulation has run, you can call up any number of individual text‐based
reports or graphical plots, either for on‐screen viewing or for printing. Reports can
provide data on any single stream or UnitOp, or any group of streams or UnitOps, in
a steady‐state or dynamic simulation. You can also request a consolidated report that
provides comprehensive data on the streams and UnitOps you select.
Note: CHEMCAD reports, plotting, and plot printing are covered in detail in
Chapter 8, Output and Reports.
Chapter 6
Using CHEMCAD for High-fidelity Modeling
Unit operation specifications in CHEMCAD vary greatly in detail, from vague and
conceptual to extremely specific and realistic. Depending on the demands of your
process and what you’re trying to achieve with your simulation, you may work with
what we call low‐fidelity modeling, high‐fidelity modeling, or both.
This chapter addresses CHEMCAD’s capacity for high‐fidelity modeling and
how to achieve a high level of realism with your UnitOps.
What is high-fidelity modeling?

With low‐fidelity modeling, you specify what you want, or what you have observed,
and CHEMCAD makes its calculations based on the assumption that you can
achieve what you’ve specified. It’s common to specify observed properties such as
temperature and/or pressure coming out of a UnitOp, or component purity coming
out of a separation unit. Specifying temperature coming out of a heat exchanger is an
example of low‐fidelity modeling.
High‐fidelity modeling, on the other hand, requires that you enter numerous
extensive variables. CHEMCAD calculates the resulting conditions based on these
detailed entries. With high‐fidelity modeling, you’re often required to specify
geometry‐related variables for a UnitOp so that CHEMCAD can calculate precise
conditions at the equipment’s outlet.
Here’s the key distinction between low‐fidelity and high‐fidelity modeling in
CHEMCAD:
• Low‐fidelity: You specify the desired results and CHEMCAD assumes that you
can achieve those results with the equipment you have.
Using CHEMCAD for High‐fidelity Modeling
• High‐fidelity: You specify energy and equipment parameters and CHEMCAD
calculates the actual results.
Criteria for High-fidelity Modeling

To take advantage of CHEMCAD’s high‐fidelity modeling capabilities, you must
provide detailed specifications for your equipment. To do this, most UnitOps require
that you select a calculation mode that allows for entry of high‐fidelity‐caliber detail.
For example, if you have a pump that is set to the default mode of Specify outlet
pressure, you’ll get a low‐fidelity result from this pump—that is, the simulation will
use the outlet pressure that you specify, but without consideration for the size of the
pump, the amount of fluid entering the pump, or inlet pressure.
If you switch the pump to Specify performance curve, a high‐fidelity mode, you’ll
need to enter data points from the pump’s performance curve, either for a single
speed line or for multiple speed lines. Using this mode, CHEMCAD will calculate
the change of pressure head based on the performance data and the inlet volumetric
flow rate. This provides a realistic pressure increase for the actual pump that your
process uses.
Not every type of CHEMCAD UnitOp lends itself to high‐fidelity modeling. The
following sections discuss various types of UnitOps that do offer high‐fidelity
calculation modes, and provide some basic information about how to use those
modes.
Introduction to Equipment Sizing

Equipment sizing in CHEMCAD is optional. It entails using the Sizing menu
options, generally after running a simulation, to calculate approximate sizes for
pipes, vessels, valves, orifices, and other equipment.

Figure 6-01: The Sizing menu, showing heat exchanger sizing options
Equipment sizing can complement low‐fidelity results, and often provides an
excellent starting point for high‐fidelity modeling. You can use certain sizing results
as input for high‐fidelity models of UnitOps in your simulation. Specifying
geometric parameters for UnitOps can help you obtain more realistic results.
Note that for low‐fidelity modeling, sizing does not change converged flowsheet
results. Also, for some UnitOps, certain geometry parameters must be entered
regardless of the selected calculation mode.
High-fidelity Modeling and Sizing for Common UnitOps

High‐fidelity modeling does not apply to all CHEMCAD UnitOps. This section
summarizes those UnitOps for which you can use high‐fidelity modeling, and
compares that approach for each UnitOp type to low‐fidelity modeling. Where
applicable, UnitOp sizing is also discussed as it relates to low‐fidelity versus high‐
fidelity modeling of these UnitOp types.
Piping
You can use either low‐ or high‐fidelity modeling for piping in your simulation.
Pipeline sizing is done based on the composition of a selected stream.
Low-fidelity
For low‐fidelity modeling of piping, you are required to specify pipe diameter and
length in most modes; design modes that calculate diameter are the obvious
exception to this. The pressure drop through the pipe is calculated based on
diameter, length, and flow rate through the pipe.
Sizing
To perform sizing calculations, select Sizing > Piping. Select one or more streams,
then in the Pipe Sizing dialog box, select a sizing option and click OK for line sizing
results. You can use these results, such as suggested pipe thickness and diameter, to
specify geometry for a Pipe UnitOp, or simply review them for the information you
need.
Note: You can also click to select the relevant stream on the flowsheet (hold down
[SHIFT] to select multiple streams), then right‐click and select Line Sizing to access
the Pipe Sizing dialog box.

Figure 6-02: Line sizing results from the Pipe Sizing dialog box
High-fidelity
In high‐fidelity piping models, Pipe UnitOps interact with Node UnitOps to balance
pressure and flow rates hydraulically among connected pieces of flow‐based
equipment. Nodes must be placed on both sides of all Pipe UnitOps to be included
in hydraulic balance; pressure and flow constraints are set at the nodes, not in the
pipes.
A high‐fidelity piping model can show changes in flow rate based on back
pressure where two pipes mix, whereas a low‐fidelity model would simply assign
the lower of two specified pressures to the outlet without consideration for back
pressure.
Pumps, Compressors, and Expanders

You can create pump, compressor, and expander UnitOps using either low‐fidelity
or high‐fidelity modeling.
Low-fidelity
For these equipment types, CHEMCAD calculates power usage and thermal effects
on the fluid, based on specified output pressure or pressure increase. Other
parameters, such as efficiency, are optional but do affect results.
High-fidelity
To produce a high‐fidelity model for these equipment types, you must select the
operation mode in which you specify performance curves—that is, pressure change
as a function of volumetric flow rate. This performance information is generally
available from the equipment vendor. Based on the volumetric flow entering the
UnitOp, CHEMCAD calculates outlet pressure.
As with piping, high‐fidelity modeling for pumps, compressors, and expanders
can be used with nodes as part of a hydraulic flow balanced network.
Vessels and Tanks

You can add vessels and tanks to your simulations using high‐fidelity modeling, or
perform limited approximation of these equipment types with low fidelity in steady
state. Sizing is available for certain types of vessels.
Low-fidelity
With low‐fidelity modeling of a vessel or tank, a stream enters the Flash UnitOp and
separates into vapor and liquid; CHEMCAD does not consider hold‐up or liquid
level in the tank. If you want to take a steady‐state snapshot of the vessel, you can
manually adjust the flow rate and/or thermal conditions to make volumetric flow
rates match the volume of the vessel.
Note: The Batch Tank UnitOp is specifically intended for use with the Batch
Distillation Column UnitOp. It does not represent a standard storage tank for
general purposes.
Sizing
To calculate sizing for a vessel, select a Flash UnitOp and then select Sizing > Vessel.
Choose either LV Vessel (liquid‐vapor vessel) or LLV Vessel (liquid‐liquid‐vapor
vessel), depending on your needs. In the resulting dialog boxes, enter the
appropriate values for your vessel and click OK.

Figure 6-03: Sizing a vessel in CHEMCAD
The results that CHEMCAD returns include basic vessel geometry such as height
and diameter.
You can also perform vessel sizing on a converged distillation column to
calculate geometry for a reflux drum or similar piece of equipment.
High-fidelity
You can perform high‐fidelity modeling only on vessel reactors and dynamic
vessels, and only with a CC‐DYNAMICS license (for dynamic vessels, a CC‐SAFETY
NET license will suffice). If you specify the geometry of your vessel and use
CHEMCAD’s dynamics mode, you can study what happens in the vessel over time
as material is added or withdrawn.
Unlike simple flash vessels, vessel reactors and dynamic vessels do consider
hold‐up, liquid level, and variable pressure over time.
Valves
Valve modeling in CHEMCAD can be either low‐fidelity or high‐fidelity. You can
size a control valve based on any flowsheet stream.
Low-fidelity
The Valve UnitOp is used for low‐fidelity modeling of a valve. For this type of
UnitOp, you specify outlet pressure or pressure decrease through the valve.
Sizing
Select Sizing > Control Valve, then select a stream. In the Control Valve Sizing
dialog box, specify the outlet pressure for the theoretical valve, and enter other
specifications as appropriate. When you click OK, CHEMCAD returns information
such as capacity coefficient (Cv) and valve size.
Note: You can also click to select the relevant stream on the flowsheet, then right‐
click and select Control Valve Sizing to access the Control Valve Sizing dialog box.

Figure 6-04: The Control Valve Sizing dialog box
High-fidelity
The CVAL UnitOp is used for high‐fidelity valve modeling. Decide which values
you will provide and which values CHEMCAD will calculate, and select the
appropriate operating mode in the Control Valve dialog box. Provide the valve’s Cv
value, and any other specifications as needed.
Control valves can be used with nodes as part of a hydraulic flow balanced
network.
Columns
Columns in CHEMCAD can be modeled as either low‐fidelity or high‐fidelity. You
can perform sizing on any converged column.
Low-fidelity
For low‐fidelity modeling of columns, use the Tower, Tower Plus, or SCDS UnitOps.
Specify ideal stages and the conditions at the reboiler and condenser, as applicable.
A low‐fidelity column model does not consider mass transfer effects or column
internals.
Different column specifications can provide more realism without taking
geometry into account. Specifying top purity is a very low‐fidelity model, while
specifying reflux ratio or condenser duty can bring your results closer to reality.
Sizing
After running your simulation, click the UnitOp representing the distillation column
and select Sizing > Distillation; choose either Trays or Packing, based on the type of
column.
The resulting dialog boxes prompt you to enter information about your trays or
packing and the calculation methods you want to use for column sizing. You will
generally need to enter some geometry and hydraulic parameters to complete
column sizing.

Figure 6-05: Specifying high-level tray data for distillation column sizing

Figure 6-06: Specifying detailed tray data
Based on flowsheet values and your sizing input, CHEMCAD returns column
geometry information such as height and diameter. It also provides hydraulic
performance information such as predicted amount of flooding.
High-fidelity
To perform high‐fidelity modeling of a distillation column in steady state, use the
SCDS UnitOp and select either of the mass‐transfer simulation models for the
column.
You will need to specify geometry for the column and choose a calculation
method for the selected mass‐transfer model. CHEMCAD calculates column
performance based on your packing or tray specifications.
For columns, mass transfer‐based modeling performs rigorous non‐equilibrium
mixing of vapor and liquid, whereas low‐fidelity modeling assumes ideal mixing.
To perform high‐fidelity modeling of a distillation column in dynamics, specify
the geometry of the column and details about the control system. This dynamic
distillation can consider column hold‐up and the effect of variables changing over
time.
Note: The Shortcut Column UnitOp is not a rigorous calculation model. Unless your
system satisfies the constant molar underflow assumption, you should consider
using a different type of distillation column.
Heat Exchangers
When specifying a heat exchanger in a simulation, you can use either low‐ or high‐
fidelity modeling as well as sizing, depending on the type of heat exchanger
involved.
Low-fidelity
When creating a simulation, you can use a low‐fidelity approach by simply
specifying the thermal conditions coming out of the exchanger. Specifying heat duty
instead of merely an outlet temperature brings your results closer to reality, but this
approach still doesn’t consider geometry.
Sizing
You can use the CC‐THERM module for rigorous calculation of heat transfer
coefficient (U) based on heat exchanger geometry. In rating mode, CC‐THERM
determines whether the user‐specified heat exchanger is capable of the flowsheet
heat exchanger performance. In design mode, CC‐THERM calculates an exchanger
design that is capable of the flowsheet performance.
High-fidelity
For some exchanger categories—specifically shell‐and‐tube and double‐pipe—you
can use the rigorous CC‐THERM model to calculate heat exchanger performance.
The flowsheet results are based on rigorously calculated U value and the specified
exchanger geometry. You can also determine approximate fouling of a unit if actual
outlet temperatures are known.

Figure 6-07: Heat exchanger summary report generated as an Excel worksheet
Relief Devices
For relief devices, sizing is not necessarily distinct from low‐fidelity modeling. To
model dynamic relief of a vessel, you can instead use high‐fidelity modeling.
Low-fidelity
To model a steady‐state snapshot of a relief device, select Sizing > Relief Device,
specify a rating or design mode, and select the appropriate options for your relief
scenario. When you click OK, CHEMCAD returns a relief device calculation
summary.
High-fidelity
If you select the Rigorous integral analysis design method when sizing a relief device,
you will obtain a results based upon the changing latent heat of the liquid as it
changes over time.

Figure 6-08: Selecting the rigorous integral analysis method for relief device design
You can also perform high‐fidelity relief device modeling for the Vessel Reactor
and Dynamic Vessel UnitOps. You can specify the relief device nozzle area, as well
as other specifications for your relief scenario. This enables you to study the dynamic
relief of the vessel.
Licensing Considerations for High-fidelity Modeling

To use the heat exchanger sizing functionality, you must currently have a valid
license for the CC‐THERM module of CHEMCAD. To use vessel reactors, you’ll
need a valid license for the CC‐DYNAMICS module. For dynamic vessels, a license
for either CC‐DYNAMICS or CC‐SAFETY NET is required.
Each of these modules is licensed independently. To view or change the
disposition of your various product licenses, see the CHEMCAD License Monitor
screen (Tools > Options > Licensing when a simulation is open, or License >
Licensing when no simulation is open).
If you don’t currently have access to the heat exchanger sizing or dynamics
features and want to add any of these modules to your copy of CHEMCAD, contact
the person within your organization who handles software licensing, or if
appropriate, you can contact Chemstations or a CHEMCAD distributor directly. For
a complete list of Chemstations contacts for all parts of the globe, see our website
(www.chemstations.com).
Chapter 7
Building and Using a Dynamic Simulation
While steady‐state modeling can provide all of the information you need for many
purposes, it’s often informative to look closely at the changes over time that affect
your streams and equipment. CHEMCAD’s CC‐DYNAMICS module makes it
possible to simulate a process over time.
What do we mean by dynamics?

We use the term dynamics to describe modeling a chemical process over a set period
of time. During the course of a real‐world chemical process, factors such as utility
temperature, feed composition, and liquid levels tend to change. Modeling the
response of your process to these changes can help you understand and predict what
might happen with your process over time.
Given a flowsheet, a length of time to run, and the calculation interval to use,
CHEMCAD can return detailed results that take into account these types of changes.
The program can consider the material holdup within process equipment such as
tanks, reactors, and pipes. It also enables you to model control systems such as PID
controllers.
Licensing Considerations
To use the functionality described in this chapter, you must have a valid license for
the CC‐DYNAMICS module of CHEMCAD. To view or change the disposition of
your CC‐DYNAMICS product license, see the CHEMCAD License Monitor screen
(Tools > Options > Licensing when a simulation is open, or License > Licensing
when no simulation is open).

If you don’t currently have access to the dynamics features and want to add CC‐
DYNAMICS to your copy of CHEMCAD, contact the person within your
organization who handles software licensing, or if appropriate, you can contact
Chemstations or a CHEMCAD distributor directly. For a complete list of
Chemstations contacts and CHEMCAD distributors for all parts of the globe, see our
website (www.chemstations.com).
Additional Input for Dynamic Operation

Before you create a dynamic simulation, you’ll need to gather the relevant
information about your UnitOps and streams, as you would with any simulation. In
addition, you need to be able to answer the following dynamics‐specific questions:
• How long will the simulation run?
• What will be the interval (delta time/step size) between calculations?
• What is the change that you want to study over time?
• If applicable, what is the initial composition and charge of any dynamic
vessels or vessel reactors?
The basic steps for a dynamic simulation are largely the same as those for a
steady‐state simulation, with a few vital differences:
1. Create a new simulation.
2. Select engineering units.
3. Select components.
4. Select thermodynamics options.
5. Draw the flowsheet.
6. Specify feed streams and initial stream conditions.
7. Set specifications for UnitOps.
8. Run the simulation in steady state to obtain time‐zero values.
9. Switch the simulation to dynamics.
10. Specify dynamics settings, such as run time and initial charge(s).
11. Run the simulation in dynamics.
12. Review the results.
13. Re‐run or extend the simulation as needed.
14. Generate plots and reports as needed.
Before you start working on a dynamic simulation, it’s important to have as
much information about your process as possible, a clear idea of what you want to
find out, and a strategy for producing the results you need.
Strategies for Dynamic Simulations

When you start planning a dynamic simulation, it’s vital that you know what
question or questions you are trying to answer. To get useful, informative results,
you should start with a simple question and then refine the simulation and run it
again.
For example, to discover how heat affects a vessel’s temperature over time, you
might start by applying constant heat to the vessel for the duration of your dynamic
simulation. You can then save a copy of that simulation, change it to use variable
heat, and review the results to see how they differ from the original. Based on that
second simulation, you can make another copy, and this time try variable heat with a
control system to attempt to maintain a consistent temperature. Each of these
dynamic simulations would bring you closer to what you actually want to discover.
Each subsequent simulation requires more information from you to run and return
the results you want.
While there is no requirement that you approach dynamics problems this way,
it’s a sound practice that will save you time and frustration in the long run.
Setting up Dynamic Operation

Before you can run a dynamic simulation, you need to provide parameters such as
run time and step size. First, however, you must activate CHEMCAD’s dynamics
mode.
Switching to Dynamics
To switch to dynamics, first open the simulation. Then select Run > Steady
State/Dynamicss and select Dynamics on the fly‐out menu.

Figure 7-01: Switching to dynamics
After you switch to dynamics, you’ll notice that a few things have changed on
the CHEMCAD screen:
• The status bar at the bottom of the main CHEMCAD window changes. A few
inches from the right edge of the screen, instead of the words Steady State,
you’ll now see DTime and a time counter displaying the number of minutes
your simulation has run. Before you run the simulation, the DTime setting
displays 0:00 min.
• The steady‐state Run All button on the toolbar is disabled, and the dynamics
buttons are now activated. These buttons, shown in Figure 7‐02, are (left to
right) Set Run Time, Reset to Initial State, Run Dynamic Simulation, Plot
Dyn Streams, and Plot Dyn UnitOps.

Figure 7-02: Toolbar buttons for dynamics
• You can now select Run > Run Dynamics to view a submenu that provides
convenient access to all dynamics settings and commands.

Figure 7-03: The Run Dynamics submenu
Setting the Run Time

The next step is to set the run time for the simulation. First decide whether your run
will require a single step or multiple steps.
A step in this case refers to a time period during which CHEMCAD will capture
data from the simulation at uniform intervals. For example, you might set up a
single‐step dynamic run of 60 minutes, with a step size of one minute, for a total of
60 data points for the run. If this is all that you need to do, your run can be
accomplished in a single step.
If, on the other hand, you need to run your process for 60 minutes capturing data
at one‐minute intervals, and then switch to capturing data every 30 seconds for the
next 20 minutes, you’ll need to use two steps. If you want to record data every five
minutes for the first hour, every minute for the second hour, and every 30 seconds
for the third hour, you’ll need to use three steps.
The step size that you select will have an impact on the accuracy of the results
and the speed of the calculation. Smaller time steps produce more precise results, but
also require more time to make the run. Smaller isn’t always better, however, as
extremely small time steps can lead to significant round‐off error.
Once you know how many steps you need to use and what your data‐capture
interval will be for each step, follow these steps to set the run time parameters:
1. Select Run > Run Dynamics > Set Run Time, or click the Set Run Time
button on the toolbar. This brings up the Dynamic Run Time Schedule dialog
box.

Figure 7-04: The General tab on the Dynamic Run Time Schedule dialog box
2. On the General tab, set the number of operation steps you plan to use, or
leave the default setting of 1. The maximum number of steps that you can
specify is 10.
Note: When you initially set up dynamics for a simulation, the Current time display
field on this tab will be empty. After the simulation has run, this field displays the
total time of a completed run, or the current time of an interrupted run.
3. Now click the Step 1 tab and specify the parameters for this portion of the
dynamic run. Enter the total time for this dynamic step in the Run time field,
and the interval in minutes in the Step size field.

Figure 7-05: The Step 1 tab on the Dynamic Run Time Schedule dialog box
4. If you have other steps to specify, click each tab in turn and enter the Run
time and Step size information.
5. When you have specified all steps, click OK to return to the main
CHEMCAD workspace.
The Dynamic Run Time Schedule dialog box also allows for conditions other
than time to determine the duration of a dynamic operation step. If you select
Stream or Equipment instead of the default Time option, you can specify a stream
or UnitOp parameter that will trigger the end of this step, if that parameter is
reached before the step’s run time is up.
Selecting Streams and UnitOps

Now that you have specified how long your dynamic process will run, you need to
tell CHEMCAD what stream and UnitOp data> to record during the run.
1. Select Run > Run Dynamics > Record Streams.
2. In the Record Streams dialog box, do one of the following:
• Check the Select streams from flowsheet box, click OK, and then use the
mouse to add streams to the Select Streams dialog box.
• Type the names of streams you want to record in the ID boxes.

Figure 7-06: The Record Streams dialog box
3. When you have selected all the streams you want to record, click OK to
return to the main workspace.
4. Now select Run > Run Dynamics > Record UnitOps. In the Record UnitOps
dialog box, select UnitOps in the same way that you selected streams in step
2.
5. Click OK to return to the main CHEMCAD workspace.
Note: In both the Record Streams and Record UnitOps dialog boxes, you can use the
RunTimePlot check boxes to include selected items in a real‐time plot. Selecting
items for runtime plotting leads to another dialog box (either Dynamic Stream Plot
Options or Dynamic Equipment Plot Options), where you can select plot specifics for
each stream or UnitOp. It is recommended that you use runtime plotting in
moderation, as too many streams and UnitOps can become visually confusing and
slow down calculations considerably.
Running a Dynamic Simulation

Now that you have set the run time and recording parameters, you can run the
simulation. When you run a dynamic simulation in CHEMCAD, a calculation of the
entire flowsheet runs for each step in the time range that you select.
In dynamics mode, you have three options for running a simulation: run from
the simulation’s initial state, run from the simulation’s current state, or advance the
simulation one time interval at a time manually.
Note: At any point during a dynamic run, you can press the [ESC] key on your
keyboard to stop the run after the current calculation. When you do this, you will see
a Program interrupted message. Click OK to close the message box, and then either
inspect your run results or select a run command to continue.
Run from Initial State

This option resets the flowsheet to its initial conditions and begins the dynamic
simulation. When you run a simulation this way, all results from previous
simulations are discarded.
To choose this option, use either the Run > Run Dynamics > Run from Initial
State menu command or the Run Dynamic Simulation button on the CHEMCAD
toolbar.
Run from Current State

When you use this option, the dynamic run begins from the current conditions.
Those conditions might be the initial state of the flowsheet, the end of a previous
run, or the middle of an interrupted run. Selecting this option continues the
simulation from the current state, i.e., from the last calculated result.
You can use this option only when some calculations remain to be run. This
means that unless you have interrupted the run using [ESC] or the step‐by‐step
method described in the next section, you must schedule one or more additional
steps using the Dynamic Run Time Schedule before continuing.
Select Run > Run Dynamics > Run from Current State to run the simulation
starting from current conditions.
Run One Step at a Time

If you want to get a detailed view of your dynamic run as it unfolds, you can choose
to run one interval at a time. With this option, the dynamic run will stop after each
discrete time step. To run the next time step, you will need to use the Run Dynamic
Simulation toolbar button or the Run > Run Dynamics > Run from Current State
menu command.
To use this frame‐by‐frame approach to dynamics, select Run > Convergence
Parameters and then check the box called Run one time step for dynamic
simulation. Click OK to confirm this change. To turn off this feature, return to the
Convergence Parameters dialog box to clear this check box.

Figure 7-07: The Convergence Parameters setting for running one step at a time
Other Dynamic Commands

In addition to the options for dynamic run setup and dynamic commands, the Run >
Run Dynamics submenu offers two other items: Reset to Initial State and Save as
Initial State.
Reset to Initial State

In a dynamic simulation, you can change stream and UnitOp specifications only
when the dynamic time is set to zero. During or after a run, if you attempt to edit the
specification dialog box for a UnitOp, you will find the OK button disabled and a
message instructing you to restore the simulation to its initial state.

Figure 7-08: A UnitOp specification dialog box after a dynamic run
To return the simulation to its initial state—also known as time zero—select Run >
Run Dynamics > Reset to Initial State, or use the Reset to Initial State button on the
main CHEMCAD toolbar.
Note: An advanced feature to allow specification editing at any time is available, but
should be used with extreme caution to avoid confusion and unintended results.
This feature is controlled by a check box on the Convergence Parameters dialog box.
Save As Initial State

The Save as Initial State command sets the current conditions of the dynamic run as
the new initial state. It discards all parameters from the previous initial state, and
makes it impossible to recover the previous initial state data.
An example of a dynamic run can illustrate the usefulness of this command.
Suppose that you run a simulation for five minutes and the temperature in a vessel
increases from 50 °C to 70 °C. You decide that 70 °C is a better starting point for this
vessel, and you want to capture all of the other values that correspond to that
temperature in this vessel. You can achieve this by saving the current conditions as
the initial state.
To do this, select Run > Run Dynamics > Save as Initial State. You will see a
message warning you that you will lose the original state conditions if you continue.
If you are prepared to do this, click Yes. For our example, this would mean losing
the first five minutes of your previous run, along with the 50 °C starting temperature
for the vessel.
After you save a new initial state, the Run from Initial State and Reset to Initial
State commands both reference your new initial state settings.
Output from Dynamic Simulations

The results from dynamic simulations are markedly different from those produced
by steady‐state simulations, primarily in that they record data trends over time
instead of a static snapshot of a fixed process. With dynamic simulations,
comparisons of slightly different process specifications, and of the same process at
different points during a run, can be very useful.
For this reason, you may find that graphical reports provide the most useful
information when you’re working with dynamic simulations. CHEMCAD provides
a series of dynamics plotting options to meet this need; you can also generate
various text‐based reports, and view calculated flowsheet values at any point during
a dynamic run or after a run is complete.
Reviewing the Flowsheet Specifications

A snapshot of flowsheet values from a dynamic run doesn’t provide as much value
as it would for a steady‐state run, but it can come in handy in many situations.
After running a dynamic simulation, you can view the data behind any
flowsheet stream or UnitOp to see the effects of the run calculations. Double‐click
any stream or UnitOp on the flowsheet to review its end‐of‐run values.
You can also stop to review flowsheet data in the middle of a run, either by using
the Run one time step for dynamic simulation option or by pressing [ESC] to pause
a run. Once the run has stopped, you can double‐click any stream or UnitOp to
review its current values.
Plotting Dynamic Results

You can plot the results of dynamic simulations using either the Plot menu or the
dynamics buttons on the main CHEMCAD toolbar.
Dynamic plots display selected values over time. The following dynamic plots
are available:
• Vessel Reactor/DVSL History: This plot displays selected values for a vessel
reactor or dynamic vessel, including composition of the vessel contents over
time. The dialog box used to generate this plot is user‐friendly and focuses on
the most commonly used variables for these types of equipment.
• Dynamic Column History: This plot displays selected values for a dynamic
column, including composition of trays, distillate, and bottoms.
• Dynamic UnitOp History: This plot displays selected UnitOp parameters
from any recorded UnitOp. You can also generate this report using the Plot
Dyn UnitOps toolbar button.
• Stream History: This plot displays selected stream properties from any
recorded stream. You can also generate this report using the Plot Dyn
Streams toolbar button.
Note: For the Stream History and Dynamic UnitOp History plots, be sure to record
the streams and UnitOps that you want to study. You can only request these plots
for recorded streams or UnitOps.
Text-based Dynamic Reports

Based on the graphical results of your dynamic simulation run, you may decide to
make changes to your process, run parameters, or both, and then re‐run the
simulation. When you have fine‐tuned your simulation and obtained satisfactory
results, you can view those results in text form as well as graphical form, for a more
detailed look at exact values.
To access text‐based dynamic reports, select Report > Dynamics and then select
one of the following reports:
• Dynamic Column History: This report provides dynamic column results for
a selected column. The Dynamic Column: Print Options dialog box offers the
most relevant items for dynamic column reporting.
• Dynamic Stream History: This report provides stream histories for a specific
stream that you select, based on the interval that you specify and including
the compositions, components, and stream properties that you select.
• Dynamic UnitOp History: This report provides detailed information about a
dynamic UnitOp in the simulation, based on the interval that you specify and
including the UnitOp parameters that you select.
Note: For the Dynamic Stream History and Dynamic UnitOp History reports, be sure
to record the streams and UnitOps that you want to study. You can only request
these reports for recorded streams or UnitOps.
Chapter 8
Output and Reports
One of CHEMCAD’s greatest strengths is its capacity to provide detailed,
customized information about equipment, streams, and processes. The program can
display a customizable snapshot of current data for any stream or UnitOp at any
time. You can also create custom reports, spec sheets, and databoxes for process flow
diagrams, and you can plot or print any of these items in the most appropriate
format.
Text Reports
CHEMCAD can produce a wide array of customizable text‐based simulation reports,
based on stream data, UnitOp data, flowsheet data, or dynamics. If you prefer, you
can produce one consolidated report incorporating any combination of the available
text report data.
Report Viewer Setup

Before you run, view, or print reports, you should check the settings that determine
which program CHEMCAD will use to display and print your reports.
One important setting is the software program that will be used to display your
reports. For individual text reports, you can choose from several options:
• CHEMCAD’s internal report viewer, which displays report data in a separate tab
within the program
• Microsoft Excel
• Microsoft Word
Output and Reports
• Microsoft WordPad
• CSV format
By default, CHEMCAD uses the internal report viewer. To switch to another
format, select Tools > Options > Preferences, then select Report Viewer. Click the
Default Report Viewer drop‐down box, and select your preferred program from the
list. Click OK to save your choice and return to the main CHEMCAD workspace.
Note: While in the Report Viewer settings, you may want to change the setting
called Date/Time Location, which controls where on the page the date and time
information appears on reports. The default setting is Footer, but you can select
Header instead, if you prefer.
For the consolidated report, you can choose from the same list of programs. To
select a program to display and print this type of report, select Report >
Consolidated Report, then click the Destination drop‐down box. Make your
selection and then continue customizing your report; when you finish and click
Generate, the report will display in the program you selected.
Property Sets
CHEMCAD calculates and stores a large number of data points about the process
streams in your simulations. Some of these items will be of great interest to you,
while others may be useful only in rare situations. A customization feature called
property sets enables you to choose exactly what information to display about your
process streams in the various types of reports.
A property set is a collection of physical data to display about a stream (or a
group of streams). It could include very few items—for example, only temperature
and pressure—or it could show in‐depth details about the stream and all of its
components. For every type of text report in CHEMCAD, you can choose a property
set that best fits your needs.
Built-in Property Sets

When you first install CHEMCAD, three property sets are available for your use:
Quickview, Stream Composition, and Stream Property.
The Quickview and Stream Composition property sets are essentially the same;
they produce data views that are informative, but brief. This view is ideally suited
for CHEMCAD’s Quickview feature, which displays a pop‐up window when the
mouse pointer hovers over any process stream, and for stream reports displaying
important properties of multiple streams. The Stream Property set is more
comprehensive, incorporating details about liquid and vapor phases of the stream.
Output and Reports
User-created Property Sets

You can create your own property sets, either from the ground up or by copying and
editing an existing set. Doing this enables you to leave the built‐in property sets as
they are, and apply your custom sets as appropriate for certain simulations or
situations.
Different Sets for Different Purposes

By default, the built‐in property sets are linked to the types of reports for which they
were designed. They are intended to serve specific purposes:
• The Quickview property set determines which data appears in the pop‐up
window when you hover the mouse over a stream (with the Flowsheet
Quickview option enabled).
• The Stream Composition property set determines what you see when you
click the View all stream compositions button on the toolbar.
• The Stream Property property set determines what you see when you
generate a Stream Report, or click the View all stream properties button on
the toolbar.
You can link a given report type to any built‐in or user‐added property set, by
using fly‐out menus under Report > Quickview and Report > Stream Reports >
Select Active Property Set.

Figure 8-01: Menu flyout showing the active property set for Quickview reports
In the list of all available property sets, the set which is currently active for that
report type will appear with a check mark. To make a different property set active
for that report type, simply click the set’s name in the list.
The Property Set Preferences Dialog

The dialog box where you can view, edit, and save information for property sets is
called Property Set Preferences. Various versions of this dialog can be accessed from
multiple locations in the program, but the central functions of selecting properties
and managing sets are the same in all versions.
Output and Reports

Figure 8-02: The Property Set Preferences dialog box, as accessed from Report > Quickview >
Customize Property Sets
Changing an Active Set

The left column of this dialog lists the available stream property sets, one of which
will always be designated as (Active).
The active set is the one that is currently being used with the reporting function
listed in the title bar. In the figure above, the title bar is appended with (Quickview),
indicating that the set you designate will be made active for your Quickview
windows. If the title bar displays (Stream Report) at the end, the set you designate as
active will affect your stream reports. In this example, the Quickview set is active for
the Quickview reporting function.
To change the active set for the relevant reporting function, first click to highlight
the set in the left column, and then click Set as Active. You will see the (Active)
designation change to the selected set. This change takes effect when you click OK.
You can reopen the dialog and change the active set as many times as needed.
Editing a Property Set

In the Properties tab at right is a list of stream property categories; click the plus sign
next to any category to expand its list of properties. A property set can include any
combination of the items in these property lists, which will display in the order you
specify.
If you want to change the properties included in a property set, or re‐order the
properties, first click the desired set name in the left‐hand column. You can now add
or remove check marks for properties as appropriate, to include or exclude those
properties.
Output and Reports
To change the order of items in the property list, use the Up and Down buttons
at the bottom of the right‐hand column. Simply select any first‐ or second‐level item
on the Properties tab and click either Up or Down to give that item a new place in
the list of properties. All selected properties will display in reports according to the
order you choose here.
Clicking OK saves all changes that you have made to property sets since opening
the Property Stream Preferences dialog.
Creating a New Property Set

To start a new property set and add all selections yourself, click the Add button. This
creates a completely empty property set, with the name New Set. On the Properties
tab, in the Name field, type a meaningful name and then click into the properties list.
The new set’s name is now listed in the left‐hand column.
To add properties to your new set, start by expanding the various first‐level
options such as Overall, Vapor, and Liquid. Simply click the plus sign next to an
item to expand it and view the second‐level options.

Figure 8-03: Expanding a first-level item to view a list of properties
Note that when you check the box by a first‐level item, you select all of the items
in that category. Similarly, clearing a first‐level box removes all of its second‐level
items from the property set. A solid blue check box indicates that some, but not all,
second‐level items are currently checked.

Figure 8-04: Property categories with no options selected (left), all options selected, and mixed
selections
As with editing a property set, use the Up and Down buttons to move properties
into the desired order, and click OK when you have finished to save your changes.
Output and Reports
Copying an Existing Property Set

To add a custom property set that uses an existing set as a starting point, select the
desired set in the left column and then click Copy. The new set will have the same
name as the set you copied, with the designation (Copy) at the end.
Use the Name field to give your copied set a unique descriptive name, and then
make any needed changes to the property selections. Use Up and Down to put the
selected properties into the desired order, and click OK to save your changes.
Format Tab Options

The Property Set Preferences dialog has a second tab called Format. The options on
this tab affect the way stream data is displayed in reports or Quickview windows.
Check the Display Streams by Phase box to display separate columns of data for
vapor, liquid, and solid phases. When not displaying data by phase, you can type a
numeric entry in the Max. Number of Streams per Row field (default value is 4), to
limit the width of the report display. When a report includes more streams than are
allowed on a single data row, the remaining stream data will be displayed in
additional rows below the first.
Resetting Built-in Property Sets

For the three built‐in property sets, a reset option is available. If you should ever
want to revert one of these sets to its original configuration, simply select the set and
then click Reset. This option is not applicable for custom property sets.
Deleting a User-added Property Set

You can remove a user‐added property set that you no longer need. First, make sure
that no reporting function is currently using the set in question. Then open any
version of the Property Set Preferences dialog, select the set name in the left column,
and click Delete. The selected property set will disappear from the list. Be sure to
click OK to save your property set activity.
Using the Property Set Library

A user‐created property set remains with the simulation in which it was created,
even when that simulation is shared with another user on a different installation of
CHEMCAD. If you want a set that you’ve created to be available for other
simulations, you can add it to your property set library. This repository makes it
possible to use any user‐added property set with any CHEMCAD simulation.
The property set library is accessed from the Property Set Preferences dialog.
Click the Manage Set Library button to bring up the Property Set Library dialog.
Output and Reports

Figure 8-05: The Property Set Library dialog, showing built-in and custom property sets
The left side of this dialog lists local property sets—that is, all property sets that
are available in the current simulation. This includes the three built‐in property sets
(Quickview, Stream Composition, and Stream Property), plus any sets you have
created in the current simulation.
If you want to make a custom property set available in the future for simulations
that you open on this installation of CHEMCAD, add the set to the Library Sets list
on the right.
To do this, select the desired set in the Local Simulation Sets list on the left side of
the screen, then click the right arrow between the two lists. The selected set will now
appear under Library Sets, with the designation (Copy) at the end of the set name.

Figure 8-06: Before and after copying a property set to the Library Sets list
It’s recommended that you give the library copy of the property set a unique
name, to avoid confusion. When you have finished, click OK to return to Property
Set Preferences, and OK again to return to the CHEMCAD workspace.
Output and Reports
Note: Changes to the Library Sets list will be saved after you click OK, even if
you then close the simulation without saving it. You must save the simulation
file, however, to keep any changes you have made to the Local Simulation Sets
list.
The Library Sets list works as a global repository for a given CHEMCAD
installation. Once a property set is designated as a library set, it is available to use in
any new or existing simulation.
a. When you create a new simulation, all library sets will automatically appear
in the local list of stream property sets.
b. For an existing simulation, open the Property Set Library dialog box, select
the desired property set in the right column, and click the left arrow to copy
it to the left column.
Sharing Property Sets with Other CHEMCAD Users

The Property Set Library feature enables you to share property sets with other users,
or other installations of CHEMCAD that you use.
After creating a property set, send a copy of a simulation that contains the set to
another user (via e‐mail or a network share, for example). When the simulation is
opened on that user’s CHEMCAD installation, the property set will be listed in the
Local Simulation Sets list.
Simply copy the property set to the Library Sets list for that copy of CHEMCAD,
making sure to save the change by clicking OK in both property set dialogs. From
that point onward, the shared property set is available to existing simulations via the
Property Set Library, and to all new simulations automatically.
Stream-based Reports
CHEMCAD offers several types of reports to help you analyze stream data. These
reports can be accessed in various ways: using the main Report menu, turning on
the Stream Quickview feature, clicking specialized toolbar buttons, and using the
stream right‐click menu.
The content of stream reports is controlled by property sets, as described in the
previous section. You can use the built‐in property sets, customize those sets, or
create your own sets—and you can choose which set to use at any time, or for any
type of report.
Stream Report
Before you run a stream properties report, confirm that the property set you want to
use is currently linked to this type of report. To do this, select Report > Stream
Reports > Select Active Property Set. The checked item in the flyout menu is the
active property set for stream properties reporting. To set a different property set as
Output and Reports
active for this type of report, simply click the set’s name so that the check mark
appears next to it.

Figure 8-07: Checking the active property set for Stream Reports
Now that the desired property set is active, select Report > Stream Reports and
then choose from the following options:
• Select Streams: Choose the streams you want to include in the Select Streams
dialog box, either by typing in the stream numbers (one per line) or by
clicking on streams in the flowsheet. Click OK to close the dialog box and
display the report.
• All Streams: This report displays stream property data for every stream on
the flowsheet.
• Feed Streams: This report displays stream property data only for streams
issuing from a Feed icon on the flowsheet.
• Product Streams: This report displays stream property data only for streams
terminating in a Product icon on the flowsheet.
• Unit Streams: This report displays property data for all inlet and outlet
streams connected to a specified UnitOp on the flowsheet. If no UnitOp icon
is selected when you run the report, you’ll see the Select UnitOps dialog box;
type the UnitOp ID or click the UnitOp on the flowsheet and then click OK to
display the data. If you select a UnitOp icon before running the report, the
data will display without further input.
Note: You can also select any available property set to generate a stream report from
the flowsheet. To do this, click the applicable stream (or [SHIFT]‐click to select
multiple streams), then right‐click to bring up the stream menu. Select Stream
Reports and then choose a property set from the menu flyout to generate the stream
report.
Particle Size Distribution

For a particle size distribution report, select Report > Particle Size Distribution. In
the Select Streams dialog box, choose one or more streams for which a particle size
Output and Reports
distribution exists (one per line), either by typing in stream numbers (one per line) or
by clicking on streams in the flowsheet. Click OK to display the report.
Pseudocomponent Curves
For a text report on pseudocomponent curves (also known as distillation curves),
select Report > Pseudocomponent Curves. Select one or more streams containing
hydrocarbons, either by typing in stream numbers (one per line) or by clicking on
streams in the flowsheet. Click OK to display the report.
Stream Groups
For stream composition and property reports, you can create custom stream groups
within a simulation to streamline your report requests.
For example, if you have a process that involves ten different utility streams, and
you frequently run reports on this group of streams, you can set up a group
consisting of just those streams. Then, whenever you want to obtain composition or
property data for those streams, you’re just a few clicks away anytime the simulation
is open.
The quickest way to set up any group is to use the CHEMCAD Explorer. Follow
these steps to create a stream group:
1. In the CHEMCAD Explorer pane, find the top‐level item called Groups. Click
the plus sign next to Groups to expand this item.

Figure 8-08: Expanding the Groups item in CHEMCAD Explorer
2. Now click the Streams item under Groups, to bring up the New Group
dialog. Replace the default name (such as Group 1) with a descriptive name
for your group, then click OK.
Output and Reports

Figure 8-09: Naming the new stream group
3. In the Edit Stream Group dialog box, select the streams for this group, either
by typing in the stream numbers (one per line) or by clicking on streams in
the flowsheet. Click OK to close the dialog box.
4. As soon as you finish creating the group, its name appears under Streams in
the Groups area of the CHEMCAD Explorer. From here, you can right‐click
the group name and select any of the following:
• View/Edit: Open the Edit Stream Group dialog box, where you can add
or delete stream numbers to include in the group.
• Select Streams: Highlight the group’s streams on the flowsheet.
• Rename: Open the Rename Group dialog box, where you can type a new
name for the stream group.
• Copy: Open the Copy Group dialog box, where you can type a new
group name to make an exact copy of the stream group. After you click
OK, you can then edit the new copy of the group to fit your needs.
• Delete: Remove this stream group from the simulation. If you’re sure
about deleting the group, click Yes in the dialog box that appears.
• Composition: Run a stream composition report for the streams in the
group, using the Stream Composition property set.
• Properties: Run a stream properties report for the streams in the group,
using the currently active Stream Reports property set.
Note: The commands to create, view, edit, and remove stream groups are also
offered on the Report menu, under Stream Reports.
UnitOp-based Reports
CHEMCAD can also run reports to analyze UnitOp data. To access these reports,
select the appropriate item from the Report menu. The results will display in either
WordPad or Excel, depending on how you’ve configured CHEMCAD to handle text
reports.
Select UnitOps
To run a report that covers just the Unit Ops you specify, select Report > UnitOps >
Select UnitOps. In the Select UnitOps dialog box, specify the UnitOps you want to
Output and Reports
include in the report, either by typing in the UnitOp ID s(one per line) or by clicking
on UnitOps in the flowsheet. Click OK to close the dialog box and display the report.
If you select a UnitOp icon before running the report, the data will display
without further input.
Spec Sheet
This command exports detailed information about a UnitOp into a preformatted
Excel worksheet. This report is useful for tasks such as soliciting a manufacturing
quote for a piece of equipment.
• To create a spec sheet for all UnitOps on the flowsheet, select Report > Spec
Sheet > All Units.
• To create a spec sheet only for specific UnitOps, select Report > Spec Sheet >
Select Unit. Choose the UnitOps you want to include in the Select UnitOps
dialog box, either by typing in the UnitOp IDs (one per line) or by clicking on
UnitOp icons in the flowsheet. Click OK to close the dialog box and display
the spec sheet.
• For a single UnitOp spec sheet, you can select the UnitOp icon before
running the report; Excel will open and the data will display without further
input.
Note: For spec sheets that include multiple UnitOps, CHEMCAD creates a separate
worksheet for each UnitOp’s data within the Excel file that CHEMCAD creates.
Distillation
To run a distillation report, select Report > Distillation and then select one of the
following:
• Column Profiles: Generates a report detailing temperature, pressure, and
flow rate for a distillation column
• Tray Compositions: Creates a report that shows the vapor flow rate, liquid
flow rate, and K‐value of each component on each stage of a distillation
column
• Tray Properties: Reports on currently selected stream properties for each
stage of a distillation column
• Tower Mass Transfer (SCDS): For an SCDS distillation column that uses a
mass transfer model, provides mass transfer coefficients, height of transfer
units, and estimated height of theoretical plates (HETP)
• Dynamic Column History: Provides data from a single dynamic run of a
column (described in detail in Chapter 7, Building and Using a Dynamic
Simulation)
Output and Reports
• Column Diagnosis: For columns that have not successfully converged,
provides recommendations for changing column settings to achieve
convergence
UnitOp Groups
For UnitOp reporting, you can create custom UnitOp groups within a simulation.
Much like their stream‐based counterparts, UnitOp groups can save you time and
effort when requesting reports; in addition, you can use these groups when running
your simulation, to isolate and run only selected UnitOps for diagnostic or other
reasons.
Note: Because of this other functionality of UnitOp groups, the order in which you
list UnitOp IDs when setting up these groups is important.
The quickest way to set up any group is to use the CHEMCAD Explorer. Follow
these steps to create a UnitOp group:
1. In the CHEMCAD Explorer pane, under Groups, right‐click the UnitOps
item and select New.
2. In the New Group dialog box, replace the default name (such as Group 1)
with a descriptive name for your UnitOp group and then click OK.

Figure 8-10: Naming the new UnitOp group
3. In the Edit UnitOp Sequence Group dialog box, select the UnitOps for this
group, either by typing in the UnitOp IDs (one per line) or by clicking on
UnitOp icons in the flowsheet. Add UnitOps in the order they run in the
simulation. Click OK to close the dialog box.
As soon as you finish creating the group, its name appears under UnitOps in the
CHEMCAD Explorer. From here, you can right‐click the group name and select any
of the following:
• View/Edit: Open the Edit UnitOp Sequence Group dialog box, where you
can add or delete Unit Ops or reorder the existing list.
• Rename: Open the Rename Group dialog box, where you can type a new
name for the group.
• Copy: Open the Copy Group dialog box, where you can type a new group
name to make an exact copy of the UnitOp group. After you click OK, you
can then edit the new copy of the group to fit your needs.
Output and Reports
• Delete: Remove this UnitOp group from the simulation. If you’re sure about
deleting the group, click Yes in the dialog box that appears.
• Run: Run the simulation only for those UnitOps included in this group.
• View: Display a summary report of the UnitOps included in this group.
• Specifications: Bring up the UnitOp specification dialog boxes for each item
in the UnitOp group, starting with the first UnitOp listed.
Note: The commands to add, edit, and remove UnitOp groups are also offered on the
Report menu under UnitOps.
Flowsheet-based Reports
In addition to reports that focus on particular UnitOps and streams, CHEMCAD
offers text reports that provide information about the simulation as a whole. To
access any of these reports, select the appropriate item from the Report menu.
Topology
This report provides a listing of all UnitOps in the flowsheet, as well as all stream
origins and destinations.
Thermodynamics
This report lists all components used in the simulation and provides vital
information about the thermodynamics methods used.
Mass and Energy Balances

In addition to mass and energy balances, this report gives the order in which
UnitOps are calculated, calculation modes used, and information about recycle
loops, cut streams, and convergence.
Dynamics Reports
The Report menu provides access to the Batch Results and Dynamics commands,
which provide reports about non‐steady‐stream processes.
Batch Results
This report summarizes the results of a batch distillation column simulation at the
end of each operating step.
Dynamics
You can access three different reports by selecting Report > Dynamics: Dynamic
Column History, Dynamic Stream History, and Dynamic UnitOp History. These
reports are described in detail in Chapter 7, Building and Using a Dynamic Simulation.
Output and Reports
Consolidated Reports and the CHEMCAD Report Writer

You can run any combination of the text‐based reports described above as a single
operation, by selecting Report > Consolidated Report. This brings up the Report
Writer dialog box.

Figure 8-11: The CHEMCAD Report Writer
From here, you can click Generate to bring up a default consolidated report that
includes topology, convergence, mass and energy balances, and the other reports
listed in the dialog box’s left column. If this report is adequate to your needs, simply
click Return to CHEMCAD after generating the consolidated report, to close the
Report Writer dialog box.
If you want something other than the default consolidated report, you can also
use the Report Writer to customize which individual reports to include, what order
to put them in, which flowsheet elements to include, and much more. You can fine‐
tune your report settings without closing this dialog box, and then save your report
configuration with a new name so that you can run it again in the future.
Choosing and Ordering Report Sections

To customize your Consolidated Report, first decide which report sections you want
to include. The Current Report Sections area lists items in the order they will appear
when you run the Consolidated Report.
If your wish list of report sections looks largely like the default list shown in
Figure 8‐11, you can begin with that list and make some changes; if not, you can start
with a blank slate and build your Consolidated Report one report section at a time.
You can do any of the following to alter the existing section list:
• Add a section by double‐clicking any item in the Add New Report Section
area of the Format tab. The new item appears at the end of the report list.
Output and Reports
• Remove a section by selecting it in the Current Report Sections list and then
clicking Delete.
• Move a section to a different position within the Consolidated Report by
selecting it in the Current Report Sections list and then clicking the Up or
Down button as needed.
If you prefer to build the section list yourself, you should access the Report
Writer by selecting Report > New from the main CHEMCAD menu. This brings up
the Report Writer screen with a blank left column, ready for you to add just the
report sections that you want in whatever order you choose.
Selecting Flowsheet Elements

To select flowsheet elements for inclusion in a Consolidated Report, click the Select
Streams & UnitOps tab within the Report Writer. This tab, like the Format tab, is
visible only when Consolidated Report (or the report name) is selected in the left
column of the Report Writer screen.
Initially, the Select Streams and Select UnitOps check boxes on this tab are
empty, and the All Streams and All UnitOps check boxes are checked and disabled.
To exclude streams or UnitOps from your report, first check the appropriate box
at the top of the tab; this enables the other options. You can click Select From
Flowsheet to select streams or UnitOps using your mouse, or clear the All Streams
or All UnitOps box to access options for selecting flowsheet items by types or user‐
created groups.
Formatting Report Sections

Certain report sections that you can include in a Consolidated Report have
formatting options that you can change before running the report. These options
include:
• For UnitOps, a section‐specific UnitOps selection tab and the option to limit
the number of columns for Excel report output
• For Stream Properties, a section‐specific stream selection tab and the option
to change the default list of stream properties to include in the report
• For Stream Composition, a section‐specific stream selection tab, the option to
change the default flow options, and alternative settings for composition data
format and precision
• For Particle Size Distribution, a section‐specific stream selection tab
• For Tray Profile, a section‐specific UnitOp selection tab and an option to
change the default flow units
• For Heat Curves, a section‐specific UnitOp selection tab and the option to
choose a cutting method and number of cut points
Output and Reports
Naming the Report and Choosing a Destination

When you finish customizing a Consolidated Report—particularly if you’ve done a
significant amount of customization, or if you suspect you’ll want to run the same
report parameters again—you should consider saving the report for future use.
To do this, first give the report a distinctive name using the Report Name field.
This field is visible in the right portion of the Report Writer dialog box when you
click the top‐level item under Current Report Sections.
Note that Consolidated Report is the default report name; when you type a new
name as in Figure 8‐12, both the top‐level item on the left and the title over the right
portion of the dialog box change to reflect the report name.

Figure 8-12: Typing a new name into the Report Name field
Once you have named the report, you can click Save to save the report locally
(that is, only for this simulation), or click Save As to save the report under My
Simulations\My Reports\Global Reports. Saving in the Global Reports directory
makes the report available to any simulation you may open in the future.
To generate a report that you have saved locally, select Report > Simulation
Reports; select the report by name and click Generate Report. Other options here are
Edit to open the report in the Report Writer, Export to copy it to a global location, or
Delete to remove it from the menu.
Output and Reports

Figure 8-13: Generating a report that has been saved locally
Note that to generate or access a globally‐saved report, you can select Report >
Global/Pool Reports.
Graphical Reports
In addition to text‐based reports, CHEMCAD offers a wide variety of graphical plots
that you can view onscreen or print for review.
Thermophysical Data Graphs

CHEMCAD offers a number of graphical reports that relate specifically to the
selected components and thermodynamics options. To access any of these plots,
select the appropriate item from the Plot menu.
TPXY
This selection generates vapor‐liquid equilibrium curves between any two
components, with an optional third component. You can include TPXY, TXY, activity
coefficient, and fugacity coefficient curves.
Binary LLE
This selection generates liquid‐liquid equilibrium curves between any two
components.
Binodal Plot
This selection generates a ternary phase diagram showing the distribution of three
selected components in two liquid phases, including tie lines and plait point.
Binodal/Residue Curves
This selection creates a plot that combines the curves from a binodal plot and a
residue curve plot. This is useful when working with heterogeneous azeotropic
distillation.
Residue Curves
This selection generates and plots a graphical display of distillation zones,
azeotropes, and residue curves associated with a user‐specified ternary mixture.
Output and Reports
Flowsheet-based Graphs
To view graphical reports that reflect your overall simulation, select one of the
following from the Plot menu:
• Stream Properties: Plots one selected stream property for a selected stream in
the flowsheet
• Phase Envelopes: Plots a phase envelope for a given stream, highlighting the
critical point of the mixture; can include plots at vapor fractions other than 0
(bubble point curve) and 1 (dew point curve)
• Composite Curves: Plots composite heat curves for the entire flowsheet, as
well as optional heat curves for individual UnitOps
• Pseudocomponent Curves: Displays a plot of one or more distillation curves
for a stream
UnitOp-based Plots
CHEMCAD offers several plots that display data for a single UnitOp. To access any
of these plots, select Plot > UnitOp Plots and then select one of the following
options.
Column Profiles
This selection plots compositions, temperature, and flow profiles for distillation
columns.
Heat Curves
This selection plots heating and cooling curves for a selected heat exchanger.
Plug Flow Reactor Profile

This selection plots the temperature or composition profiles along the axial length of
a kinetic plug flow reactor.
Pipe Profile
This selection plots fluid properties for pipe UnitOps along the axial length of the
pipe. This plot requires that the pipe contain multiple segments.
Controller Convergence
For controllers that have not converged, this plot enables you to diagnose the
controller behavior that is preventing convergence. The plot shows how the
controller error function changes with iteration.
Output and Reports
Dynamic Plots
CHEMCAD offers a series of plots for use with dynamic operations. Select Plot >
Dynamic Plots to access any of six graphical dynamics reports.
These plots are described in detail in Chapter 7, Building and Using a Dynamic
Simulation.
User-specified File
If you have customized CHEMCAD using VBA, C++, or other programming
languages, you can save plot data into a text file and use this feature to display that
data as a curve.
Select Plot > User Specified File to bring up a message box that provides
instructions on how to format the text file. Click OK to continue to an Open dialog
box, where you can select the text file you want to use. When you click Open, the
curve is plotted and displayed.
Printing CHEMCAD Reports

You can print any text report that you produce using CHEMCAD, from within the
program that you have selected to view the report.
The specific printing options differ somewhat from one program to another, but
you can bring up the main Print dialog box in Word, WordPad, or Excel by selecting
File > Print. Each of these programs also offers a Print button on the toolbar for your
convenience.
For graphical reports, you can print directly from CHEMCAD. With a plot
displayed, select File > Print, or click the Print button on the toolbar. Plots are set up
to print in landscape (horizontal) orientation, as this is the best fit for the horizontal
plot layout.
Process Flow Diagrams

CHEMCAD provides easy‐to‐use tools for creating printed process flow diagrams.
You can add various types of databoxes to accompany your flowsheet, and then
selectively view and print groups of items, including databoxes.
Flowsheet Databoxes
CHEMCAD offers four types of databoxes:
• Stream Box: Lists the streams that you select in a single table, along with the
stream properties that you choose to include
• UnitOp Box: Generates a separate databox for each selected UnitOp
• TP Box: Generates separate summary databoxes for selected streams
• Excel Range Box: References a range of cells from an Excel worksheet
Output and Reports
Stream Boxes
To create a stream databox, start by selecting Format > Add Stream Box. The flyout
menu offers the same options as you saw for running a Stream Properties report:
Select Streams, All Streams, Feed Streams, Product Streams, and Unit Streams.
After you have selected the streams to include, the Select a Property Set dialog
box displays. The property set you choose here (along with any changes you make to
that property set) determines which properties are included in the resulting stream
databox.

Figure 8-14: The Select a Property Set dialog box
In this standard property selection dialog, you can add, copy, or edit a property
set, or simply select an existing set from the list at left. When you click OK, the
stream databox with the selected streams and properties appears on the flowsheet.
Once you have created a stream databox, you can move, stretch, or resize it using
your mouse. You can also edit the contents of the databox by right‐clicking the box
and selecting Edit Databox.
Output and Reports

Figure 8-15: Using the Edit Databox command to change stream box contents
This brings up a property selection dialog much like the one you used to create
the databox, with the title Select New Set or Edit Current Databox Set. Simply add or
delete properties here as appropriate, then click OK to return to the flowsheet and
see your stream databox updated.
UnitOp Boxes
To create a UnitOp databox, simply select Format > Add UnitOp Box, and then
either enter UnitOp IDs in the Select UnitOps box click on the UnitOp symbols on
the flowsheet. To include all UnitOps, click anywhere in the workspace and then
press [CTRL‐A].
When you complete your selections and click OK, the UnitOp databox appears
on the flowsheet.
TP Boxes
CHEMCAD can create databoxes called TP boxes that display any combination of
temperature, pressure, and flow rate for all streams or selected streams on a
flowsheet.
To add TP databoxes, select Format > Add TP Box. In the TP Box Settings dialog
box, first select an option at the top, to determine whether to add TP boxes for all
streams or only for the streams you select.
In the Display column, select items from the drop‐down list in each field to
determine which stream properties to display and in what order. Use No selection
as appropriate if you want to display fewer than four properties.
In the Number format column, make a selection in each field to determine how
numbers will display in the TP boxes. In the Digits column, type the number of
digits to display after the decimal point. You can also choose whether to display
stream IDs (enabled by default) and engineering units.
Output and Reports
The Preview box displays a dynamic sample of how the items you’ve selected
will appear in the TP boxes. Note that the preview area does not reflect any changes
you may have made to your default font size or style.
When you finish making your selections in the TP Box Settings dialog box, click
OK. If you’ve chosen to make TP boxes for all streams, the TP boxes will appear on
the flowsheet right away. If you’ve opted to select the streams from the flowsheet,
you’ll see a Select Streams dialog box; type the stream numbers (one per line) or click
on the stream lines in the flowsheet to select streams, and then click OK to create the
TP boxes.

Figure 8-16: TP boxes added to a simple flowsheet
Excel Range Boxes

An Excel range box displays dynamic data from a specified cell range in a specified
Excel worksheet. To create an Excel range box, follow these steps:
1. Start by selecting Format > Add Excel Range. This brings up the Excel
Databox Settings dialog box.
2. Click Browse to navigate to the folder where the Excel workbook resides,
then highlight the name of the workbook you want and click Open.
3. In the Worksheet name field, type the name of the relevant worksheet within
the workbook that you’ve indicated.
4. In the center portion of the dialog box, specify the starting and ending
column and row coordinates that you want to reference within the selected
worksheet.
5. In the lower portion of the dialog box, change any formatting settings as
desired and then click OK to create the databox.
Output and Reports
An Excel range box is a dynamic link between CHEMCAD and the Excel
worksheet. As data is updated and saved in the selected cell range, the range box can
automatically update to reflect those changes. To view the most up‐to‐date data in
your Excel range boxes at any time, select View > Refresh Data Boxes.
Printing a Process Flow Diagram

When you use the Print command on the main CHEMCAD screen, the result is a
verbatim reproduction of your visible workspace.
If you’re zoomed close in to one portion of your flowsheet when you print, you’ll
get a close‐up printout that does not include the rest of the flowsheet. If you’ve
hidden all of your stream and UnitOp IDs to keep them out of your way while you
fix a problem, those items will not appear on the printout. If the Palette pane is
covering up the product streams coming from one of your UnitOps, those product
streams won’t be on the printout either.
For this reason, the first thing you should do when you’re ready to print a
process flow diagram is to decide what needs to be included on the printout. If you
need the entire flowsheet to appear on the printed diagram, select View > Zoom
Options > Zoom to Fit, or zoom manually if you prefer. You may want to hide or
unpin one or more panes as well, to give yourself more workspace while you
prepare to print.
Next, consider whether your process flow diagram should display UnitOp or
stream databoxes, text notes, or other items in addition to the flowsheet itself. If you
have already created the needed items, make sure that they are placed where you
want them.
When all of the items you want to print are in place, check once more to ensure
that everything falls within the currently displayed CHEMCAD workspace. Then
select File > Print, or click the Print button on the toolbar. This brings up the Print
dialog box, where you can select printing options or simply click OK to print the
process flow diagram.

Chapter 9
Customizing CHEMCAD
As you become more familiar with the way that CHEMCAD works and the various
options and tools that are available, you may want to make your own additions—
either for specialized items or for those you use frequently. You can customize
CHEMCAD in several ways that save you time by streamlining and simplifying
your workflow. These include:
• Creating and using stream and UnitOp templates
• Adding custom components to CHEMCAD’s component database
• Defining custom thermophysical rules
• Making your own UnitOp symbols to add to existing or custom palettes
• Building custom UnitOps
• Creating custom dialog boxes for UnitOp settings
• Customizing costing calculations
This chapter discusses all of these types of customization, starting with the
simplest procedures and then moving on to more complex customizations that
require some programming experience.
Flowsheet Templates
One of the most effective ways to save time when creating CHEMCAD simulations
is to make use of stream and UnitOp templates. A template is simply a set of
characteristics, which you assign a name and save for later use. When you set up
stream or UnitOp specifications that you know you’ll need to recreate in the future,
you can create a template of that stream or UnitOp. You can then duplicate that item
Customizing CHEMCAD
within the same simulation—or in any other simulation—with just a few mouse
clicks.
Creating a Template
To create a stream template, first create the stream you want to clone and give it all
of the characteristics you want to include in the template.
Then find this stream on the CHEMCAD Explorer’s Simulation tab. Expand the
Flowsheet item, then expand the Streams item, and finally double‐click the
applicable stream ID. This brings up an item called Save. Double‐click the word
Save to bring up the Enter Template Name dialog box, then type a name for your
new stream template and click OK. The new stream name is now listed beneath the
Save item.
To create a UnitOp template, select the appropriate UnitOp ID in CHEMCAD
Explorer, and then follow the same procedure used to create a stream template.
Viewing a Template’s Properties

To see what specifications an existing template includes, look it up in the
CHEMCAD Explorer. Expand the Templates item, then expand the UnitOps item,
and finally expand the name of the relevant UnitOp type. For example, if you’re
looking up a template that you created for a type of pump that you frequently use,
expand the Pump item in the CHEMCAD Explorer.
When you find your template, simply click the template name to open its
specifications dialog box.
Applying a Template
To apply a stream template, first expand the CHEMCAD Explorer item for the
stream to be affected, either by clicking the plus sign to its left or by double‐clicking
the stream name.
When the stream item is expanded, you’ll see the Save item below it, followed by
the names of all the stream templates that you have created. Double‐click the name
of the template you want to apply, then click OK to confirm that you want to apply
this stream template.
Use the same procedure for a UnitOp template, selecting the UnitOp to be
affected and then expanding it in the Explorer to apply the template.
Renaming or Deleting a Template

To rename a template, simply find it under Templates in CHEMCAD Explorer,
right‐click the template name, and select Rename. Type the new name and click OK.
This changes the template name throughout CHEMCAD Explorer.
The procedure for deleting a template is similar to renaming a template. Again,
find the template you want under Templates, right‐click its name, and select Delete.
Customizing CHEMCAD
Click OK to confirm that you want to delete this template. The template name
disappears from CHEMCAD Explorer, but streams or UnitOps that were specified
using the template are not affected in any way.
Note: Any stream or UnitOp template that you create is available for use with all
other simulations on the same installation of CHEMCAD, until and unless you
delete the template.
Creating Custom Components

The CHEMCAD component database places detailed information about thousands
of chemicals at your fingertips. If for any reason you find that you need to use a
chemical component that does not match any item currently in the CHEMCAD
database, you can create your own component for use with your simulations.
You can create a single component, define a range of pseudocomponents, or
import a component’s physical properties from an external source. These procedures
have similar aims, but differ significantly from one another.
Adding a Single Component

Creating a pure component in the CHEMCAD component database is a two‐part
task. You must first create the component and then regress data into the component.
Creating the Component

To create a new custom component, you can use any of five different estimation
methods:
• Create a hydrocarbon pseudocomponent. This is treated like a pure
component in that certain aspects of how it behaves or reacts are known.
• Use the Joback/Lydersen method. With this method you indicate basic
characteristics, and select molecular groups (known as Joback groups, called
Group Assignments in CHEMCAD) from a list, to indicate how many of each
molecular group are present in the component.
• Use the UNIFAC method. This method is similar to Joback/Lydersen, except
that the group list is more specialized toward organic components.
• Create a combustion solid. This method is used to simulate solid
components for which an elemental analysis and heating value are known,
e.g., coal.
• Create an electrolyte component. This method creates a component that you
can subsequently use in an electrolyte simulation.
Customizing CHEMCAD
The procedure for creating a pure component is as follows:
1. Select Thermophysical > Component Database > Create New Component.
This brings up the New Component dialog box.

Figure 9-01: The New Component dialog box
2. Give the new component a descriptive name; it is strongly recommended that
you make this name unique. All other characteristics here are optional, except
for normal boiling point, which is required for the pseudocomponent
method.
3. Select a Correlation option to indicate which of the above methods you will
use, and click OK to continue.
4. The dialog box that appears next depends on the Correlation that you
selected:
• Pseudocomponent brings up the Hydrocarbon Correlation dialog box.
• Group contribution – Joback brings up the Group Assignments dialog box.
• Group contribution – UNIFAC brings up the New Component UNIFAC
Groups dialog box.
• Combustion solid brings up the Combustion Solid dialog box.
• Electrolyte brings up the Electrolyte Data dialog box.
Select the appropriate options for your new component and specify as many
characteristics as you like, as accurately as possible. Click OK to continue.
5. In the Select Destination Database dialog box, you will see no databases listed
if this is your first time to add a component. If this is the case, click New to
bring up the Manage Component Databases dialog box.
Customizing CHEMCAD

Figure 9-02: The Manage Component Databases dialog box
6. Normally, you’ll need to click Create, which brings up the Save As dialog
box. Navigate to the location you want for your custom component database,
give the database a name, and click Save. If you want to add a database that
someone else has created (generally in a network location), you can click
Connect, which brings up an Open dialog box; navigate to that database’s
location, highlight the database, and click Open.
7. The Manage Component Databases dialog box now lists the database that
you created or selected. Click OK to continue.
8. In the Select Destination Database dialog box, the new database you have just
named is now listed; highlight it and click OK.
9. The View/Edit Component Data menu now appears. Click any item on the
menu to access a dialog box with options for defining your new component.
After defining as many characteristics as possible, click Exit to close the
menu.
The new component is now available to add to your current simulation and all
future simulations. To return at any time to make changes to a user‐defined
component, do one of the following:
• Select Thermophysical > Component Database > View/Edit Database
Component to bring up the Select Single Component dialog box, which lists
all available components. Highlight the component you want in the list and
click OK to bring up the View/Edit Component Data menu.
• Click Component List on the toolbar (or select Thermophysical >
Component Database > View/Edit Simulation Component) to bring up the
list of components in the current simulation. Double‐click the component you
want in the list to bring up the View/Edit Component Data menu.
Customizing CHEMCAD
Regressing Data into the Component

Data regression is the process of fitting experimental data points to a polynomial
equation form, so that the individual error of each data point is minimized.
Data regression is only relevant to temperature‐dependent properties such as
heat capacity, density, and vapor pressure. CHEMCAD uses these polynomial
equation fits to calculate the properties of a component at any given temperature.
To regress data into a component that you have created, follow these steps:
1. Select Thermophysical > Component Database > Component Property
Regression. This brings up the Select Regression Data Set dialog box.

Figure 9-03: The Select Regression Data Set dialog box
2. Select the user‐added component that you want to regress and click New.
This brings up the Edit Regression Set dialog box.

Figure 9-04: The Edit Regression Set dialog box
Customizing CHEMCAD
3. Select a regression type and provide a descriptive name for the data
regression, then click OK. This brings up a dialog box that displays
parameters for the selected regression type.
4. Verify the data on this dialog box, making additions or changes as necessary,
and then click OK. This brings up a dialog box for data entry.
5. Enter your experiential data points in the cells provided. You can enter a
value in the Weight_factor column to weight the regression toward one or
more data points. When you have entered all of your data points, click OK.
Note: You can paste a contiguous range of cells from an Excel worksheet into the
cells in this dialog box.
6. The regression data is displayed in a tab in the main CHEMCAD window.
Another tab displays the regression results in graphical format. Review the
data and plot, and decide whether the regression adequately represents your
experimental data.
7. A dialog box appears, asking how you would like the changes to be applied
to existing simulations. Choose an option and then click OK.
8. Repeat this procedure as needed to regress other properties for your
component.
Pseudocomponent Range
Using a pseudocomponent curve—another term for the distillation curve portion of an
assay—you can cut a hydrocarbon stream into pseudocomponents, or fractions. A
pseudocomponent represents a group of components that boil within a narrow
temperature range. Pseudocomponent ranges are used in CHEMCAD to model
hydrocarbons.
When you define a pseudocomponent range for a stream, CHEMCAD creates
entries in the component database for each hydrocarbon cut, and assigns these
components’ compositions to the stream.
Note: Before you define a pseudocomponent range, make sure that you have
specified in your component list, as appropriate, water and any light ends that exist
in the assay.
1. Select Thermophysical > Pseudocomponent Curves.
2. In the Dist Curve Characterization dialog box, enter stream number(s) and
click OK.
3. In the Hydrocarbon Correlation dialog box, select the appropriate
correlations for your curve, or use the default selections and click OK.
4. This brings up the Curve Temperature Cut Ranges dialog box. For each cut
range that you want to define, provide a beginning and ending temperature,
Customizing CHEMCAD
and enter the number of points that you want to define as discrete
pseudocomponents within that range. Click OK to continue.
5. In the Bulk Properties dialog box, specify a distillation curve type and enter a
total flow rate and bulk gravity for the stream. You can make other entries
here as needed, but only these three items are required. Note that if you have
viscosity data that you want to use, you must check the Viscosity box here.
Click OK to continue.
6. In the resulting dialog box, enter the distillation curve from your assay,
specifying the volume percentage and boiling temperature for at least five
data points. Click OK to continue.
7. The next dialog box is optional. Enter a gravity curve from your assay, listing
the volume percentage and specific gravity for at least five data points. Click
OK to continue.
8. The next dialog box is also optional. If you have light ends and water defined
in your assay, enter volume percentage data here for all relevant components.
9. If you checked the Viscosity box on the Bulk Properties dialog, you will now
see the Viscosity Data dialog box. Enter your viscosity data and click OK.
10. This brings up the Edit Distillation Curves menu, shown in Figure 9‐05.

Figure 9-05: The Edit Distillation Curves menu
11. Click Save and Exit. The pseudocomponent properties now display in a tab
in the main CHEMCAD window. You can review and print these results, and
leave the tab open as long as you like. To return to the main workspace and
your flowsheet, simply click the far left tab, which displays the name of your
simulation.
12. To see the list of pseudocomponents that you have created, edit the
properties for the stream you selected. The pseudocomponents will be listed
after pure components, with names that begin with NBP.
Importing a Neutral File

You can also add a component to the database by importing its physical properties
from an external data source. This procedure is known as neutral file import.
For detailed information about importing and using a neutral file, see the
CHEMCAD Help system.
Customizing CHEMCAD
Customizing Thermodynamics
Occasionally, you may find that none of the thermodynamic models built into
CHEMCAD serve your needs for a particular simulation. If this should happen, you
can take one of two approaches to handling thermodynamics for the simulation:
either create your own K‐value or enthalpy model or create your own mixing rule.
Creating a Custom K-value or Enthalpy Model

The K‐value for any component is a ratio that reflects the amount of that component
present in vapor and liquid phases under given conditions. CHEMCAD uses K‐
values to calculate vapor‐liquid equilibrium in streams and in UnitOps.
An enthalpy model calculates the heat content of a system under given
conditions. Enthalpy models are used to calculate the heat balance in CHEMCAD
simulations.
If you have a K‐value or enthalpy method that you’d like to use, you can write
C++ code to introduce your model into the CHEMCAD system. A detailed
description of how to create custom K‐values and enthalpy models is available in the
User‐added Modules Guide, which is available on the Chemstations website and on the
CHEMCAD installation CD‐ROM.
When you’ve successfully added a custom K‐value method, you can select it on
the K‐value Models tab of the Thermodynamic Settings dialog box, by using the
Global K‐value Option setting called ADDK.

Figure 9-06: Selecting the ADDK K-value option
After adding a custom enthalpy model, you can select it on the Enthalpy Models
tab of the Thermodynamic Settings dialog box, by using the Global Enthalpy Option
setting called ADDH.
Customizing CHEMCAD

Figure 9-07: Selecting the ADDH enthalpy model
Creating a Custom Mixing Rule

A mixing rule determines how CHEMCAD calculates the properties of a mixer,
based on the properties of its pure components. You can create custom mixing rules
for any of the selections listed on the Transport Properties tab, either using VBA as
described in the following section or using C++.
Visual Basic Applications (VBA)

You can customize CHEMCAD using Visual Basic Applications, or VBA. The
CHEMCAD Explorer’s Visual Basic tab provides access to the following types of
customizable items:
• Reactions
• Properties
• UnitOps
If you have written code in VBA that you would like to make available in
CHEMCAD, you can insert that code into one of the templates that CHEMCAD
provides, or use any of these templates as a starting point and launch a VBA editor
from within CHEMCAD.
Defining a Reaction, Mixing Rule, or UnitOp

To define a custom reaction, mixing rule, or UnitOp using VBA, follow these steps:
1. Click the Visual Basic tab in CHEMCAD Explorer and expand the relevant
item: Reactions, Properties, or UnitOps.
2. Double‐click the relevant template item to open the VBA editor.
Customizing CHEMCAD
3. Copy the existing subroutine and paste the code below the example in the
code window. Rename the new subroutine copy.
4. Edit the new subroutine as needed to achieve the result that you want.
5. Return to CHEMCAD by either of two methods:
• Use [ALT‐TAB] or the Windows taskbar, leaving the VBA editor window
open.
• Click the View CHEMCAD button at the far left end of the VBA editor’s
toolbar to close the editor window.
Note: You can also use the [ALT–F11] key combination to toggle between CHEMCAD
and the VBA editor.
6. Save the current CHEMCAD simulation, then expand the relevant
CHEMCAD Explorer item again to see your newly defined item in the list.
Using a VBA-defined Reaction

Once you have defined a new reaction, you can use it for a kinetic or batch reactor:
1. Find the Vessel Reactor or Kinetic Reactor symbol on the palette, and drag a
copy onto the flowsheet. Add and specify streams for this UnitOp as
appropriate.
2. Double‐click the icon to define reactor specifications. Make the following
selection to use your VBA‐defined reaction.
• Vessel reactor: After specifying the reactor’s initial charge, you’ll see the
Vessel Reactor General Information dialog box. On the General tab, select
the kinetic rate expression option called Define each reaction.
• Kinetic reactor: On the General Specifications tab of the Kinetic Reactor
dialog box, select the kinetic rate expression option called Define each
reaction.
3. For each reaction that you define, you’ll enter data into a Kinetic Data dialog
box. Choose the Kinetic Rate Expression option called User ‐ VBA. This
brings up a drop‐down list to the right of the Kinetic Rate Expression field,
where you can choose a user‐defined reaction. Select the appropriate option
for each reaction that you define for this UnitOp, and then click OK to
continue to the next reaction.
Customizing CHEMCAD

Figure 9-08: Selecting a VBA-defined reaction in the Kinetic Data dialog box
4. When you have defined the last reaction, click OK to return to the main
CHEMCAD window.
Using a VBA-defined Mixing Rule

Once you have defined a new mixing rule, you can include it in your CHEMCAD
simulations:
1. Select Thermophysical > Thermodynamic Settings.
2. In the Thermodynamic Settings dialog box, drop down the list of options for
the mixing rule that you used as a template for your new rule. Select your
rule from the list.
3. Click OK to return to the main CHEMCAD window.
Using a VBA-defined UnitOp

Once you have defined a new VBA UnitOp, you can include it in your CHEMCAD
simulations:
1. Find the VBA UnitOp symbol on the palette, and drag a copy onto the
flowsheet. Add streams into and out of the UnitOp as you normally would.
2. Double‐click the icon to define the UnitOp’s specifications.
3. In the Visual Basic UnitOp dialog box, drop down the Function list to see the
available VBA UnitOps. Select the one you want to use and click OK.
Customizing CHEMCAD

Figure 9-09: Selecting a VBA UnitOp
Creating Custom UnitOp Symbols

The Palette pane displays the default symbol for every UnitOp type available in
CHEMCAD. Right‐clicking the default symbol for any UnitOp opens a sub‐palette
that offers alternative symbols. Some symbols are different only in their appearance,
while others provide a different inlet/outlet configuration from the default symbol.
Some UnitOps have a large number of alternative symbols, while others have only
one or two.
If none of the available symbols meets your needs, you can create a custom
UnitOp symbol for use in CHEMCAD. You determine the symbol’s appearance,
assign it a UnitOp type, and set the number and location of its inlet and outlet ports.
The completed custom symbol becomes part of the sub‐palette for its UnitOp type,
and is available for use in all simulations that you create or edit with this installation
of CHEMCAD.
Users who program custom UnitOps can also create their own symbols for use
with those UnitOps. The tool within CHEMCAD that is used to create all custom
symbols is called the UnitOp Designer.
Starting the UnitOp Designer

To begin designing your custom UnitOp symbol, first open a new or existing
simulation, then select Edit > UnitOp Designer > Edit UnitOp Symbols. This brings
up a separate UnitOp Designer tab in CHEMCAD, and places UnitOp Designer in the
CHEMCAD title bar where the simulation name is usually found.
While the UnitOp Designer tab is selected, all the toolbar commands pertain to
the UnitOp symbol you are creating, not to the simulation that is currently open.
You can switch at any time to the simulation tab, and switch back later to the UnitOp
Designer to continue your work there.
Drawing and Sizing the Symbol

The first step in creating a custom UnitOp is to draw the symbol that will represent it
on the UnitOp palette.
Customizing CHEMCAD
The UnitOp Designer toolbar offers the following tools for creating your new
symbol:
• Basic drawing shapes: Line, Arrow Line, Polygon, Ellipse, Rectangle, and
RoundRect
• The TextBox tool, for adding text to your UnitOp symbol
• The Rotate, Flip, and Group tools, for manipulating drawn objects
• The Align and Space tools, for placing drawn objects more precisely
• Tools for ordering objects that overlap
Using these tools, create the symbol you want to represent your new UnitOp.
Note that in some cases, the drawing tools remain active until you either right‐click
on the workspace or select a different tool. If you create a shape unintentionally,
simply click the shape to highlight it, then press [DELETE].
To ensure that your new symbol is similar in size to other items on the UnitOp
palette, you can “borrow” an existing symbol to get a sense of its scale:
1. Click the simulation tab at the bottom of the workspace.
2. Drag a symbol of the desired size from the palette to the workspace.
3. Right‐click the symbol on the flowsheet and select Copy.
4. Click back to the UnitOp Designer tab.
5. Right‐click any blank area and select Paste.
You can now draw your new symbol to a scale that matches this symbol. Be sure
to delete the borrowed symbol, along with any drawing objects that you do not want
to include, before continuing.
Saving the Symbol Drawing

When you have created your new UnitOp symbol, you will save it as a composite
shape before continuing to the next step.
Select Edit > UnitOp Designer > Add Ports. This brings up the Save File Before
Adding Ports dialog box, which prompts you to name the file with a .sid extension.
The default location for storing composite shapes used in custom UnitOps is My
Simulations\Symbols. Name the file and click Save to continue.
The first time you use the UnitOp Designer feature, you will see an informational
message instructing you to enable the Stream Ports toolbar. To access the toolbar
settings, select View > Toolbar; then check the box for Stream Ports and click OK.
Once you have enabled the Stream Ports tools, they will remain enabled until
you disable them again.
Customizing CHEMCAD
Adding and Locating Ports

Now that you have created a composite shape to represent your new UnitOp, you
need to place and specify the desired number of inlet and outlet ports.
Before you begin, be sure that you know how many inlet and outlet ports the
desired UnitOp type is set up to use. The number of ports you add will need to be
compatible with the UnitOp’s configuration.
To start adding ports, click the blue Add Input Ports button on the toolbar, then
click on the outside edge of your composite shape where you want an inlet to
appear. A small blue dot will appear to mark the port’s location. Continue in this
way until you have the desired number of inlet ports for your UnitOp.
Repeat this process with the red Add Output Ports button, placing the desired
number of outlets on your UnitOp.
To adjust the position of a port, click the Select tool (the button with the large
arrow) and then click a port to highlight it. You can select a single port to move or
delete the port, or select multiple ports to align them with one another.
Note: Placing ports precisely on a symbol outline can be challenging when done with
a mouse. Alternatively, you can use your keyboard’s arrow keys to fine‐tune the
position of selected ports.
Specifying Ports
Once the ports are all in the correct locations, you can specify them as desired. There
are two specifications available for UnitOp ports: Index and Link Direction.
The Index setting determines the order in which the ports will be calculated
within the UnitOp. By default, the first inlet port that you add is assigned index 1,
the second is assigned index 2, and so forth; outlet ports are also numbered in this
way.
The Link Direction setting is optional. When specified, it determines the
orientation of the stream segment entering or exiting a particular port. Link
orientations are given as cardinal directions. For example, you may want all the inlet
ports on the left side of a column to enter horizontally from the left, or the outlet port
on the bottom of a vessel to exit downward, regardless of where connecting UnitOps
are located.
To change the assigned order of a port or specify its link direction, right‐click the
port and select Port Identification.
The Select New Port Index dialog suggests a new Index value, which you can
keep or change. To specify the direction of stream entry or exit from the port, select
the desired direction from the Link Direction drop‐down list. When you have
finished specifying the port, click OK to close the dialog box.
Customizing CHEMCAD
It is recommended that you specify (or at least verify) the index setting for each
inlet and outlet port before continuing.
Publishing the UnitOp Symbol

The final step in creating a custom UnitOp symbol is publishing the symbol to the
appropriate UnitOp sub‐palette. To begin this step, select Edit > UnitOp Designer >
Publish UnitOp. This brings up the UnitOp Symbol Properties dialog.
At the top of the dialog, type a name for the new UnitOp symbol. You can use a
standard UnitOp name, such as Compressor or Flash, or provide a unique name. To
ensure that the name displays properly in the palette, keep the name brief—no more
than about 12 characters.
Next, make a selection from the UnitOp Type drop‐down list, to determine how
CHEMCAD will categorize your new symbol. In the space below, type a short
description of the UnitOp.
When you have finished specifying the symbol’s properties, click OK. The Errors
and Warnings pane will display a message: The symbol ‘[name]’ has been published
successfully. You can now go to the palette, right‐click the UnitOp type you assigned,
and see your new symbol displayed on the UnitOp sub‐palette.
To close the UnitOp Designer tool, click the red X on its tab at the bottom of the
CHEMCAD workspace. You will be asked if you want to save changes to your
document; if you have finished working on custom UnitOps for the time being, click
No.
Time-saving Strategies for Creating Multiple Custom Symbols

In some situations, you may want to create two or more custom symbols that are
similar. You might need two symbols that look nearly the same, or perhaps you
want to create two identical symbol drawings with different port configurations.
Instead of starting over for each symbol, you can use existing .sid files to save time
and effort.
Use an Existing Drawing as a Starting Point for another UnitOp

If you need two or more custom UnitOps that are similar in appearance, but not
quite the same, you can clone one custom symbol and make the needed changes for
other symbols.
To do this, first open the UnitOp Designer (Edit > UnitOp Designer > Edit
UnitOp Symbols) and create your first custom UnitOp, as described above. When
you have completed the publishing step, close the UnitOp Designer tab, then open
the UnitOp Designer tool again.
In the toolbar, select File > Open Composite Shapes. This should bring up the
directory where you stored your .sid file after the initial drawing step of your
custom UnitOp creation. Select the desired .sid file and click Open.
Customizing CHEMCAD
The drawing file opens in the UnitOp Designer tab. You can now make any
needed changes to the drawing: add or delete items, resize an item, change text, and
so forth.
When you have finished making changes, select Edit > UnitOp Designer > Add
Ports, and proceed as before. To return to the same starting place again, simply open
the original drawing and repeat the process.
Clone a Custom UnitOp Symbol and Change Port Configuration

If you have just created a custom UnitOp symbol, and want to create an identical
symbol with a different port configuration, you can do this quickly and easily.
As soon as your first symbol is published, simply use the port buttons to place
any additional inlets and outlets, or move the ports to different locations, as
required. Be sure to right‐click and select Port Identification for each new port, and
number your inlets and outlets in the order they are to be calculated.
When your port configuration is set, continue by selecting Edit > UnitOp
Designer > Publish UnitOp. After you specify the symbol’s name, type, and
description, click OK to publish the symbol.
To see the two symbols side by side, click back into the main simulation tab.
Right‐click the relevant UnitOp type to open the sub‐palette, and try placing your
new symbols on the flowsheet. You will see that the port configuration is the only
visible difference between the two symbols.
Saving a Published UnitOp for Later Port Reconfiguration

In some cases, you can anticipate the need to re‐use a custom UnitOp symbol, with a
different port configuration, at a later date. You can save a published symbol,
complete with its port information, to use as a starting point for future custom
UnitOps:
1. After publishing a custom UnitOp, close the UnitOp Designer tab. When
asked “Save changes to UnitOp DesignerX?” click Yes.
2. Give this .sid file a unique name that you will remember next time—e.g.,
“Vacuum Column Template” or “Atmospheric Column with Ports”—and
click Save.
3. When you need another version of this UnitOp with a different port
configuration, launch CHEMCAD and open the UnitOp Designer tool (Edit >
UnitOp Designer > Edit UnitOp Symbols).
4. Select File > Open Composite Shapes, choose the “template” .sid that you
saved before, and click Open. The .sid file will open, although it may not be
visible at this point.
5. Select Edit > UnitOp Designer > Add Ports. The UnitOp you published
before will come into view, with the ports and port settings that you
configured before.
Customizing CHEMCAD
6. Add, move, or reconfigure ports as needed, then publish as usual.
7. If you want to keep this new version as a template for future changes, be sure
to save when CHEMCAD prompts you as you close the UnitOp Designer tab.
Cloning from the Flowsheet with Publish to Palette

In some cases, you may want to capture the appearance of a UnitOp icon on your
desktop and place it in a palette for future use.
For example, you may have flipped a pump icon to place the outlet on the left
side, or rotated a vessel icon 90 degrees to give it a horizontal appearance. Or
perhaps you want to save some of the icons that you imported as part of a
CHEMCAD 6 simulation (if you chose during the import not to use the CHEMCAD
7 icons), so that you can use them for future additions to the flowsheet.
Whenever you want a new custom UnitOp that looks different from an existing
one (either built‐in or user‐created), but has the same port configuration, Use the
Publish to Palette command:
1. Make sure the UnitOp icon you want to put on a palette is visible in the main
CHEMCAD workspace. This may mean opening a former CHEMCAD 6
simulation, or dragging a built‐in or custom UnitOp icon from a palette.
2. If desired, change the UnitOp’s appearance according to your needs. You can
use the drawing tools to embellish the UnitOp symbol; right‐click the UnitOp
and use the Flip, Rotate, Line, or Fill commands; or click and drag to change
the icon’s size or shape.
3. Click and drag to select the UnitOp icon and any drawn additions, then right‐
click and select Publish to Palette.
4. On the Properties dialog, specify the symbol’s name, type, and description.
When you click OK, the new UnitOp symbol is published to the specified
UnitOp subpalette.
Creating Custom UnitOps

If you need a UnitOp that falls outside the range of options offered by CHEMCAD,
you can create a custom UnitOp. The goal of creating a custom UnitOp is to have a
unit where you can enter your own equations to calculate heat and mass balances.
Over the years, CHEMCAD users have created custom UnitOps for purposes as
diverse as membrane separation units, fuel cells, specialized solids handling units,
and crystallizers for the separation of xylenes.
Four items on the All UnitOps palette are dedicated to user‐defined UnitOps.
You can create a custom UnitOp using any of the following four ways:
• Excel UnitOp: Created through a combination of the COM interface and the Data
Map interface
• Calculator: Created using an inline C program
Customizing CHEMCAD
• User‐added module: Created using Visual Studio or another C++ compiler
• VBA UnitOp: Created through the VBA Editor, which is part of CHEMCAD
The basic procedures for creating custom Excel UnitOps are covered in Chapter
10, Data Interfaces. Calculator UnitOps are defined by a programming language
called Parser, the syntax for which is documented in the CHEMCAD Calculator/Parser
Module guide, available on the Chemstations website.
C++ user‐added modules are developed using Microsoft’s Visual C++
development tool, the same tools that were used in the creation of CHEMCAD’s own
UnitOps. The procedures for creating C++ user‐added modules for use with
CHEMCAD are detailed in the User‐added Modules Guide, which is also available on
the Chemstations website.
VBA UnitOps are defined by VBA subroutines, and are described later in this
chapter.
The method you choose is an important first step toward creating a UnitOp, but
the choice is almost entirely up to you. Calculator UnitOps can be quick and easy to
set up, but they can’t do everything the other methods can. The Excel/Visual Basic
approach is very powerful and uses the familiar Visual Basic language for
development. A drawback to this method is that calculation can sometimes be slow
due to the use of Microsoft Excel to do the calculations. The most powerful and
fastest calculating method is the C++ user‐added module method, but if you are new
to C++, it may be challenging to use. VBA UnitOps are as powerful as those created
using C++, and are much easier to build.
Whichever method you use to program the calculations of your UnitOp, you will
likely need to create a dialog box to provide a user interface. A dialog box enables
users to send information into your UnitOp, for example the number of stages for a
distillation UnitOp. No matter what method you use to program your UnitOp, you
will use the Dialog Editor program to create the user interface.
Creating a Custom UnitOp Dialog Box

CHEMCAD uses dialog boxes to set variables for all types of UnitOps. Using the
Dialog Editor program, you can create a custom dialog box for use with any type of
user‐added unit.
You can also edit an existing UnitOp’s specification dialog box—for example to
add text notes, to translate from English to another language, or to limit the UnitOp’s
functionality—although this is not commonly done.
The Dialog Editor program enables you to create and modify dialog boxes,
which are controlled by files with the .MY extension. These files, along with .MAP
files and .LAB files, define dialog boxes for use in CHEMCAD.
To use the Dialog Editor program, you’ll need a good understanding of
Windows, along with a basic knowledge of Visual Programming concepts such as
Customizing CHEMCAD
objects and properties. You should also have a firm understanding of simulation in
CHEMCAD before venturing into Dialog Editor.
The Dialog Editor program is separate from CHEMCAD. To launch it, select
Start > All Programs > Chemstations > Utilities > Dialog Editor.

Figure 9-10: The Dialog Editor window showing an open dialog
A detailed description of how to use the Dialog Editor is available on the
Chemstations website.
Customized Costing Calculations

CHEMCAD includes some very basic costing routines to help determine the capital
cost of equipment. Using a simplified form of C known as the Parser language, you
may modify these routines to better suit your needs. Details of this procedure are
found in the CHEMCAD Calculator/Parser Module guide, available on the

Chapter 10
Data Interfaces
CHEMCAD enables you to exchange data with other programs through a variety of
methods. This saves time, effort, and the potential for keystroke error and data
omissions. In some cases, these data interfaces can enable CHEMCAD to link
directly into your plant information systems to run simulations without human
intervention.
The data interfaces that CHEMCAD uses are as follows:
• The Excel Data Map interface, which can link any value in a CHEMCAD
simulation to any cell in an Excel worksheet, or vice versa (note that running
CHEMCAD simulations from Excel requires a COM interface, described
below)
• The Visual Basic Application interface, which enables you to build custom
reactions, mixing rules, and UnitOps
• The OPC interface, which permits any OPC Client application to access
values in a CHEMCAD simulation
• COM interfaces, which allow any COM‐enabled program (such as MATLAB)
to access and control a CHEMCAD simulation
Data Interfaces
Excel Data Mapping

The Excel Data Mapping feature allows you to link, retrieve, and insert data from an
Excel spreadsheet into a CHEMCAD simulation. It also lets you insert data from a
CHEMCAD simulation into an Excel spreadsheet with just a few clicks. The
integration of CHEMCAD and Excel is a powerful and easy‐to‐use tool that saves
you time and work.
With Excel Data Mapping, you can quickly and easily get the most of
CHEMCAD/Excel integration, even if you have no experience with Visual Basic or
Excel programming. In fact, you can use and benefit from this feature even with very
little knowledge of the Excel program.
To use Excel Data Mapping, you must first create one or more Data Maps, and
then set up rules for the execution of each Data Map in use.
Creating an Excel Data Map

The tool used to create and edit Data Maps in CHEMCAD is the Excel Data Map
Editor. This tool displays within the CHEMCAD workspace, and resembles an Excel
spreadsheet. It has all you need to link stream and UnitOp parameters to one or
more Excel spreadsheets. On each Excel Data Map, you can link up to 500
parameters in a single spreadsheet, and you can have up to ten Data Maps per
simulation.
To link your simulation to an Excel spreadsheet, first create the target Excel
workbook, making a note of the file’s name, its location, and the name of the specific
worksheet to which you want to link. Then follow these steps to create a new data
map:
1. On the CHEMCAD Explorer, expand the Data Maps item and then click
New Data Map. A spreadsheet will open within the CHEMCAD workspace.

Figure 10-01: The Excel Data Map Editor
Data Interfaces
2. Click the Browse button and locate the target workbook. Select the workbook
file and click Open.
3. In the cell next to Excel Worksheet Name, type the name of the worksheet to
which you want to link your simulation.
Note: If you need to verify the name of the worksheet, you can click the Open button
to launch Excel and view the workbook.
4. Double‐click the cell below Map Rule to see a drop‐down list of mapping
options:
• To Worksheet Only enables you to send data from streams or UnitOps in
CHEMCAD to the selected worksheet.
• To CC Only enables you to send data from any cell on the worksheet to
the selected stream or UnitOp parameter in your simulation.
• For data reconciliation enables you to manipulate the data using
CHEMCAD’s Data Reconciliation feature.

Figure 10-02: Selecting a Map Rule option in the Excel Data Map Editor
5. Double‐click the cell below CC Obj Type to see a drop‐down list of mapping
options:
• Stream enables you to link an Excel cell or cell range to a stream on the
flowsheet.
• UnitOp enables you to link an Excel cell or cell range to a UnitOp on the
flowsheet.
• Misc enables you to change dynamic flowsheet settings.
6. Click the cell below CC Obj ID. Type the ID number of the stream or UnitOp
to which you want to link.
7. Double‐click the cell below Par ID to see a drop‐down list of parameters for
the selected UnitOp or stream. Scroll down and select an option from the list.
Data Interfaces
Note: When you are importing cell data into CHEMCAD, the list of parameter
options is limited, as many values in a CHEMCAD simulation are calculated based
on other values.
8. If you chose a parameter that is related to a specific component (e.g., Comp
Mole fraction), you will need to specify the component. Double‐click the cell
below Component to see a drop‐down list of available components. Select a
component from the list.
9. Click the cell below WrkSht Cell/Range. Type the cell address or cell range
to which you want to link. Cell addresses should be formatted with the
column letter and row number, e.g., A1 or D17. Cell ranges should be
formatted as two such addresses (representing the range’s first and last
values) separated by a colon, e.g., A1:A12 or B5:E20.
10. If you are performing a data reconciliation, you can use the Weight column
to give certain items in the reconciliation more importance than others.
11. Repeat the procedure until you have specified all of the cells or cell ranges
that will link to your simulation.
12. Save the Data Map by selecting File > Save As. Type a name for your Data
Map and then click OK. The newly created Data Map now appears on the
CHEMCAD Explorer under the Data Maps item.

Figure 10-03: List of available Data Maps in CHEMCAD Explorer
13. To leave the Data Map open and return to your simulation, use the tabs at the
bottom of the main CHEMCAD workspace. To close the Data Map, select
File > Close, or click the red X button on the Data Map’s tab.
Data Interfaces
Data Map Execution Rules

After configuring one or more Excel Data Maps for a simulation, you must set up
execution rules to use them. You can configure up to ten Data Map files per
simulation.
To set up Data Map execution rules, follow these steps:
1. On the CHEMCAD Explorer, expand the Data Maps item and then click
Execution Rules. The Data Map Execution Rules dialog box appears.

Figure 10-04: The dialog box for configuring execution rules
2. Click the square button next to the first field in the Select Data Maps column
to bring up the Select Data Map dialog box.

Figure 10-05: Selecting a Data Map from the list
3. Select the name of the Data Map for which you want to set rules, and click
OK to return to the Data Map Execution Rules dialog box. Repeat this step
for all other Data Maps whose rules you want to set up at this time.

Data Interfaces
4. In the Before Simulation Runs field next to each selected Data Map, click the
drop‐down list to choose an action for that Data Map to perform before
calculations begin:
• Do Nothing performs no action before the simulation is run. You might
use this option to disable a Data Map temporarily.
• To Workbook sends the requested data to Excel before running the
simulation. You might use this option when you want to pull data from
inlet streams or UnitOp specifications.
• To CHEMCAD sends the requested data in Excel to CHEMCAD before
running the simulation. You might use this option when you want to feed
data to inlet streams or UnitOps with data from the Excel worksheet.
5. In the After Simulation Runs field next to each selected Data Map, click the
drop‐down list to choose an action for that Data Map to perform after
calculations are complete:
• Do Nothing performs no action after your simulation has run. You might
• To Workbook sends the requested data to Excel after running the
simulation. You might use this option when you want to send data from
streams or calculated parameters of UnitOps to the workbook in Excel.

Figure 10-06: Three different Data Maps with rules set up
6. When you have configured all of the Data Maps that you want to use, click
OK to save your rules and close the Data Map Execution Rules dialog box.
You can now run the simulation. If you open the Excel files that are linked to the
simulation, you will be able to see the parameters of streams and UnitOps related to
the Excel Data Map. You can also perform your own calculations in the workbook
based on the data linked to CHEMCAD.
Data Interfaces
Creating Excel UnitOps

You can build an Excel spreadsheet that functions as a UnitOp within CHEMCAD.
This is useful for extremely simple UnitOps such as mixers and dividers, or for
simple separations.
1. Start by creating a custom dialog box for your new UnitOp, as described in
Chapter 9, Customizing CHEMCAD.
2. Next, create an Excel workbook containing your desired calculations for the
new UnitOp.
3. Open a simulation and find the Excel UnitOp symbol on the palette. Drag
this UnitOp symbol onto the workspace.
4. Draw the appropriate streams into and out of the Excel UnitOp.
5. Double‐click the Excel UnitOp symbol to open the Excel WorkBook Unit
dialog box.
6. On the File Paths tab, use the top Browse button to specify the location and
file name of the custom dialog box that you created. Use the second Browse
button to specify the location and file name of the Excel workbook that
contains the calculations for this UnitOp.
7. Now you need to specify how this spreadsheet will link to CHEMCAD. Click
the Data Maps tab to link the spreadsheet using one or more Data Maps, or
click the Excel Macros tab to link the spreadsheet using the COM interface.
• On the Data Maps tab, specify the execution rules as described earlier in
this chapter.
• On the Excel Macros tab, specify the names of the Excel macros that you
have programmed to use the COM interface, in the order that you want
them to be calculated.
Specification Sheets
Using the interface with Microsoft Excel, CHEMCAD allows you to output
simulation data to an Excel spreadsheet resembling a vendor specification sheet, as
discussed in Chapter 8, Output and Reports. Customizing these spec sheets saves you
time by outputting data in the format required by your company or vendor.
To customize the spec sheet for a specific UnitOp type, edit the corresponding
Excel spreadsheet in the following directory:
C:\Program Files\Chemstations\CHEMCAD 7\templates
If the UnitOp type you want is not represented by the Excel files in this directory,
you can copy the generic specsheet.xls file and use it as a template for a new UnitOp
spreadsheet.
Data Interfaces
Place the copy in the same directory, and make its file name the standard four‐
character abbreviation for the UnitOp type in question. For example, to create a spec
sheet template for the Flash UnitOp, you would need to name the file copy flas.xls.
See the CHEMCAD Help information about your specific UnitOp if you need to look
up this abbreviation.
Before you continue, you will need to turn off the Read‐only attribute for the
new spreadsheet file. The quickest way to do this is to right‐click the file within the
Windows Explorer, select Properties, and then clear the Read‐only check box in the
Properties dialog box.
Once the copy is renamed and the Read‐only attribute is turned off, you can
open the spreadsheet and edit it as needed.
Using CHEMCAD as an OPC Server

CHEMCAD is capable of setting up an OPC server which allows direct data transfer
between any CHEMCAD simulation and any OPC client application.
OPC stands for OLE for Process Control. OPC provides a standard method for
different devices and applications to share data. Using OPC, you can share data
between CHEMCAD simulations and SCADA systems, data historians, distributed
control systems (DCS), and human‐machine interfaces (HMIs).
In fact, the acronym OPC is now considered by many to mean Openness,
Productivity, Connectivity, because this technology forms the basis for sharing and
manipulating plant data.
OPC‐enabled systems are classified as either OPC servers or OPC clients. OPC
servers are either applications or devices that provide data. OPC clients are
interfaces that use and manipulate this data. OPC clients can connect to multiple
OPC servers at any time and read and write data to all of them.
OPC Applications
OPC can be applied as follows:
• Inferential sensors: Sometimes called soft sensors, inferential sensors use one
or more measured variables to estimate another variable. Using CHEMCAD
simulations and data from your plant’s DCS, you can embed simulations to
provide data such as concentrations, heat duty, and fouling factor, which
would not normally be available.
• Operator training: You can couple an operator HMI to a dynamic simulation
to create a training simulator that can help train operators in a safe and
effective way.
Data Interfaces
OPC Compliance
Chemstations is a Member of the OPC Foundation, an organization devoted to
maintaining the OPC standards. CHEMCAD has been certified for, and interop
tested for, OPC DA standard 2.05a.
Enabling CHEMCAD as an OPC Server

To enable OPC within CHEMCAD, select Tools > Options > Misc. Settings, then
check the Enable OPC Server box and click OK. When you do this, CHEMCAD
registers an OPC server named CHEMCAD.SimulationServer.1 on your machine.
Once you load a simulation, all of that simulation’s stream properties and
UnitOp settings and variables are automatically published as tags to the OPC
server’s namespace.
Every value tag has a units tag associated with it, which shows the engineering
units used to report the value. To change the engineering units, select Format >
Engineering Units within a CHEMCAD simulation.
When the OPC server feature is enabled, CHEMCAD automatically registers
itself as an OPC server. If you want to unregister CHEMCAD and remove it from the
list of OPC servers, you can select Start > Run and type the following command:
{program directory}\CC7.Exe –unregister
For example, if your program directory were C:\Program
Files\Chemstations\CHEMCAD\Program (the default directory), you would type
the following:
C:\Program Files\Chemstations\CHEMCAD\Program\CC7.exe -
unregister
Reading and Writing Values to CHEMCAD Using OPC

You can use OPC to have values read from or written to a simulation, and to run the
simulation. Both steady‐state and dynamic simulations can be run in this way.
Values are updated to the OPC server whenever CHEMCAD completes a steady‐
state run or a dynamic time step. Values can also be read; in the case of a dynamic
simulation, reading values between time steps will cause the program to extrapolate
from the last converged results.
Values can be written at any time. If CHEMCAD is in the process of executing a
time step or a steady‐state simulation, the values are held in a buffer until the
simulation is converged, at which time the values are written to CHEMCAD.
When values are written to a CHEMCAD stream, the stream is immediately
reflashed, and all OPC tags for that stream are updated.
Data Interfaces
OPC Server Operations

In addition to reading and writing process data to CHEMCAD, it is useful to be able
to send commands to CHEMCAD, for example to tell CHEMCAD to start or stop
running a simulation.
This is done with a series of flags in the CHEMCAD group of the OPC server. To
use any of these flags, write a 1 to flag. CHEMCAD will execute the desired
command and return a value indicating success or failure. A return of 0 indicates
that the command has completed successfully, while a negative return indicates a
problem of some kind.
The available commands are as follows:
• Refresh Server tells CHEMCAD to refresh all data sent to the OPC server.
• Run Steady State runs a steady‐state simulation. When the simulation
finishes, the flag will be reset either to 0 (run converged) or to a negative
number indicating the number of errors that occurred during the run. To
view the error message text, you must open the CHEMCAD interface
directly.
• Restore to initial state returns a dynamic simulation to time zero. A return of
0 indicates success; a value of ‐1 indicates failure.
• Run Dynamic starts a dynamic simulation. A return of 0 indicates success; a
value of ‐1 indicates failure.
• Run Dynamic One Step runs a single time step of a dynamic simulation. A
return of 0 indicates success; a value of ‐1 indicates failure.
• Set Initial State sets the current process conditions as the time‐zero
conditions, overwriting the previous time‐zero conditions. A return of 0
indicates success; a value of ‐1 indicates failure.
• Stop Simulation stops a dynamic simulation. A return of 0 indicates success;
a value of ‐1 indicates failure.
CHEMCAD OPC Namespace

An OPC namespace defines and organizes all the available commands and data.
OPC namespaces are divided into groups, each of which contains items. Items are
sometimes referred to as tags.
Note: Most of the data items in a simulation have engineering units associated with
them. In these cases, we usually define two separate tags, one containing the data
value and the other containing the units string. All units strings are read only from
OPC. The units strings are governed by the settings inside the simulation.
The groups in CHEMCAD’s OPC namespace are organized as follows:
Data Interfaces
• CHEMCAD.SimulationServer: This is the OPC server name. By convention,
this name is followed by a version number, e.g.,
CHEMCAD.SimulationServer.1, to indicate the OPC Server version. This is
the server name to which OPC clients will connect.
• CHEMCAD Group: This group contains any information that is not
dependent on a stream or UnitOp, and all commands used to run
CHEMCAD.
• Streams Group: This group contains a series of subgroups, one for each
stream on the flowsheet numbered by stream ID number.
• UnitOperations Group: This group contains a series of subgroups, one for
each unit operation on the flowsheet, numbered by UnitOp ID number.
COM Interfaces
Component Object Model (COM) is a Microsoft‐standard platform that enables
programs to share content such as data and calculation routines. This interface
makes it possible for other programs to control a CHEMCAD simulation.
CHEMCAD acts as a COM server, so any program that can act as a COM client
can be made to interface with CHEMCAD in this way. If you aren’t certain whether
your application can act as a COM client, check with the software vendor.
Note: Using the COM interface to CHEMCAD is a complicated procedure that
requires some experience in programming. If your organization lacks in‐house
expertise in programming, consider bringing in a third‐party resource to assist you
with the procedure.
The following section is a brief walk‐through of a simple COM interface between
Excel and CHEMCAD.
Connecting Excel and CHEMCAD: A Simple COM Interface

While you can export or import data values using Excel Data Map, more
complicated interactions—such as running a simulation from another program—
require the extra control afforded by the COM interface.
The following is a simplified description of the procedure for connecting these
two programs and enabling Excel to load a simulation, change a value, run the
simulation again, read the same value, and then close the simulation.
In this procedure, you’ll use Excel to do the following:
• Open CHEMCAD
• Read in values from CHEMCAD into an Excel workbook
• Change a value in the simulation
Data Interfaces
• Read the revised values back into Excel
Normally, using COM interfaces involves some programming. We have created
an example called VBCLient.xls to help you overcome that hurdle; you don’t need to
write any code at all to use this tool. Even if you need to write your own program,
the code in the macros of VBClient will come in handy as a guide.
Using the VBClient Example

Follow these steps to use the VBClient example:
1. Open Excel and load the workbook called VBClient.xls. This workbook has
three worksheets:
• Command contains buttons for controlling a CHEMCAD simulation.
• Streams displays all stream data in the simulation. This sheet can be used
for both input and output of stream variables to the CHEMCAD
simulation.
• UnitOps displays all UnitOp‐related data for the simulation. This sheet
can be used for both input and output of UnitOp variables to the
CHEMCAD simulation.
2. On the Command sheet, you will see a series of buttons to load CHEMCAD,
load a simulation, read data from the simulation, write data back to the
simulation, and run the simulation. Click Load CHEMCAD to start an
instance of CHEMCAD.
Click Load Simulation to load a simulation into CHEMCAD.
Make a change to the data shown on the Streams and UnitOps sheets.
Note: Some values are read‐only. For example, VBClient does not allow you to
change a stream’s total flow rate directly; you must instead change the component
flow rates to make a change to the total flow rate.
3. Click Save Data to push your changes to the CHEMCAD simulation.
4. Click Run All to run the simulation.
5. Note the changes to the data on the Streams and UnitOps sheets.
A Peek under the Hood

Right‐click Load CHEMCAD, select Assign Macro, and then click Edit. The Visual
Basic editor in Excel opens to display the code behind the button:

Sub LoadCHEMCAD()
' initialize global variables
Data Interfaces
strJobName = ""
selUpdateStrUopData = True
selOK = False
Set objCHEMCAD = Nothing
' load CHEMCAD

Set objCHEMCAD = CreateObject("CHEMCAD.VBServer")
If objCHEMCAD Is Nothing Then

Dim msg As String
msg = "Can not load CHEMCAD"
MsgBox msg
End If
Call UpdateVersion
End Sub

The most important line in that whole subroutine is:
In that single line, Excel loads CHEMCAD into memory.
Loading a simulation is accomplished with this simple line from the subroutine
called LoadJob:
retval = objCHEMCAD.LoadSim(strJobName, 0)
Running a simulation can be as simple as this line from the RunJob subroutine:
retflag = objCHEMCAD.RunJob
The COM Interface Reference section of the CHEMCAD Help file (listed under
the heading Customization) provides a full reference of the commands available
through COM.

Data Interfaces
Process Simulation Essentials
Example Book
Table of Contents
1 – Thermodynamics
Thermodynamics Selection: Chemicals.................................................................................... 3
Thermodynamics Selection: Hydrocarbons .............................................................................. 5
Global and Local Thermodynamics .......................................................................................... 7
Binary Interaction Parameter (BIP) Regression ........................................................................ 8
2 – Phase Equilibria
Flash Calculations .................................................................................................................. 10
Vapor-liquid Equilibrium: Non-ideal Systems .......................................................................... 12
Vapor-liquid Equilibrium: Azeotropes ..................................................................................... 14
Vapor-liquid-liquid and Liquid-liquid Equilibrium ..................................................................... 17
3 – Separators
Distillation Basics: Benzene/Toluene ..................................................................................... 18
Distillation Models in CHEMCAD............................................................................................ 20
Column Design: Benzene/Toluene/Xylene ............................................................................. 22
Column Performance: Benzene/Toluene................................................................................ 24
Absorption and Stripping ........................................................................................................ 26
Liquid-liquid Extraction ........................................................................................................... 28
Ethyl Acetate by Reactive Distillation ..................................................................................... 29
1
4 – Reactors
Reactor Models in CHEMCAD ............................................................................................... 30
EREA Shift and Methanation Reactors................................................................................... 31
Equilibrium Reactor (EREA) ................................................................................................... 33
Kinetic Reactor (KREA) .......................................................................................................... 34
5 – Heat Exchangers
Heat Exchangers: Principles and Applications ....................................................................... 36
Heat Exchangers: Use Cases ................................................................................................ 38
Heat Exchangers: Equipment Design, Sizing, and Costing .................................................... 40
Heat Exchangers: CC-THERM Modes ................................................................................... 42
6 – Recycle
Recycle: Closing the Loop...................................................................................................... 44
Nested Recycle: Closing the Inner Loop ................................................................................ 45
Nested Recycle: Closing the Outer Loop................................................................................ 46
7 – Pressure
Flow Models: Input Specifications .......................................................................................... 47
Single-branch Piping Configurations ...................................................................................... 49
8 – Reports and Charts
Reports: Benzene/Toluene/Xylene Distillation ........................................................................ 51
Charts: Phase Equilibria ......................................................................................................... 53
Charts: Benzene/Toluene Distillation ..................................................................................... 55
Charts: Exchangers and Plug Flow Reactor ........................................................................... 57
9 – Tools
Tools: UnitOps ....................................................................................................................... 59
Tools: META UnitOp .............................................................................................................. 60
Tools: Child Simulation for META UnitOp ............................................................................... 61
Tools: Sensitivity Analysis ...................................................................................................... 63
Controller: Simple Applications .............................................................................................. 65
Controller: Refrigeration Cycle ............................................................................................... 66
Controller: Separators ............................................................................................................ 68
2
Thermodynamics Selection: Chemicals
Suggestions dialog box will appear. You can either click Cancel to enter thermodynamics
manually, or enter the desired parameters. In this example, an equimolar mixture of
acetonitrile and benzene is flashed with specified P = 101325 and mole vapor fraction =
0.05.
Using the Thermodynamic Suggestions (using default conditions):

On the Thermophysical tab, in the Setup group, select Thermodynamic
Suggestions, then click OK. Considering the components and the temperature and
pressure range, the algorithm suggests NRTL as the K-value and Latent Heat as the
enthalpy model. The next step is the Thermodynamic Settings dialog, where you can
make further changes or override the selection made by the algorithm. Click OK to
accept the selection. The window containing the NRTL binary interaction parameters
(BIPs) appears next.
different model.
3
For instance, the acetonitrile/nitromethane system is fairly ideal, and using the Ideal
Vapor Pressure (Raoult's Law) or an activity coefficient model (NRTL, UNIQUAC) won't
make much difference. This is not the case for acetonitrile/benzene or benzene/water,
where the departure from ideal behavior is strong. For instance, the acetonitrile/benzene
forms an azeotrope, and the benzene/water system exhibits liquid-liquid and vapor-
liquid-liquid equilibrium.
Entering thermodynamics manually: Suppose you want to use UNIQUAC or UNIFAQ

instead of NRTL. On the Thermophysical tab, in the Setup group, select
Thermodynamic Settings. In the K-value Models tab, click the Global K-value
Model drop-down and select UNIQUAC. In the Enthalpy Models tab, leave the Global
Enthalpy Model setting as it is (Latent Heat). Does choosing UNIQUAC give a different
result for the flash calculation? What about when you choose UNIFAQ?
Note: In the K-value Models tab, change the Global Phase Option to
Vapor/Liquid/Liquid/Solid so that if liquid-liquid equilibrium exists, Stream 3 will
contain the light liquid phase.
To use this example, select a pair of components and specify composition in the feed.
Open the Thermodynamic Settings dialog and change the Global K-value Model
setting. Run the simulation and evaluate the results for the liquid streams. Notice any
differences among Ideal Vapor Pressure (VAP), NRTL, UNIQUAC, and UNIFAC. Notice if
more than one liquid phase exists.
To generate the TXY diagram and XY diagram for any pair of components in this
simulation, click the Charts drop-down in the Results group of the Home tab, then
select TPXY under the Thermodynamic category.

Thermodynamic Methods". See Appendix III, "Thermodynamic Model Selection--
4
Thermodynamics Selection: Hydrocarbons
Suggestions dialog box appears. You can either click Cancel to enter thermodynamics
manually, or enter the desired parameters. In this example, a mixture of hydrocarbons
and water is flashed at T = 300 K and P = 690 kPa.
Using the Thermodynamic Suggestions (using default conditions): On the

Thermophysical tab, in the Setup group, select Thermodynamic Suggestions, then
click OK.
Using the Thermodynamic Suggestions (specifying process conditions): On the

Thermophysical tab, in the Setup group, select Thermodynamic Suggestions and
enter the temperature (260-360 K) and pressure range (101325-700000 Pa) for the
process, then click OK.
Considering the components and the temperature and pressure range, the algorithm
suggests Soave-Redlich-Kwong (SRK) as both the K-value and enthalpy models. The
next step is the Thermodynamic Settings dialog box, where you can make further
changes or override the selection made by the algorithm. Notice that the
Water/Hydrocarbon Solubility option is marked as Immiscible. As a result, Stream 4 has
pure water.
Note: If water is not part of the process but is used as a utility, it is recommended that
you select water as a component to ignore in the Thermodynamic Suggestions dialog
box, to prevent a misleading selection.
5
Importance of the specified temperature and pressure range: Suppose the
process occurs at very low temperature ( < -70 °C) and high pressure ( > 10000000
Pa). Open the Thermodynamic Suggestions dialog and enter a temperature range of 180
to 250 K and a pressure range of 101325 to 1e+06 Pa.
Notice how the temperature and pressure range affects the selection. The algorithm now
suggests Peng-Robinson (PR) instead. PR is a common selection when the process
conditions are extreme.
different model.
Entering thermodynamics manually: Suppose you want to use Peng-Robinson (PR)

instead of SRK, even if the process conditions are not extreme. On the
Thermophysical tab, in the Setup group, select Thermodynamic Settings. In the K-
value Models tab, click the Global K-value Model drop-down and select PR. In the
Enthalpy Models tab, click the Global Enthalpy Model drop-down and select PR as
well. Does choosing PR give a different result for the flash calculation?

Thermodynamic Methods." See Appendix III, "Thermodynamic Model Selection--
6
Global and Local Thermodynamics
In this example, Flash UnitOp #1 uses global flowsheet thermodynamics (K-value =

NRTL), while Flash UnitOp #2 uses local thermodynamics (K-value = UNIQUAC).
A mixture of ethanol and water at 170 °F and atmospheric pressure is used for this
example. Both Flash UnitOps have the same specifications.
To review or change the Global K-value: on the Home tab, in the Setup group, click
Thermodynamic Settings, then click the Global K-value Model drop-down list.
To set local thermodynamics: on the Home tab, in the Setup group, click
Thermodynamic Settings, then check the Set local thermodynamics option. Click
OK, then enter 2 for the UnitOp ID and click OK again. A new dialog box will appear,
where you can select a different K-value (and/or enthalpy model) for the selected
UnitOp.
To review the thermodynamics for the flowsheet, click the Reports drop-down (Home
tab, Results group). Under the Flowsheet heading, choose Thermodynamics. Notice
that the vapor fraction and enthalpy of the feed are governed by the Global K-value.
Then, the Flash UnitOp flashes the feed using the local K-value, thus giving a slightly
different result.
This feature is often used when the phase equilibrium calculations for a unit within the
process require a particular Equation of State or Activity Coefficient model.
To see this in action, go to the My Simulations directory, and in your examples

subdirectory, find the Biodiesel folder. Open the example simulation called "Acid-
catalyzed biodiesel." Another good example to try is "Post-combustion CC - MEA" under
the Carbon Capture folder.
7
Binary Interaction Parameter (BIP) Regression
This example details how to review available BIPs in CHEMCAD's database, enter BIPs
manually, and regress BIPs from VLE data. This is an advanced topic.
Binary interaction parameters (BIPs) are empirical interaction parameters specific to an

i-j molecular pair.
To learn more about BIPs, press [F1] to open the CHEMCAD help file, then see the help
topic called "Overview of BIPs in CHEMCAD."
First, three BIP sets were created (Home tab, Setup group, Thermodynamic
Settings, K-value Models tab, enter 3 under No. of BIP sets).
Set 1 uses built-in BIPs from CHEMCAD's database. Click the Component Database
tab, then in the System Database group, click the BIP Data drop-down and choose
Database BIPs. Choose any pair of components to review available BIPs.
Set 2 has BIP parameters entered manually. Click the Thermophysical tab, then in the
Binary Interactions group, click Edit BIPs. Here, the recommended values found in
DECHEMA's Chemistry Data Series - Vapor-Liquid Equilibrium Data Collection for the
Acetone/Water binary system were entered in the Bij, Bji, and Alpha ij columns, thus
overriding CHEMCAD's built-in parameters.
Note: the values as shown on the reference have been divided by Gas constant R in
CHEMCAD R = 1.98721 cal/mol/deg.K to make them comparable to CHEMCAD's.
Set 3 was created after regressing VLE data for acetone (1)/water (2) at a constant
pressure of 1.013 bar from the same source. To perform a BIP regression, click the
Thermophysical tab, then in the Binary Interactions group, click BIP Regression.
8
Select the components, then Regress TPxy/Pxy/Txy VLE data and enter data in the
appropriate columns. (For more, see the "BIP Regression" help topic.)
Note: The first component you select will be treated as the i component by the program.
Make sure that your selection matches the proper i component in the VLE data.
Review the flowsheet specifications and BIPs by clicking the Reports drop-down (Home
tab, Results group) and choosing Thermodynamics under the Flowsheet heading.
Note: i and j refer to the order in the component list (i.e., acetone = 1; water = 2).
To compare the results, activate the BIP set first (Home tab, Setup group,
Thermodynamic Settings, K-value models tab). In the Default BIP set field, type
the number of the BIP set of interest, then run the simulation. Do results differ when
using the various BIP sets?
Reference:
Gmehling et al. "Vapor-Liquid Equilibrium Data Collection," Chemistry Data Series, vol. I,
part 1b, DECHEMA, Frankfurt/Main, 1988. pp. 146 and 153.
9
Flash Calculations
In Vapor-Liquid Equilibrium (VLE), liquid and vapor phases coexist in equilibrium. When
the overall composition is known (feed composition), then two variables are required to
fix the state of the system.
The Flash UnitOp modes offer combinations of variables to be specified: temperature,

pressure, vapor fraction, and heat duty.
Based on the feed composition and conditions, the Flash UnitOp calculates the other
variables, as well as the quantities and compositions of the vapor and liquid phases in
equilibrium.
Modes 0 and 2: Use inlet T and P or Specify T and P, respectively.
Modes 1 and 4: Specify vapor fraction (V/F) and P or T, respectively.
Modes 3 and 5: Specify T or P and heat duty (H), respectively.
Modes 6 and 7: Specify P or T and perform isentropic flash, respectively (not shown in
this example).
Modes 8 and 9: Specify P or T and water dew point T or P, respectively (not shown in
this example).
This example shows the typical Flash calculations using an equimolar mixture of benzene
(1)/ethylbenzene (2), which is wide-boiling and thus easily separated.
10
Additional exercises:
a) Change feed conditions and observe how calculations change.
b) Non-equimolar mixture of benzene (1)/ethylbenzene (2).
c) Benzene (1)/toluene (2) mixture at various compositions.
d) Benzene (1)/cyclohexane (2) mixture at various compositions. Can you find the
azeotropic composition?
e) Benzene (1)/toluene (2)/ethylbenzene (3) mixture.
To generate binary TPXY charts, click the Charts drop-down (Home tab, Results group)
and select TPXY. Specify the two components (1 for the most volatile) and either
constant pressure (PXY) or constant temperature (TXY).
Reference:
Thermodynamics." Seventh Edition, McGraw-Hill. pp. 341-347, 367-369.
11
Vapor-liquid Equilibrium: Non-ideal Systems
stage.
All Flash UnitOps have Mode 2 specified (Specify T and P; calculate V/F and Heat). You
available BIPs.
12
Notice how the K-value selection determines the molar rate and composition for the
vapor and liquid products once the flash calculation is performed.
Click Stream Box (Drawing tab, Insert group) and then click Product Streams to
generate a table to compare the K-value models side by side.
You can test for two different systems as specified below. This example has case a) set
up and NRTL as the global K-value.
a) Positive deviation from Raoult's Law: Methyl Ethyl Ketone (1)/Toluene (2) at T = 50
°C and P = 20 kPa
b) Negative deviation from Raoult's Law: Tetrahydrofuran (1)/Carbon Tetrachloride (2)

at T = 30 °C and P = 20 kPa (change the specification for the Flash UnitOp too)
Local K-values have been used for the Flash UnitOps. The first Flash UnitOp (1) has
Global K-value, which can be modified by clicking Thermodynamic Settings (Home
Note: Charts are generated using the Global K-value. Match the Global K-value to any of
the K-value models in the flowsheet. Then run the top Flash UnitOp (1). Select Stream 1
and then generate a TPXY chart (Home tab, Results group, Charts drop-down,
Thermodynamic heading, click TPXY).
Note: The use of local thermodynamics is for illustrative purposes as it is not typical to
have that many local K-value models in a single flowsheet.
Review the flowsheet specifications and BIPs for each activity coefficient by generating a
heading, click Thermodynamics). Note that I and J refer to the order in the component
list.
Reference:
13
Vapor-liquid Equilibrium: Azeotropes
stage.
All Flash UnitOps have Mode 1 specified (Specify V/F and P; calculate T and Heat). You
activity coefficient methods (e.g., NRTL, UNIQUAC, and UNIFAC), as well as binary
interaction parameters (BIPs).
Activity coefficient methods are used in processes where the solution is non-ideal or
highly non-ideal, two liquid phases may exist, and azeotrope(s) may exist.
available BIPs.
14
The purpose of this example is to determine whether the mixture forms an azeotrope,
and if so, at what temperature and composition this occurs.
Azeotropic mixtures are liquid mixtures that exhibit sufficiently large deviations from
Raoult's Law behavior. As a result, the T-x and T-y curves exhibit a minimum (positive
deviations) or a maximum (negative deviations) at constant pressure. At the azeotropic
point x1 = y1 and the dew point and bubble point curves intersect. A boiling liquid of this
composition (azeotropic point) produces a vapor of the same composition. No separation
is possible by distillation since the solution is constant boiling.
Notice how the K-value selection determines the azeotropic temperature and
composition. Notice that the Ideal Vapor Pressure and SRK models fail to detect
azeotropes.
This simulation enables you to do the following:
1) Test whether a pair of chemical components exhibits an azeotrope at P = 1 bar (or

other pressures).
2) Test whether or not a K-value method can predict the existence of such an azeotrope.
3) Estimate the azeotropic temperature and azeotropic point by looking at the TXY
diagram (Home tab, Results group, Charts drop-down, Thermodynamic heading,
click TPXY) and specifying pressure at 1 bar.
4) Estimate the azeotropic pressure and azeotropic point by looking at the PXY diagram
(again, click TPXY from the Charts drop-down) and specifying the temperature in
Celsius.
5) Perform flash calculations to determine dew point and bubble point of mixtures. At the
azeotropic composition, bubble T = dew T (for constant P).
Is the azeotropic temperature and composition the same for all K-values?
Is the azeotropic temperature and composition the same when you change the pressure?
Which of the K-values does not predict the existence of the azeotrope (when there is
one)?
Possible test cases:
Ethanol (1)/water (2); ethanol (1)/benzene (2); ethanol (1)/cyclohexane (2); ethanol
(1)/toluene (2); benzene (1)/cyclohexane (2); benzene (1)/toluene (2).
Note: Water exhibits Vapor-Liquid-Liquid and Liquid-Liquid equilibrium with benzene,

cyclohexane, and toluene. This example DOES NOT support this calculation. Please see
the example on VLLE and LLE (_Process Simulation Essentials\2 Phase
Equilibria\4 - VLLE and LLE) instead.
15
This example shows the ethanol (1)/water (2) system at constant P = 1 bar. The
composition of the feed is close to the azeotropic point.
Local K-values have been used for the Flash UnitOps. The first Flash UnitOp (1) has a
global K-value, which can be modified by clicking Thermodynamic Settings (Home
Note: TPXY charts (Home tab, Results group, Charts drop-down, Thermodynamic
heading, click TPXY) can be generated using any K-value. Under Specify
thermodynamics, use the K-value drop-down to select a K-value model. Click Add Row
to compare the results from different K-value models on the same chart. By default,
rows are initialized using the Global K-value.
Note: The use of local thermodynamics here is for illustrative purposes, as it is not
typical to have that many local K-value models in a single flowsheet.
Review the flowsheet specifications and BIPs for each activity coefficient using the
heading, Thermodynamics).
Note: I and J refer to the order in the component list.
Reference:
16
Vapor-liquid-liquid and Liquid-liquid Equilibrium
In this example, water is mixed with an organic feed and flashed at the inlet temperature
and pressure conditions.
NRTL was selected as the K-value for this example because it can predict liquid-liquid
equilibrium.
Note: The Global Phase Option has been changed to Vapor/Liquid/Liquid/Solid to allow
this calculation. This is set by clicking Thermophysical Settings (Home tab, Setup
group) and then selecting a Global Phase Option on the K-value Models tab.
To plot a TXY or PXY diagram, select stream 3 and generate a TPXY chart (Home tab,
Results group, Charts drop-down, TPXY). Select the pair of components, fix the
pressure (or temperature), and click OK to generate a TXY diagram and XY diagram.
What if you choose cyclohexane or toluene as the organic feed?
What if you change the temperature of the organic feed to 170 °F? Is there a vapor
phase?
What if you exchange the water for ethanol?
What if you add ethanol to the water feed? Does ethanol split into the liquid phases?
What is the phase distribution and composition if UNIQUAC or UNIFAC is used? To find
out, click Thermodynamic Settings (Home tab, Setup group) and then select
UNIQUAC as the Global K-value Model on the K-value Models tab.
17
Distillation Basics: Benzene/Toluene
In this example, a mixture of benzene and toluene is separated according to the

components’ relative volatilities. With this example, you can learn the basics of
multistage separation, as well as how to specify a simple Tower distillation model.
For an equilibrium stage at a given pressure, the range of possible product compositions
is bounded by the bubble point and dew point compositions at that pressure.
This concept is better understood by looking at the TXY diagram. On the Home tab, in
the Results group, click the Charts drop-down. Under the Thermodynamic heading,
choose TPXY and select the components in order of relative volatility (benzene = 1,
toluene = 2) at constant pressure of 1.72 bar. CHEMCAD generates TXY and XY charts.
Starting at 0.4 mole fraction of benzene (the feed composition), intersect the bubble
point (bottom curve) and dew point (top curve) at T = 118 °C. These are the mole
fractions of benzene in the liquid and vapor products, respectively. These in turn become
the feed compositions for streams 5 and 6. For stream 5, find the intersection with T =
115 °C to find the compositions of streams 7 and 8. Notice how the mole fraction of
benzene in the vapor increases continuously. The same can be done for stream 6 by
finding the intersection of the curves with T = 120.5 °C
18
Notice how the mole fraction of benzene in the liquid product decreases continuously. As
more equilibrium stages are added, benzene concentrates in the vapor, while toluene
concentrates in the liquid.
A distillation column consists of multiple equilibrium stages stacked together, which

allows the temperature variation from state to stage in order to carry out the progressive
separation.
For this example, a Tower distillation column with 10 stages was used to separate the
mixture. The reflux ratio was set at 1 and the bottoms mole rate at 50 kmol/h.
Determine the effect of the separation when:
1. Number of stages is increased.
2. Reflux ratio is increased (how does the calculated duty change?).
3. Bottoms rate is increased/decreased.
To learn more about column performance, see _Process Simulation Essentials\3

Separators\4 - Distillation column performance.
19
Distillation Models in CHEMCAD
This example shows CHEMCAD's steady-state distillation models. A narrow-boiling

hydrocarbon mixture is separated using the Tower, SCDS, and Tower Plus columns. The
Shortcut column is used to get an estimate for the minimum number of stages required
to split n-butane (light key) from i-pentane (heavy key).
CHEMCAD offers both shortcut and rigorous methods for solving multicomponent
distillation problems. The shortcut method uses non-rigorous thermodynamics, and is
based on the assumption of constant molal overflow, which does not happen in reality.
Both rigorous methods use thermodynamics to calculate mass and energy balances,
which model real behavior.
The Shortcut model (SHOR) uses the Fenske-Underwood-Gilliland method. Both rating
and design cases are provided.
For this example, design mode was used to calculate the minimum number of stages
required when reflux ratio and the split fractions of light key and heavy key components
are specified.
Note: This method may not be suitable for column design and may give incorrect results
in systems with azeotropes. It should be used to obtain only an estimate for the
minimum number of stages before designing a Tower or SCDS column.
The Tower model (TOWR) uses the inside-out rigorous method for multistage VLE.
The Tower Plus model (TPLS) uses the inside-out rigorous method too, but allows for
complex columns. This model is used for petroleum and refining applications. To learn
more, see "Atmospheric distillation of crude oil" under the Distillation and Absorption
folder.
20
The SCDS model (SCDS) uses the simultaneous corrections method for multistage VLE.
For this example, all three rigorous models were specified in the same way. They use
different mathematical algorithms and number of iterations to converge to a solution,
but the solution will be the same. When computers were less powerful, the choice
between TOWR and SCDS was related to the process in question. TOWR usually requires
fewer iterations and converges faster, but this is not as relevant using modern
computers. However, the SCDS allows for special distillation cases that TOWR does not
support.
All three rigorous models will solve standard absorbers, strippers, and fractionators, with
and without reboilers, condensers, multiple feeds, and multiple draws. The choice among
models is more easily made by exception:
SHOR: 1) Constant molal overflow, non-rigorous thermodynamics.
TOWR: 1) Tray condition specification.
TPLUS: 1) Tray condition specification; 2) Side strippers and pumparounds.
SCDS: 1) Tray efficiency less than 100% (Murphree efficiency); 2) Mass transfer model
(packed or tray column); 3) Reactive distillation; 4) Highly non-ideal thermodynamics;
5) Electrolytes.
To learn more, press [F1] to open the CHEMCAD help file, then search for the help topic
that addresses the particular distillation model.
21
Column Design: Benzene/Toluene/Xylene
In this example, a mixture of benzene, toluene, and o-xylene is separated to produce

three product streams each at least 99.9 mole % pure.
The first step is to design a column that separates mostly benzene in the overhead. This
requires guessing or estimating the column stages, feed tray location, and mode
specification.
For this example, a Tower distillation column with 10 stages, total condenser, and
reboiler was used to separate the mixture. The feed enters at tray 10. A reflux ratio of 5
was set as the condenser mode specification, and a mole fraction of 0.0001 of benzene
in the bottom was set as the reboiler mode specification.
With these specifications, the overhead purity does not reach the 99.9 mole % target. By
specifying component mole fraction of benzene (=0.999) instead of reflux ratio, we allow
the reflux ratio to vary until the mass balance is achieved. The calculated reflux ratio
turns out to be 19.16.
This reflux ratio is quite large. It can be decreased by increasing the number of stages
(e.g., 30 stages) and/or relocating the feed tray. Specifying N = 30 and feed tray = 15
gives a reflux ratio of 2.3.
22
Once the benzene has been separated, a second column is needed to separate toluene
from o-xylene. The procedure is the same as for the first column. The condenser mode
specification is set at 0.999 mole fraction of toluene in the distillate, while the reboiler
mode specification is set at 0.999 mole fraction of o-xylene. Using 20 stages and feeding
the bottoms of the first column to the second column at tray 10 results in the desired
separation, with a reflux ratio of 5.4 for UnitOp 4. Specifying N = 30 and feed tray = 15
lowers the reflux ratio to 1.8, and gives 99.9 mole % products.
Note: In the Tower specification dialog, under the Convergence tab, notice that the
mode 6 (Auto Estimation) is used. This means that CHEMCAD will try its best to make
the column converge. In the case that the mode specifications are unfeasible, the UnitOp
ID will turn yellow and CHEMCAD will issue a warning: "Can't converge with original
specs. Alternative optimal solution is found."
23
Column Performance: Benzene/Toluene
In this example, a mixture of benzene and toluene is separated to produce a distillate

product containing at least 95 mole % benzene. The alternative design should maximize
benzene recovery (i.e., mole rate of benzene in the distillate over benzene mole rate in
the feed) and use a reasonable number of stages and reflux ratio.
The base case column is designed as follows:
Condenser type: total or no condenser
Feed stage (F) = halfway
50 % vaporized feed
Reflux ratio (R) = 1
24
Then, the effect of changing a parameter or specification is investigated. This activity can
be carried out automatically using the Sensitivity Analysis feature. To learn more, press
[F1] to open the CHEMCAD help file, then see the help topic called "Sensitivity Analysis."
You can also see the example called _Process Simulation Essentials\9 Tools\3 -
Sensitivity analysis - distillation.
As a sample, a sensitivity analysis named "FeedLoc" has been conducted. It records the
mole fraction of benzene in the distillate as the feed location is changed from N = 2 to N
= 9 in equal steps.
The sensitivity analysis tools are found on the Analysis tab, in the Sensitivity group.
Using the Select Sensitivity Analysis drop-down, select FeedLoc, then click Run All.
To review the input for the analysis, return to the Sensitivity group (FeedLoc should still
be selected) and click Edit Sensitivity Analysis.
To review the results, return to the Sensitivity group and click Report Results. The
Sensitivity Analysis Report indicates the optimum feed location to be tray 5.
Note: The sensitivity analysis enables you to test multiple cases efficiently, but it does
not provide you the optimum answer.
The "alternative case" achieves the specified separation while maximizing recovery and
minimizing reflux ratio.
With this example, you can experiment with the specifications and compare the results
to the base case. By doing this, you can identify trends and design an optimization
strategy.
Finding the optimum usually involves the interplay of many parameters and
specifications, as well as economic considerations. Column design is often a trial-and-
error process.
The alternative design achieves 95% purity and 90% recovery of benzene in the
distillate. The feed conditions and pressure drop were not changed with respect to the
base case. The number of stages and feed location were adjusted to maintain the reflux
ratio below 3.
25
Absorption and Stripping
This example shows the configuration and performance of an absorption column (UnitOp
1) and a stripping column (UnitOp 2). Propane is the key component in both cases--that
is, the component which is transferred from one phase to the other, with nitrogen mostly
in the vapor phase and decane in the liquid phase.
Absorption column:
The absorbent (i.e., liquid) is fed at the top of the column and the mixture containing the
key component is fed at the bottom. The streams flow countercurrently and propane is
absorbed into the liquid phase.
Stripping (or desorption) column:
The stripping agent (i.e., gas) is fed at the bottom of the column and the mixture
containing the key component is fed at the top. The streams flow countercurrently and
propane is transferred to the vapor phase.
26
Key variables:
The component separation depends on the number of stages and the ratio of liquid-to-
vapor feed rates. The identity of the absorbent or stripper also affects the performance.
What if you increase or decrease the number of stages?
Note: Streams 2 and 6 should always enter the bottom of the column, so change the
feed stage to be the same as the number of stages.
What if you increase or decrease the flow rate of decane (1) or nitrogen (2)?
What if you use dodecane (i.e., a heavier liquid) as the absorbent instead?
Next, this example shows an absorption column followed by a desorption column (a.k.a.
regenerator). First, propane is recovered by absorption using decane. Then, decane is
regenerated (i.e., recovered and recycled back to the absorption column) in the
desorption column. This arrangement is typical of processes involving the absorption of
impurities feeding the heavy solvent at stage 1 and the regeneration of such solvent in a
desorption/regeneration step. Typical processes include gas sweetening and gas
dehydration.
For relevant examples, see the see the examples in the Gas Processing folder.
To review the column results, first right-click the UnitOp to bring up the UnitOp menu.
Click Plot Column Profile or View Column Profile to see the data in chart or tabular
format.
27
Liquid-liquid Extraction
In this example, a countercurrent liquid/liquid extractor with 7 stages is used to recover

acetone from a mixture with benzene. The acetone and benzene enter the extractor at
the bottom, while water enters at the top. This simulation achieves 99.96% recovery of
acetone in the extract.
The solvent (water) and the feed are two essentially immiscible liquids. The solute
(acetone), to be extracted from benzene by water, is soluble in both phases.
Thermodynamic heading, choose Binary LLE, then select any combination of two
components (acetone-benzene, acetone-water, or water-benzene).
Two key design variables are 1) number of trays and 2) water flow rate. This example
shows the optimized design, but you can still modify the number of trays, feed location,
and water flow rate to see the effects in the separation.
NRTL was selected as the K-value because it serves to model the non-ideal behavior in
the liquid phase.
28
This example shows a reactive distillation of an extremely non-ideal system using an

SCDS distillation column. It involves an esterification reaction between ethanol and
acetic acid to form ethyl acetate and water.
In reactive distillation, phase equilibrium and chemical reaction occur in the same
equipment. Phase separation is controlled by phase equilibrium relations or rate-based
mass and heat transfer mechanisms (i.e., packed columns); chemical reactions are
controlled by chemical equilibrium relations or by reaction kinetics. The reaction takes
place in the liquid phase.
Kinetic data for the forward and backward reaction were entered into the column.
Double-click on the column (1) to open the SCDS Distillation Column dialog box. Notice
that Check here for reactive distillation is checked. Click OK to open the Reactive
Distillation Data menu, then click on the options to review the input data.
NRTL binary interaction parameters (BIPs) are used to account for this
thermodynamically complex system with two liquid phases and vapor phase association.
To review BIPs, click the Reports drop-down (Home tab, Results group), then under
the Flowsheet heading, choose Thermodynamics.
To review the K-value and vapor phase association selections, click Thermodynamic
Settings (Home tab, Setup group).
29
Reactor Models in CHEMCAD
produce ethyl acetate and water using all of CHEMCAD's reactor models, with the
exception of the vessel reactor, which involves dynamics. The reaction takes place in the
liquid phase and the NRTL K-value has been chosen to model the non-ideal behavior of
the mixture.
For both the equilibrium reactor and the Gibbs reactor, the reaction stoichiometry for the
forward reaction has been entered.
Note: The Gibbs reactor is not well suited to liquid-phase reactions. It is shown in this
example to illustrate its setup.
For both the continuous stirred-tank reactor (CSTR) and the plug flow reactor (PFR), the
reaction stoichiometry and kinetic data (frequency factor and activation energy) have
been entered for both the forward and reverse reactions.
For the stoichiometric reactor, the reaction stoichiometry and fractional conversion of
ethanol have been specified.
All reactor UnitOps operate isothermally at 50 °C. You may choose Adiabatic as the
Exercises:
• What is the effect of having a higher temperature on the fractional conversion?

• What is the effect of operating at a different pressure or a different pressure drop?
• What is the effect of having a larger volume for the kinetic reactors?
• What is the effect of having a non-stoichiometric feed?
To learn more about each model, open the relevant specification dialog box, then press
[F1] to open the appropriate topic in the CHEMCAD help file.
30
EREA Shift and Methanation Reactors:
Comparison Between A+B/T and Special Methods in CHEMCAD
Reactor dialog box.
the vapor phase.
This example shows how to enter the required data into a general equilibrium reactor
(first row) and how to specify the reactor type instead (second row).
The entered equilibrium data is the same that CHEMCAD uses for the shift and
methanation reactor. To learn more, press [F1] to open the CHEMCAD help file, then see
the help topic called "Equilibrium Reactor (EREA)."
31
Methanation:
A= -29.3014
B= 26248.4
Water Gas Shift:
A= -4.45469
B= 4593.17
Reaction engineering units:
Temperature: Kelvin
Pressure: Atm
Heat of Reaction: BTU
Molar flow units: Lb-moles
32
Equilibrium Reactor (EREA)
Reactor dialog box.
the vapor phase.
Note: This example is set for the shift reaction only. To simulate the methanation
reactor, include some water in the feed. Also, change the reactor type and change the
number of reactions to 2 (both the methanation and water-gas-shift reactions occur
here; thus simulation is a multi-reaction equilibria problem).
All reactor UnitOps operate isothermally at 826.85 °C. You may choose Adiabatic as the
Reference:
Thermodynamics." Seventh Edition, McGraw-Hill. pp. 483-504, Example 13.5 (modified).
33
Kinetic Reactor (KREA)
produce ethyl acetate and water using the Kinetic Reactor model. The reaction takes
place in the liquid phase. The NRTL K-value has been chosen to model the non-ideal
behavior of the mixture.
For this example, the plug flow reactor was chosen as the reactor type. You may switch
to a continuous stirred-tank reactor by selecting the option in the Kinetic Reactor dialog
box.
The first row shows the difference between the thermal modes. In adiabatic mode, no
heat transfer occurs between the reactor and the surroundings. Since this reaction is
exothermic, the temperature of the mixture increases, thus vaporizing the mixture. In
isothermal mode, the temperature is held constant by adding or withdrawing heat from
the reactor. Given the nature of the reaction, heat is removed here.
The second row shows two common ways of improving the yield when using kinetic
reactors. Reactor 3 has twice the volume and reactor 4 operates at a higher temperature
(70 °C).
Would changing the pressure and/or pressure drop have an effect?
34
reaction.
Kinetic data were retrieved from Holland, "Fundamentals of Multicomponent Distillation,"

table B-21.
Review the units for the kinetic expression on the More Specifications tab in the
Reactor dialog box.
To learn more about the Kinetic Reactor model, press [F1] to open the CHEMCAD help
file, then see the help topic called "Kinetic Reactor (KREA)."
35
Heat Exchangers: Principles and Applications
This example focuses on heat exchangers and simple fired heater models.
After running the UnitOp, it is useful to plot heat curves for the process stream (and
utility stream, if any). First click any heat exchanger to select it. Then on the Home tab,
in the Results group, click the Charts drop-down and choose Heat Curves under the
UnitOp heading. Select either chart axis option. The first option, temperature vs deltaH,
plots temperature as a function of heat duty. The second option, temperature vs %
length, plots temperature as a function of the % length of the heat exchanger area.
Note: For countercurrent heat exchangers, streams enter the unit from opposite sides.
One input stream:
a) Without phase change (heater or cooler): Specify outlet temperature. CHEMCAD

calculates the heat duty (positive for heater) and LMTD correction factor.
Sensible heat is transferred: the fluid is cooled or heated without inducing a phase
change. Plot the heat curve and notice the slope of the curve.
b) With phase change (evaporator or condenser): Specify outlet vapor fraction.

CHEMCAD calculates the outlet temperature, heat duty, and LMTD correction factor.
Plot the heat curve and notice how the slope flattens as soon as the phase change
begins.
36
c) Fired Heater: Specify outlet temperature. CHEMCAD calculates the heat required and
fuel usage to achieve the change in temperature. This UnitOp is used to heat a large
amount of material before it enters the process. Optional specifications include the
pressure drop and thermal efficiency (default = 75%). The rated heat duty and fuel
heating value are specified when a particular fired heater is rated.
Two input streams:
d) Without phase change: The process stream is heated or cooled by using a warmer or
calculates the heat duty (only the positive heat duty is reported) and LMTD. Review the
specifications and the heat curves. Plot the heat curves and notice how the slope
continuously increases/decreases for one fluid while the other fluid exhibits the opposite
trend.
e) With phase change: The process stream is heated or cooled by using a warmer or
calculates the heat duty (only the positive heat duty is reported) and LMTD. Plot the heat
curves and notice how the slope flattens during the phase change.
Note: In practice, heat exchangers exhibit a pressure drop. Its magnitude depends on
the size of the heat exchanger, as well as the flow rates and temperature change for the
streams exchanging heat.
Note: All UnitOps use simulation mode 0 Enter specifications (CHEMCAD simulation).
With this mode, outlet conditions are calculated based on thermal specifications (e.g.,
outlet temperature, vapor fraction, heat duty). Ideal heat transfer is calculated according
to Q = U*A*LMTD. U is not calculated rigorously. To use any of the other terms, you
need to have a CC-THERM license.
37
Heat Exchangers: Use Cases
This example demonstrates the use of the two-sided heat exchanger. For all cases,
steam at 300 °F is the utility stream.
Notice the outlet temperature for the utility in all cases. What do you observe?
heading.
38
Note: Heat exchangers on this flowsheet use simulation mode 0 Enter specifications
(CHEMCAD simulation). With this mode, outlet conditions are calculated based on
thermal specifications (e.g., outlet temperature, vapor fraction, heat duty). Ideal heat
transfer is calculated according to Q = U*A*LMTD. U is not calculated rigorously. To
calculate U rigorously from geometry, you need to have a CC-THERM license.
All cases with the exception of case 9 have the utility option turned off. When the utility
option is activated (UnitOp 9), CHEMCAD adjusts the flow rate of an input stream, in this
case the utility, to match the required duty (calculated) of the unit. Using this option
requires two specifications (e.g., outlet temperature for each stream), instead of only
one as in cases 1-8.
39
Heat Exchangers: Equipment Design, Sizing, and Costing
heading.
Simluation mode 0 calculates outlet conditions non-rigorously, while modes 1-6 do so

rigorously. The use of these modes requires a CC-THERM license.
(stream 3).
40
(2) Stream 7 is specified with the same steam flow rate as stream 3. The heat transfer
coefficient U is specified (but different from the one calculated for UnitOp 1), thus the
area (per shell) is calculated.
both streams.
(4) Cocurrent has been selected as the exchanger type in the Misc. Settings tab.
Countercurrent is most common due to its higher efficiency. You can change the flow
rate of water to 9000 kg/h, run the UnitOp, and then plot the heat curves to appreciate
the difference.
(5) Additional specifications can be entered under the Cost Estimations tab. The option
to run the costing report has been checked for this UnitOp.

requirement.
Shell and Tube to bring up the Shell and Tube Exchanger menu. For this example, no
specifications have been entered in the tabs, so the default settings and values are used
for the calculation. Click General Specifications and change the Calculation Mode
setting to Design.
For results, click View Results and then Summary Results.
41
Heat Exchangers: CC-THERM Modes
Mode 0 calculates outlet conditions non-rigorously, while modes 1-6 do so rigorously.

The use of these modes requires a CC-THERM license.
(stream 3).
(2) Same flow rate as stream 3 is specified for stream 7. The heat transfer coefficient U
is specified (but different than the one calculated for UnitOp 1), thus the area (per shell)
is calculated.
both streams.
(4) Rating mode shows us "Can our exchanger give us flowsheet performance?"
Shell and Tube. In the Shell and Tube Exchanger menu, select General Specifications
and set Calculation mode to Rating.
For CC-THERM:
Effective Area is "How much area does this unit have for heat transfer?"
42
Area required is "How much area does the unit require to perform the specified heat
transfer?"
Ucalc is based on rigorous calculation of heat transfer.
Ucalc is calculated from Q=U*A*LMTD using required area, outlet temperatures, and
overall duty.
Ucalc represents the apparent heat transfer of the unit.
Uservice represents the heat transfer that would occur if you observe this unit
performing as specified.
Uservice is calculated from Q=U*A*LMTD using effective area, outlet temperatures, and
heat specification for the unit.
In general, if Ucalc < Uservice, the exchanger is not capable of performing the desired
heat transfer.

requirement. Click UnitOp 5 to select it, then on the Sizing tab, in the Heat Exchanger
group, click Shell and Tube. In the Shell and Tube Exchanger menu, select General
Specifications and set Calculation mode to Design.
(6) Shell & tube simulation mode lets you answer the question: "What would happen if
these feeds went through this exchanger?"
(7) Shell & tube fouling factor rating lets you change the fouling until the predicted
temperatures out match reality.
We know the temperatures out, and the geometry.
43
Recycle: Closing the Loop
44
Nested Recycle: Closing the Inner Loop
45
Nested Recycle: Closing the Outer Loop
46
Flow Models: Input Specifications
This example shows the equipment used to change the pressure of fluids in a process.
Pumps increase the pressure of a liquid stream. When you specify discharge pressure or
pressure increase, CHEMCAD calculates the required work. If efficiency is not specified,
ideal work is calculated (efficiency = 1). Notice how lower efficiency causes the
temperature of the liquid to increase. This is because the additional work (compared to
the ideal) goes into the fluid. Pumping liquid is cheap, and the properties of the fluid are
not changed by much. If there is vapor inside the pump, CHEMCAD will issue a warning
and the pump ID will turn yellow.
Valves decrease the pressure of a fluid, either liquid, vapor, or saturated mixture. The
valve performs an adiabatic flash calculation on the inlet stream at output pressure. The
Joule-Thomson effect describes the temperature change of a fluid as it expands through
the valve. The change in enthalpy is zero and no work is produced. Notice the outlet
temperature of the streams.
Compressors increase pressure of a vapor stream. The model type (adiabatic or

polytropic), output pressure, and efficiency (relative to isentropic operation) need to be
specified. CHEMCAD then calculates the required work. Both the theoretical and actual
power are calculated. Notice that the temperature increases. Is there any difference
between the adiabatic and polytropic mode? Compressors are expensive. If there is
liquid in the inlet, CHEMCAD will issue a warning and the compressor ID will turn yellow.
A flash drum is usually placed upstream to separate any liquid present in the suction
line.
Expanders perform the opposite operation by expanding the gas, lowering its
temperature, and generating power as a result.
47
Using the Specify performance curves mode for either the pump or the
compressor/expander allows you to enter the performance curve for the equipment.
Specify performance curve is selected as the UnitOp mode, the speed lines and pump
speed specified, and the curve data entered on the appropriate column of the matrix that
appears when you click OK.
Two calculation options: 1) Fixed flow rate, calculate Pout (used in this example)
calculates the outlet pressure considering the inlet flow rate and the performance curve
data; 2) Pout from downstream uop, calc flow rate requires a downstream unit operation
such as a Node UnitOp (see the "Pressure loop - pump performance curve" example).
CHEMCAD then calculates the flow rate passing through the pump. This is used to
perform hydraulic balance on piping systems.
Equipment costing: On the Cost Estimation tab of the UnitOp dialog box, you can
enter additional specifications, then click Run the costing report after calculating unit.
To learn more, press [F1] to open the CHEMCAD help file, then see the help topics for
the Compressor/Expander, Liquid Pump, and Valve UnitOps, found under UnitOps and
Other Flowsheet Objects > UnitOps > Piping and Flow.
48
Single-branch Piping Configurations
Single Branch – Input Flow Rate:
Inlet flow rate and pump outlet pressure are known. CHEMCAD calculates pressure drop
throughout the single branch, resulting in an outlet pressure of 20.81 psia.
Add Controller – Iterate for Flow Rate:
The controller varies the output pressure of the pump until the pressure at the outlet is
exactly 20 psia.
49
Add Nodes – Simultaneously Solve for Flow Rate:
Heat exchangers do not scale (change) flow rate to balance pressure drop. For this
reason, the heat exchanger does not need its own nodes.
Nodes are used to measure pressure and hydraulic balances between unit operations on
the flowsheet.
In this example, the pressure at the outlet is known (20 psia), and the inlet flow rate is
calculated as a function of pressure.
To enter the performance curve in the pump dialog box, select Specify performance
curve as the pump mode.
50
Reports: Benzene/Toluene/Xylene Distillation
In this simulation, a mixture of benzene, toluene, and o-xylene is separated to produce

three product streams, each at least 99.9 mole % pure. To learn how to build this
flowsheet, see the example called _Process Simulation Essentials\3 Separators\3 -
Distillation column design.
The purpose of this example is to show the reports that CHEMCAD generates and how to
access them. Follow the instructions below to generate individual reports.
Report output setup:
To choose how to display reports, use the Report Viewer drop-down in the Results
group of the Home tab. Change the default report viewer by choosing among
CHEMCAD's internal report viewer, MS Word, MS Excel, and others.
Stream-based reports:
To select the active property set, use the Property Set drop-down in the Results group
of the Home tab. Choose among Quickview, Stream Composition, and Stream Property.
To customize the selected property set, click the gear icon located below the Property
Set drop-down. Then in the Property Set Preferences dialog, use the Properties tab on
the right to choose the stream properties that appear on the report. Click the Help
button to learn more.
51
Stream heading, choose either Select (type in the stream IDs one per line or click on
the streams), All Streams, Feed, Product, or UnitOp (inlet and outlet streams for a
specified UnitOp).
Note: These reports will use the flowsheet engineering units.
UnitOp-based reports:
UnitOp heading, choose:
1) Select to view UnitOp results. Enter the UnitOp IDs one per line or click on the
UnitOp symbols.
2) Spec Sheet to export detailed information into a pre-formatted Excel worksheet (one
per piece of equipment). This is useful for soliciting a manufacturing quote, for example.
Distillation reports:
Distillation heading, choose either:
1) Column Profiles to list T, P, and flow rate for a column.
2) Tray Composition to list vapor and liquid flow rate, and K-value of each component
on each stage.
3) Tray Properties to list properties such as density, viscosity, and thermal conductivity
for each stage.
Flowsheet-based reports:
Flowsheet heading, choose:
1) Topology to list all UnitOps, stream origins, and stream destinations.
2) Thermodynamics to list all components and thermodynamics used (K-value,

enthalpy model, and BIPs).
3) Mass and Energy to view mass and energy balances as well as information about
the calculation mode used, convergence, recycle loops, and cut streams, if any.
You can also customize a combination of individual reports. On the Home tab, in the
Results group, click the Reports drop-down. Click Report Writer near the bottom and
choose Consolidated, then select the sections of interest and generate the report.
52
Charts: Phase Equilibria
The purpose of this example is to show the charts that CHEMCAD generates and how to
access them.
Note: Charts marked with an asterisk are not available using this example. The feed
streams and Flash UnitOps have been specified to provide representative examples.
Review the specifications and resulting product streams. To learn more, see the
examples in the Phase Equilibria folder.
Thermodynamic heading, choose:
1) TPXY to generate TXY, PXY, and XY diagrams. Specify binary mixture and either
constant temperature or constant pressure. It’s most common to select the more volatile
component first.
2) Binary LLE to generate liquid-liquid equilibrium curves between any two components.
An activity coefficient method should be selected as the K-value model and
53
3) Binary SLE to generate solid-liquid equilibrium curves between any two components.
4) Binodal to generate a ternary phase diagram that shows the component distribution
in the two liquid phases. Enter the ternary mixture and temperature.
5) Residue Curves to display distillation zones, azeotropes, and residue curves. Specify
ternary mixture and pressure.
6) Binodal/Residue Curves to combine the curves from a binodal chart and residue
curve chart. This is useful for heterogeneous azeotropic distillation. The order in which
you select the components determines the edges of the equilateral triangle chart.
Note: The first component becomes the left edge, the second component the right edge,
and the third component the base.
Note: For the Binodal chart to be generated, the first and third components should form
two liquid phases.
Click any stream to select it. Then on the Home tab, in the Results group, click the
Charts drop-down. Under the Stream heading, choose:
1) Stream Properties to plot one selected stream property (e.g., vapor pressure,
density, viscosity) as a function of temperature. Specify the temperature range, then
click OK.
2) Phase Envelopes to plot a phase envelope. The text report includes tabulated data
and Tc, Pc, Zc values for the mixture. The critical point of the mixture is indicated.
Results at vapor fractions other than 0 and 1 can be included.
54
Charts: Benzene/Toluene Distillation
distillation model was used to perform rigorous calculations. The two columns shown
have different specifications and performance.
To learn how to build this example, see the example called _Process Simulation
Essentials\3 Separators\4 - Distillation column performance. The purpose of this
diagrams.
LLE under the Thermodynamic heading. CHEMCAD will tell you that benzene and
toluene are miscible, and thus only one liquid phase exists.
The Binodal chart is not available because these components do not form two liquid
phases. The Residue Curves chart is not available because this is a binary mixture.
55
To plot heat curves for the condenser and reboiler, first click either column to select it.
Then on the Home tab, in the Results group, click the Charts drop-down and choose
Heat Curves under the UnitOp heading.
To plot profiles for either column, first click the UnitOp to select it. Then on the Home
tab, in the Results group, click the Charts drop-down and choose Column Profiles
"Output and Reports." The "Graphical Reports" section of this topic addresses charts.
56
Charts: Exchangers and Plug Flow Reactor
In this example, acetic acid and ethanol react to form ethyl acetate and water according
to the reversible esterification reaction. The reaction takes place in the liquid phase, and
the NRTL K-value has been chosen to model the non-ideal behavior of the mixture.
In addition, the Plug Flow Reactor was chosen as the reactor type. The purpose of this
diagrams.
LLE under the Thermodynamic heading. CHEMCAD will tell you that acetic acid and
ethanol are miscible, and thus only one liquid phase exists.
On the Home tab, in the Results group, click the Charts drop-down and choose
Binodal/Residue Curves under the Thermodynamic heading. Enter the ternary mixture
and specify pressure.
57
Note: The Binodal chart is not available because these components do not form two
liquid phases.
For both heat exchangers, the utility option is active, allowing CHEMCAD to determine
the utility flow rate provided two thermal specifications. The first heat exchanger is
specified as countercurrent, while the second is specified as cocurrent (see the Type
specification on the Heat Exchanger dialog’s Misc. Settings tab). The heat curve will
change depending on what type is selected.
To plot heat curves for either heat exchanger, first click the UnitOp to select it. Then on
the Home tab, in the Results group, click the Charts drop-down and choose Heat
Curves under the UnitOp heading. For more on heat exchangers, see the see the
examples in _Process Simulation Essentials\5 Heat Exchangers.
The Plug Flow reactor is adiabatic, so no heat transfer occurs between the reactor and
the surroundings. Since this reaction is exothermic, the temperature of the mixture
increases.
reaction.
Kinetic data was retrieved from Holland, "Fundamentals of Multicomponent Distillation,"

table B-21.
Review the units for the kinetic expression by clicking the More Specifications tab in
the Reactor dialog box. For more on reactors, see the examples in _Process
Simulation Essentials\4 Reactors.
To look at the reactor profiles, first click UnitOp 2 to select it. Then on the Home tab, in
the Results group, click the Charts drop-down and choose Plug Flow Reactor Profile
under the UnitOp heading. Select the components and independent variable of interest.
For example, plot moles of both acetic acid (reactant) and ethyl acetate (product) vs
reactor volume (axial length), and include temperature (check the option).
To learn more about charts, press [F1] to open the CHEMCAD help file, then see the
help topic called "Output and Reports." The "Graphical Reports" section of this topic
addresses charts.
58
Tools: UnitOps
This example shows several of CHEMCAD's utility tool UnitOps, which are used in
building and running flowsheets. Familiarize yourself with basic use of CHEMCAD as
demonstrated in the earlier CHEMCAD Essentials examples before using these UnitOp
tools.
Flash command (at a stream):
The Flash button on a stream dialog allows for a quick flash calculation. Define the
stream by specifying composition and two variables (T, P, or vapor fraction), then click
the Flash button located at the upper left corner of the Edit Streams dialog box. For
example, specify Stream 1 vapor fraction = 0.5 and P = 1 bar. Clicking Flash will show
you the temperature at this condition. Transport properties can be seen in the stream
properties report, or by hovering over the stream line with the Flowsheet Quickview
feature turned on.
Feed-backward and Feed-forward Controller UnitOp:
In Feed-backward mode, the controller behaves as a solver routine. In this example, the
controller (2) adjusts the thermal specification inside the heater (i.e., temperature out)
until the vapor fraction of stream 3 is 50% vaporized. The controller will change the
adjusted variable and run UnitOps until stream 3 reaches the 50% vapor target, then
determine if the solution has been found.
In Feed-forward mode, the Controller UnitOp allows a variable to be transferred forward

to another location on the flowsheet.
59
To learn more, click the Help button in the Controller dialog box, or see the controller
examples in _Process Simulation Essentials\9 Tools. A separate PID controller
UnitOp is available for dynamic simulations.
Stream Reference UnitOp:
This UnitOp can transfer stream information to another process stream (i.e., a feed or an
isolated stream). It should be placed downstream of the UnitOp that calculates the
information to be passed. Various modes and transfer options are available, which can
be reviewed by clicking the Help button in the Stream Reference dialog box.
For this example, the stream reference (3) passes stream information from stream 5 to
stream 7.
Node UnitOp:
Nodes are used to measure pressure and perform hydraulic balances between unit
operations on the flowsheet. They are placed upstream and downstream of pipes,
pumps, and control valves in piping systems. For this example, the nodes facilitate the
pressure drop calculation across the pipe. To see other examples where nodes are used,
go to the My Simulations directory, and in your examples subdirectory, find the Piping
folder.
60
Tools: META UnitOp
This example shows one of CHEMCAD's UnitOp tools, which is used in building and
running flowsheets. We do not recommend using this tool if you have only recently
started using CHEMCAD.
It is not unusual for multiple flowsheets to model various parts of a process. Integrated
flowsheets may be too large and complicated to handle. In addition, these flowsheets
may have different components and thermodynamics. The subflowsheet unit operation
(META UnitOp) sends stream data to a second flowsheet (child simulation), runs it, and
returns data to the parent flowsheet.
This example sends data to a simulation called "2.2 - META unit - child simulation",
stored in the same location as this simulation.
The META UnitOp requires the specification of inlet and outlet streams for both the
parent and child simulations, as well as the path for the child simulation, which you can
generate by browsing for the file of interest.
"Subflowsheet Unit Operation (META)."
Note: The META UnitOp can only run using the sequential modular calculation sequence.
61
Tools: Child Simulation for META UnitOp
The purpose of this flowsheet is to serve as the child simulation for the simulation called
"2.1 - META unit - parent simulation", stored in the same location as this simulation.
The META UnitOp defines the feed stream (stream 1), runs this simulation, and sends
the product stream (stream 3) back to the parent flowsheet.
62
Tools: Sensitivity Analysis
distillation model is used to perform rigorous calculations. The goal is to obtain the
highest benzene purity and recovery in the distillate.
Purity = benzene mole fraction

Recovery = benzene mole rate in distillate/benzene mole rate in feed
Base case column is designed as follows:
Condenser type: Total or no condenser

Feed stage (F) = 10
50% vaporized feed
Reflux Ratio (R) = 1
To review the column results, first right-click Tower 4 to bring up the UnitOp menu. Click
Plot Column Profile or View Column Profile to see the data in chart or tabular
format.
63
The next step is to investigate the effect of changing a parameter or specification. This
activity can be carried out automatically using the Sensitivity Analysis feature. Sensitivity
analyses help us investigate the best parameters for a column that has 20 stages.
Note: This tool enables you to test multiple cases efficiently, but it does not give you the
optimum answer. However, the reports and charts can help you decide the best
operation based on design specifications, operational constraints, or economics.
This simulation includes three sensitivity analyses, designed to find the best operating
parameters for the column. To view the analyses, first click the Analysis tab, then select
an item from the Sensitivity group drop-down.
The analysis named "FeedLoc" varies the feed stage location from stage 2 to stage 19. It
records the mole fraction and mole rate of benzene in the distillate.
The analysis named "Reflux" varies the reflux ratio specification from 1 to 15. It records
the condenser and reboiler duties, as well as the mole fraction and mole rate of benzene
in the distillate.
The analysis named "2variables" varies the column pressure drop from from 0 to 5 bar
and the bottoms mole flow rate from 10 to 70 kmol/h. It records the bottoms
temperature, as well as the mole fraction and mole rate of benzene in the distillate.
Note: Each independent variable is treated separately. This tool cannot find correlations
between the parameters. It sets the bottom flow rate at 10 kmol/h and varies the
pressure drop. Then it changes to 20 kmol/h and repeats for each value of pressure
drop.
To review or modify the settings for the selected analysis, click Edit Sensitivity
Analysis. Click OK to close this dialog.
To run the selected analysis, click Run All. Upon completion, click Plot Results or
Report Results to see the data in chart or tabular format.
64
Controller: Simple Applications
dialog box.
table of units.
65
Controller: Refrigeration Cycle
This example shows a simple refrigeration cycle and the use of CHEMCAD's Flash
command and Controller UnitOp.
The goal is to cool 90,000 kg/h of process water from 27 °C to 12 °C. Water is used as
the refrigerant.
Stream 1: Saturated steam enters the compressor at 1 kPa and is compressed to 10

kPa by specifying the outlet pressure. The compressor is adiabatic and 80% efficient
based on isentropic operation.
The isolated stream is used to perform a quick flash calculation to get the temperature
estimates. Specify amount, composition, pressure, and vapor fraction for the stream,
then click the Flash button in the upper left corner of the Edit Stream dialog, to calculate
temperature and enthalpy.
66
Guess an amount of refrigerant and specify P = 1 kPa and vapor fraction = 0 to get the
saturation temperature.
Note: Having saturated steam at the entrance of a compressor is risky. If the

Compressor UnitOp detects any liquid in the inlet, the UnitOp ID will turn yellow and
issue a warning. It is recommended to have saturated steam with a few degrees of
superheat.
Stream 2: Superheated steam enters the condenser from which it emerges as a

saturated liquid at 10 kPa. This is done by specifying the vapor fraction in the condenser
to be 1e-005.
Stream 3: Saturated water flashes through a valve, which reduces the pressure back to
1 kPa.
Stream 4: Liquid is vaporized through the evaporator, producing saturated vapor at 1

kPa.
The water that needs to be cooled down also passes through the evaporator, thus
exchanging heat with the refrigerant.
The cycle is closed when streams 1 and 5 have the same properties.
Note: The amount of process water is known, as well as its required outlet temperature.
The amount of refrigerant, however, is unknown.
For this example, a guess of 1,000 kg/h of refrigerant was used to run the simulation. To
have the same properties in streams 1 and 5, the temperature of stream 5 was specified
to be 7 °C in the heat exchanger. Because the temperature of the refrigerant is
specified, the temperature of the process water is allowed to vary. Here the specification
is not met when a mass flow rate of 1,000 kg/h is used.
Instead of guessing the mass flow rate of refrigerant, a feed-backward controller is used.
The controller "looks" at the temperature of stream 15 and manipulates the mass flow
rate in stream 9 until the temperature of stream 15 is effectively 12 °C. Once the
controller converges, the mass flow rate of refrigerant that results in an outlet
temperature of 12 °C for the process water is replaced in the feed stream specification
dialog box.
Note: this example is actually a closed cycle. However, closing the loop requires streams
9 and 13 to be very close beforehand. DO NOT attempt to draw a flowsheet from scratch
with the loops closed. It is recommended to leave the flowsheet with the loop open to
avoid convergence problems or convergence to a different solution.
Reference: Example modified from Abbott, M. M. & Van Ness, H. G. (1989). Schaum's
Outline of Thermodynamics with Chemical Applications. New York, Mc-Graw-Hill, p. 311.
67
Controller: Separators
68
dialog box.
table of units.
69
CHEMCAD
User Guide
CHEMCAD User Guide
Table of Contents
Chapter 1 – Introduction to CHEMCAD

Overview of CHEMCAD and Its Uses.................................................................................................... 1
CHEMCAD Products and Features ..................................................................................................... 3
CHEMCAD Features by Module ......................................................................................................... 4
UnitOps by Module ............................................................................................................................... 5
Chapter 2 – Getting Started with CHEMCAD

Creating a User Support Center Account ............................................................................................... 8
Downloading the Software ....................................................................................................................... 9
Installing the software ............................................................................................................................... 9
Licensing CHEMCAD ............................................................................................................................. 12
Types of CHEMCAD Licenses ........................................................................................................... 12
License Settings..................................................................................................................................... 12
Updating a License ............................................................................................................................... 14
Getting Help with CHEMCAD .............................................................................................................. 17
Online Help ........................................................................................................................................... 17
The Chemstations Website .................................................................................................................. 17
Contacting Chemstations Technical Support ................................................................................... 17
Chapter 3 – The CHEMCAD Interface

The CHEMCAD Window ....................................................................................................................... 19
The Command Ribbon ......................................................................................................................... 20
The Quick Access Toolbar ................................................................................................................... 20
The Workspace ..................................................................................................................................... 21
The Explorer Pane ................................................................................................................................ 21
The Palette Pane.................................................................................................................................... 23
CHEMCAD User Guide i

Table of Contents
The Messages Pane ............................................................................................................................... 25

Other CHEMCAD Window Commands .......................................................................................... 26
Customizing the CHEMCAD Screen .................................................................................................... 26
Viewing and Hiding Screen Elements ............................................................................................... 27
Resizing and Moving Items ................................................................................................................ 27
Pinning and Unpinning Panes............................................................................................................ 28
Flowsheet Drawing Tools ....................................................................................................................... 29
The Workspace Group ......................................................................................................................... 30
The Insert Group .................................................................................................................................. 31
The Objects Group................................................................................................................................ 32
Other Useful Interface Hints .................................................................................................................. 34
Undo and Redo ..................................................................................................................................... 34
Flowsheet Quickview .......................................................................................................................... 34
Adjusting Your View of the Workspace ........................................................................................... 35
Locking Flowsheet Elements .............................................................................................................. 36
Chapter 4 – Working with Simulation Files

About CHEMCAD Simulation Files ..................................................................................................... 39
User Components in CHEMCAD ...................................................................................................... 40
Example Files ........................................................................................................................................ 40
Opening an Existing Simulation ............................................................................................................ 40
Creating a New Simulation .................................................................................................................... 41
Saving a Simulation ................................................................................................................................. 41
Saving Different Cases for the Same Simulation ............................................................................. 42
E-mailing a Simulation ............................................................................................................................ 43
Sending from Within CHEMCAD ..................................................................................................... 43
Attaching to an E-mail ......................................................................................................................... 43
Working with CHEMCAD Files from Previous Versions .................................................................. 44
Chapter 5 – Building and Using a Basic Simulation

Starting a New Simulation ...................................................................................................................... 45
Specifying Engineering Units ................................................................................................................. 46
Selecting Chemical Components ........................................................................................................... 46
Finding a Component .......................................................................................................................... 47
Adding a Component .......................................................................................................................... 49
Changing the Order of Selected Components .................................................................................. 49
Removing Items from the Selected Components List ..................................................................... 50
ii CHEMCAD User Guide

Table of Contents
Selecting K-value and Enthalpy Options.............................................................................................. 50

Using the Thermodynamic Suggestions Dialog .............................................................................. 50
Manually Selecting Thermodynamics Settings ................................................................................ 51
Drawing the Flowsheet ........................................................................................................................... 52
Adding UnitOps ................................................................................................................................... 52
Feed and Product Arrows ................................................................................................................... 56
Drawing and Connecting Streams ..................................................................................................... 56
Defining Streams ...................................................................................................................................... 60
Thermodynamic Properties ................................................................................................................ 61
Stream Composition............................................................................................................................. 61
Total Flow Properties ........................................................................................................................... 61
Specifying Equipment Parameters ........................................................................................................ 62
Running the Simulation .......................................................................................................................... 63
Reviewing the Results ............................................................................................................................. 63
Chapter 6 – Using CHEMCAD for High-Fidelity Modeling

What is high-fidelity modeling? ............................................................................................................ 65
Criteria for High-fidelity Modeling ....................................................................................................... 66
Introduction to Equipment Sizing ......................................................................................................... 66
High-fidelity Modeling and Sizing for Common UnitOps ................................................................ 67
Piping ..................................................................................................................................................... 67
Pumps, Compressors, and Expanders ............................................................................................... 68
Vessels and Tanks ................................................................................................................................ 68
Valves ..................................................................................................................................................... 70
Columns ................................................................................................................................................. 70
Heat Exchangers ................................................................................................................................... 73
Relief Devices ........................................................................................................................................ 74
Licensing Considerations for High-fidelity Modeling........................................................................ 75
Chapter 7 – Building and Using a Dynamic Simulation

What do we mean by dynamics? ........................................................................................................... 77
Licensing Considerations ........................................................................................................................ 77
Additional Input for Dynamic Operation ............................................................................................ 78
Strategies for Dynamic Simulations................................................................................................... 79
Setting up Dynamic Operation .............................................................................................................. 79
Switching to Dynamics ........................................................................................................................ 79
Setting the Run Time............................................................................................................................ 80
CHEMCAD User Guide iii

Table of Contents
Selecting Streams and UnitOps .......................................................................................................... 81

Initial State Settings ................................................................................................................................. 82
Save As Initial State .............................................................................................................................. 82
Reset to Initial State .............................................................................................................................. 83
Running a Dynamic Simulation ............................................................................................................. 83
Run from Initial State ........................................................................................................................... 84
Run from Current State ....................................................................................................................... 84
Run One Step at a Time ....................................................................................................................... 84
Output from Dynamic Simulations ....................................................................................................... 85
Reviewing the Flowsheet Specifications ........................................................................................... 85
Plotting Dynamic Results .................................................................................................................... 85
Text-based Dynamic Reports .............................................................................................................. 86
Chapter 8 – Output and Reports

The Basics: Generating Individual Charts and Reports ..................................................................... 87
The Charts Gallery ................................................................................................................................... 88
Thermodynamic ................................................................................................................................... 88
Stream .................................................................................................................................................... 89
UnitOp ................................................................................................................................................... 90
Dynamic ................................................................................................................................................. 90
User......................................................................................................................................................... 91
Chart Tab Commands ............................................................................................................................. 91
Edit Group ............................................................................................................................................. 92
Chart Settings Group ........................................................................................................................... 92
X Axis, Y Axis, Secondary Y Axis, and Tertiary Y Axis Groups.................................................... 93
A Axis, B Axis, and C Axis Groups ................................................................................................... 94
Window Group ..................................................................................................................................... 94
Adding Chart Data Manually with the User Series Feature .............................................................. 94
Adding a New User Series .................................................................................................................. 94
Displaying a User Series on a Chart .................................................................................................. 95
Editing User Series Values .................................................................................................................. 95
Importing Values for a User Series .................................................................................................... 95
Adding Data Points to a Ternary Chart ............................................................................................ 96
Deleting a User Series .......................................................................................................................... 96
The Reports Gallery ................................................................................................................................. 96
Stream .................................................................................................................................................... 97
UnitOp ................................................................................................................................................... 98
iv CHEMCAD User Guide

Table of Contents
Distillation ............................................................................................................................................. 98
Flowsheet ............................................................................................................................................... 99
Dynamic ............................................................................................................................................... 100
UnitOp and Stream Groups .................................................................................................................. 100
Creating a Group ................................................................................................................................ 100
UnitOp and Stream Group Commands .......................................................................................... 101
Choosing Groups in the Select Streams and Select UnitOp Dialogs ........................................... 102
Report Viewer Setup.............................................................................................................................. 102
Printing CHEMCAD Reports and Charts .......................................................................................... 103
Consolidated Reports and the CHEMCAD Report Writer .............................................................. 103
Choosing and Ordering Report Sections ........................................................................................ 104
Selecting Flowsheet Elements ........................................................................................................... 105
Formatting Report Sections............................................................................................................... 105
Naming the Report and Choosing a Destination ........................................................................... 106
Selecting a Report Viewer for Consolidated Reports .................................................................... 107
Property Sets ........................................................................................................................................... 107
Built-in Property Sets ......................................................................................................................... 107
User-created Property Sets ................................................................................................................ 107
Different Sets for Different Purposes ............................................................................................... 107
The Property Set Preferences Dialog ............................................................................................... 108
Active Set Designations ..................................................................................................................... 109
Editing a Property Set ........................................................................................................................ 109
Creating a New Property Set ............................................................................................................ 109
Copying an Existing Property Set .................................................................................................... 110
Format Tab Options ........................................................................................................................... 111
Resetting Built-in Property Sets........................................................................................................ 111
Deleting a User-added Property Set ................................................................................................ 111
Using the Property Set Library ......................................................................................................... 111
Sharing Property Sets with Other CHEMCAD Users ................................................................... 113
Creating Process Flow Diagrams ......................................................................................................... 113
Adding Flowsheet Databoxes ........................................................................................................... 113
Using Title Blocks ............................................................................................................................... 117
Using the Layers Feature for Selective Viewing and Printing ..................................................... 119
Printing a Process Flow Diagram ..................................................................................................... 122
CHEMCAD User Guide v

Table of Contents
Chapter 9 – Customizing CHEMCAD

Flowsheet Templates ............................................................................................................................. 123
Creating a Template ........................................................................................................................... 124
Viewing a Template’s Properties ..................................................................................................... 124
Applying a Template ......................................................................................................................... 124
Renaming or Deleting a Template ................................................................................................... 125
Creating Custom Components............................................................................................................. 125
Adding a Single Component ............................................................................................................ 125
Defining a Petroleum Assay Range ................................................................................................. 129
Importing a Neutral File .................................................................................................................... 130
Customizing Thermodynamics ............................................................................................................ 130
Creating a Custom K-value or Enthalpy Model ............................................................................ 131
Creating a Custom Mixing Rule ....................................................................................................... 132
Visual Basic Applications (VBA) ......................................................................................................... 132
Defining a Reaction, Mixing Rule, or UnitOp ................................................................................ 132
Using a VBA-defined Reaction ......................................................................................................... 133
Using a VBA-defined Mixing Rule .................................................................................................. 134
Using a VBA-defined UnitOp ........................................................................................................... 134
Customizing UnitOp Palettes............................................................................................................... 135
Creating a Custom Palette ................................................................................................................. 135
Copying an Existing Palette .............................................................................................................. 135
Renaming a Palette ............................................................................................................................. 136
Using a Custom Color Scheme to Change UnitOp Symbol Colors............................................. 136
Resetting Palettes to Default Configuration ................................................................................... 137
Creating Custom UnitOp Symbols ...................................................................................................... 137
Starting the UnitOp Designer ........................................................................................................... 138
Drawing and Sizing the Symbol....................................................................................................... 138
Saving the Symbol Drawing ............................................................................................................. 139
Adding and Locating Ports ............................................................................................................... 139
Specifying Ports .................................................................................................................................. 139
Publishing the UnitOp Symbol ........................................................................................................ 140
Time-saving Strategies for Creating Multiple Custom Symbols ................................................. 141
Creating Custom UnitOps .................................................................................................................... 143
Creating a Custom UnitOp Dialog Box ........................................................................................... 144
Customized Costing Calculations ....................................................................................................... 145
vi CHEMCAD User Guide

Table of Contents
Chapter 10 – Data Interfaces

Excel Data Mapping .............................................................................................................................. 151
Creating an Excel Data Map ............................................................................................................. 152
Data Map Execution Rules ................................................................................................................ 155
Creating Excel UnitOps ......................................................................................................................... 157
Specification Sheets ................................................................................................................................ 157
Using CHEMCAD as an OPC Server .................................................................................................. 158
OPC Applications ............................................................................................................................... 158
OPC Compliance ................................................................................................................................ 159
Enabling CHEMCAD as an OPC Server ......................................................................................... 159
Reading and Writing Values to CHEMCAD Using OPC ............................................................. 159
OPC Server Operations ..................................................................................................................... 160
CHEMCAD OPC Namespace........................................................................................................... 160
COM Interfaces....................................................................................................................................... 161
Connecting Excel and CHEMCAD: A Simple COM Interface..................................................... 161
CHEMCAD User Guide vii

Table of Contents
viii CHEMCAD User Guide

Chapter 1
Welcome to CHEMCAD, a powerful and effective software tool for chemical process
simulation. Whether you’re a new or experienced CHEMCAD user, you’ll appreciate
the program’s user-friendly, feature-rich interface. Creating flowsheets and running
simulations is fast and easy with CHEMCAD, and the program is highly
customizable to fit your needs and the way you work.
This User Guide will help you get up and running with CHEMCAD, from
installation and licensing to details on using dynamics and data interfaces.
Overview of CHEMCAD and Its Uses

Today’s chemical processing industry (CPI) faces numerous challenges:
unpredictable fuel and feedstock costs, reduced engineering staff, shorter product
life cycles, increased global competition, and increased regulation. These challenges
require that CPI companies seek out and use the best tools to increase productivity
and improve engineering decisions.
CHEMCAD is a powerful and flexible chemical process simulation environment,
built around three key values of innovation, integration, and open architecture.
These values create important advantages for CHEMCAD users:
• The latest chemical engineering techniques at your fingertips
• All functionality united in a single software environment
• Seamless connection to the chemical engineering computing environment, with
links to tools such as MS Excel and Word and interfaces such as COM, DCOM,
OPC, CAPE-OPEN, and XML
CHEMCAD User Guide 1

CHEMCAD combines a state-of-the-art graphical user interface (GUI), an

extensive chemical component database, a large library of thermodynamic data, and
a library of the most common unit operations to give users the ability to provide
significant and measurable returns on their investment. In addition, the program is
customizable to allow custom chemicals, thermodynamics, unit operations,
calculations, and reporting—all ingredients for a powerful user experience.
CHEMCAD is capable of modeling continuous, batch, and semi-batch processes,
and it can simulate both steady-state and dynamic systems. This program is used
extensively around the world for the design, operation, and maintenance of chemical
processes in a wide variety of industries, including oil and gas exploration,
production, and refining; gas processing; commodity and specialty chemicals;
pharmaceuticals; biofuels; and process equipment manufacturing.
Within all these industries, chemical engineers work every day with CHEMCAD
to address a variety of challenges:
• Initial design of new processes
• Optimization or de-bottlenecking of existing processes
• Performance monitoring of processes
• Design and rating of process equipment such as vessels, columns, heat
exchangers, piping, valves, and instrumentation
• Evaluation of safety relief devices
• Heat exchanger sizing
• Pressure and flow balancing of complex piping networks
• Reconciliation of plant data
• Economic comparisons of process alternatives
• Advanced process control (APC), including model predictive control (MPC),
real-time optimization (RTO), and operator training systems (OTS)
• Scale-up of processes from lab-scale to pilot-scale, and from pilot-scale to full-
scale
• Binary interaction parameter (BIP) regression from process or lab data
• Batch reaction rate regression from process or lab data
No matter how complex your process, CHEMCAD is capable of delivering the
results you need to stay competitive in an increasingly fast and fluid global market.
Easy to learn and highly customizable, CHEMCAD can put future-proof solutions
within easy reach of your engineering staff.
2 CHEMCAD User Guide

CHEMCAD Products and Features

The CHEMCAD suite consists of several modules that serve specific purposes.
Depending on your particular needs, you may have purchased some or all of these
modules. The following are brief descriptions of the various CHEMCAD modules
and their most common uses.
CC-STEADY STATE
The main CHEMCAD product, known as CC-STEADY STATE, enables you to
design new processes, rate existing processes, and optimize processes in steady state.
CC-DYNAMICS
The module known as CC-DYNAMICS makes it possible to design new and rate
existing processes using a dynamic simulation. This module is fully integrated with
CHEMCAD to make switching between steady state and dynamics easy and
intuitive. Using CC-DYNAMICS, you can easily simulate everything from simple
vessel accumulation to complex control systems on columns. This module also
provides tools for simulation of continuous stirred-tank reactors (CSTRs), including
complex reaction rate and pressure calculation.
CC-BATCH
The CC-BATCH product enables you to design, rate, or optimize a batch distillation
column. CC-BATCH includes a scheduling interface to allow an “operation step”
approach to simulation of batch columns.
CC-THERM
The CC-THERM product lets you design a single heat exchanger, or vet a vendor’s
heat exchanger design. It is also ideal for customers who want to rate existing
exchangers in new service, or to perform calculations on hypothetical situations. CC-
THERM can simulate shell-and-tube, air-cooled, plate-and-frame, and double-pipe
exchangers. Full integration with CHEMCAD makes it possible to calculate exit
conditions from exchanger geometry for high-fidelity simulations.
CC-SAFETY NET
The CC-SAFETY NET product provides the capability to design or rate piping
networks and safety relief devices and systems, in both steady-state and dynamic
systems. The steady-state features of CC-SAFETY NET are included with CC-
STEADY STATE. This product enables users to make simultaneous flow- and
pressure-balanced simulations—even in reverse-flow situations—for single- or
multi-phase flow.
CC-FLASH
The CC-FLASH module provides physical property and phase equilibrium data, as
well as property prediction and regression. CC-FLASH is a subset of CC-STEADY
STATE, and is meant for customers who do not need full flowsheet simulation tools.

CHEMCAD Features by Module

The following matrix lists the features associated with each component of the
CHEMCAD suite. For a more detailed explanation, or to inquire about a particular
component or feature, please contact Chemstations or your CHEMCAD distributor
(see complete contact information at www.chemstations.com).
CC-STEADY STATE
CC-SAFETY NET
CC-DYNAMICS
CC-THERM
CC-BATCH
CC-FLASH
VB/COM/OPC/Data Map  
Sensitivity/optimization   
Sizing (line/valve/orifice/vessel)   
Run steady state     
Run dynamics  
Run recycles   
Costing   
Reconciliation  
Sizing columns   
Sizing heat exchangers 
Economics  
Reports (incl. Excel)      
DIERS   
CO2 solid    
Hydrates    
Depress    
TOC/COD    
Pure regression      
BIP regression      
Electrolyte regression      
Rate regression  
Units calculator      
Execute parser  
Environmental report      
Simple calculator      
Spec sheet     

UnitOps by Module
The availability of certain unit operations, or UnitOps, in CHEMCAD simulations is
a function of which modules you have licensed. The following matrix lists all
available UnitOps and the CHEMCAD modules associated with them.
CC-STEADY STATE
CC-SAFETY NET
CC-DYNAMICS
CC-THERM
CC-BATCH
CC-FLASH
Baghouse filter  
Batch column 
Calculator  
Centrifuge  
Component separator  
Compressor   
Control valve   
Controller   
Crusher/grinder  
Crystallizer  
Cyclone  
Divider    
Electrostatic precipitator  
Equilibrium reactor  
Excel unit  
Expander   
Fired heater  
Flash    
Gibbs reactor  
Heat exchanger    
Hydrocyclone  
Kinetic reactor  
Liquid/liquid extractor  
LNGH exchanger  
Loop  
Membrane  
Mixer    

CC-STEADY STATE
CC-SAFETY NET
CC-DYNAMICS
CC-THERM
CC-BATCH
CC-FLASH
Node   
PID controller   
Pipe simulator   
Polymer reactor
Pump   
Ramp controller   
Relief device  
Run subflowsheet META unit  
SCDS distillation column  
Screen  
Sedimentator  
Shortcut column  
Solids dryer  
Solids washer  
Stoichiometric reactor  
Stream reference  
Tank 
Time delay  
Time switch  
Tower distillation column  
Tower plus distillation column  
User-added module  
Vacuum filter  
Valve   
Venturi scrubber  
Vessel  
Vessel reactor  

Chapter 2
To start using CHEMCAD, you’ll need to obtain the software, install it on your
computer, and set up a valid software license. This chapter provides step-by-step
instructions for these tasks.
Before you begin, please ensure that your PC meets the recommended system
requirements, as listed below. It’s also a good idea to find out whether your copy of
CHEMCAD will rely on a
network license; if it will, make
CHEMCAD System Requirements sure to ask your network
Processor: 1 GHz or faster, 32- or 64-bit administrator for all the
Operating system: Windows 7 or later information that you’ll need
(all 32- and 64-bit versions) when installation is complete
RAM: 1 GB for 32-bit, or 2 GB for 64-bit and it’s time to set up
Video card: DirectX 9 graphics device with licensing.
WDDM 1.0 or higher driver
If you’ll be using a
Display resolution: 1920 x 1080 or higher
hardware dongle to license
Hard disk space: 16 GB (32-bit) or 20 GB (64-
CHEMCAD, make sure the
bit) for installation, 1 GB free space
recommended dongle is inserted into a USB
Productivity software: Some features require port before you attempt to run
Mi ft Offi ® the program.
To obtain the CHEMCAD
installation file, you’ll need a live Internet connection and a web browser. You can
either download the file directly onto the system where you plan to install
CHEMCAD, or download the file and place it onto a portable drive for installation

on a different computer. In either case, the download process requires that you log
into Chemstations’ User Support Center.
Creating a User Support Center Account

The first time you visit Chemstations’ User Support Center, you’ll need to set up a
user account. Follow the steps below to do this.
1. On the Chemstations website home page (www.chemstations.com), click the
User Login button in the upper right area of the screen.
2. On the login screen, click the Forgot your password? button.
Figure 2-01: Clicking the Forgot your password? button on the login screen
3. On the next screen, enter a valid e-mail address, and click the Send button. Be
sure to use your company address, as the login system will match your address
against our customer database.
4. If your address is found, you will receive an e-mail from CHEMCAD Technical
Support, offering a link to reset your password. Follow the instructions in the e-
mail and at the password reset screen to complete your registration.
Note: In the event you do not receive a password reset e-mail within 24 hours, your
address may not have been found in our database. Please contact Chemstations
Technical Support (support@chemstations.com) for assistance.

Downloading the Software

Once your user login is established, you can download the latest version of
CHEMCAD from the Chemstations website (www.chemstations.com).
On the home page, click the User Login button. The next screen will invite you to
sign in. When you have done this, click the Downloads link at the top of the screen.
The resulting Downloads list will include the .exe version of the latest
CHEMCAD installation file. When you have downloaded this file to your local
system, you can begin installation.
Installing the software

Locate the installation file, called CHEMCAD_version number_Setup.exe, and
double-click it to start the installation. The first InstallShield Wizard screen appears.
Figure 2-02: The CHEMCAD NXT - InstallShield Wizard screen
Click Next to begin the installation process. The License Agreement screen
appears, listing the terms of the CHEMCAD standard license. Once you’ve read and
understood the license terms, you’ll need to click the I accept the terms in the license
agreement button before you can click Next to proceed. Note that you have the option
to print a copy of the license agreement from this screen.
Figure 2-03: The License Agreement screen

The Destination Folder screen appears next, displaying the name of the folder
into which the CHEMCAD files will be installed by default. Normally, this
destination is C:\Program Files\Chemstations\CHEMCAD (or some variation, based
on your version of Windows), and it is recommended that you use this location
unless you have a specific need to install the program elsewhere. Click the Change
button if you want to change the file destination, or click Next to accept the
suggested destination and proceed.
Figure 2-04: The Destination Folder screen
The Setup Type screen now appears, offering a choice between complete and
custom installation. Each type of installation is described on the screen. Either accept
the default setting of Complete or click Custom to select specific components to
install, then click Next to proceed.
Figure 2-05: The Setup Type screen
This brings you to the Ready to Install the Program screen. Note that on this
screen, and in fact on any screen in the installation process, you can click Back to
return to a previous screen and verify or change your installation options. If you are
satisfied with your settings as they are, click Install to start the installation.

Figure 2-06: The Ready to Install the Program screen
The Installing CHEMCAD Suite screen appears, showing the progress of your
installation with a green status bar.
Figure 2-07: Status bar showing the progress of CHEMCAD installation
During installation, you may notice a second, smaller installation window that
pops up. This shows the progress of various software components that are being
found and installed so that CHEMCAD installation may proceed. To ensure
successful completion of the install procedure, be sure to leave this window open; it
will close automatically when all components are in place.
Figure 2-08: Software component installation message
When installation is complete, you’ll see one final screen, which states that the
InstallShield Wizard has completed installation of the CHEMCAD Suite. Click
Finish to close the installer window.

Figure 2-09: The InstallShield Wizard Completed screen
Licensing CHEMCAD
Before you can use CHEMCAD, you’ll need to set up a licensing scheme of some
type. Depending on your particular licensing agreement, you will use one of several
types of licenses to run CHEMCAD.
Types of CHEMCAD Licenses

The various types of CHEMCAD licenses are designed to fit different users’
software, hardware, and networking needs. Most licenses require the use of a
hardware device, commonly known as a dongle, to run the program.
The dongle simply plugs into a USB port on the computer, and must be plugged
in any time the program runs. If you work on a network with other CHEMCAD
users, your license may rely on a dongle plugged into a network server elsewhere in
your organization, rather than one plugged directly into your computer.
You or your organization may use one of the following types of dongles:
• SuperPro single-user dongle
• SuperProNet dongle for network use
In some instances, software licensing is provided without the use of a hardware
device:
• RMS License Manager software, which runs over a local- or wide-access
network
• System Authorization, a method that authorizes a single-user machine for
a limited time (used for software evaluation)
License Settings
To run CHEMCAD for the first time, make sure that your dongle (if applicable) is
plugged in properly, and then start the program. From the Windows Start menu,
select All Programs > Chemstations > CHEMCAD NXT.

Note: A Standard License screen appears only the first time that you run
CHEMCAD after installation. After you have reviewed the license agreement, click
Yes to continue.
The program opens, displaying a CHEMCAD splash screen. After a short time,
this screen is replaced by the CHEMCAD License Monitor dialog box, which
displays information about the license(s) that your computer is using to run
CHEMCAD.
Figure 2-10: The CHEMCAD License Monitor, displaying licenses from a local hardware dongle
Note: In some cases, this dialog may initially display with the title Searching for
Licenses, indicating that CHEMCAD has not yet detected a valid license. If your
computer is experiencing slow communication with the license server system,
CHEMCAD may simply need more time to detect the license(s). As soon as any
valid license is found, the CHEMCAD License Monitor title will appear and licensing
will proceed.
Normally, this dialog box remains in view for only a few seconds, listing all
product licenses that CHEMCAD has obtained. During that time, you can click
anywhere in the dialog box to keep it open. If you do not click in the dialog box, it
disappears from view, but you can bring it back up at any time by clicking the File
tab and then selecting Licensing.
While the CHEMCAD License Monitor dialog box is open, you can view the
various CHEMCAD licenses detected for your system and see what method (and
where applicable, which server) is being used to obtain those licenses. If your
organization uses RMS License Manager or a SuperProNet hardware key, you can
also see which other users currently hold various product licenses.
For network licenses, you can right-click a server name under a particular
product and select a licensing preference (on demand, always, or never) as shown
below.

Figure 2-11: Selecting a network licensing preference
You can use the always or never setting to turn licensing for a product absolutely
on or off, respectively. The on demand setting secures a license only when you begin
to use a specific CHEMCAD feature controlled by a certain product. This setting is
ideal in most situations, as it leaves unused licenses available for other users.
To close the CHEMCAD License Monitor screen, click the Continue button, or
click the X in the top right corner of the screen.
Updating a License
CHEMCAD dongles require re-programming on a regular basis—either once a year
or more often, depending on your licensing agreement. This is a security measure to
reduce the likelihood that your dongle will be stolen and misused.
The dongle that you use is programmed to work only through the licensed time
period, and when that time has elapsed, the dongle must be updated before you can
continue using CHEMCAD.
Updating a dongle is a relatively simple procedure. Before your license
expiration, you or your software administrator should receive an e-mail from
Chemstations, with what’s known as a configuration file included as an attachment.
You should save this file to your Windows desktop as soon as you receive it.
Note: If you’ve updated the same dongle in the past, the new configuration file
should have the exact same file name as the previous one. If, while saving the file to
your desktop, you see a Windows message about an existing file with the same
name, you should overwrite the old file (which in any case cannot be used again),
replacing it with the new one.
It’s important to ensure that your configuration file matches your dongle. The
configuration file should be a .DNG file whose name includes a four- or five-digit
code; this code must match the number stamped onto your dongle. If the numbers

don’t match, contact your software administrator or Chemstations support to resolve

the issue.
The update e-mail also specifies the date on which you’ll need to update your
dongle. Before that date arrives, follow this procedure to perform the update:
1. Start the CHEMCAD program and click the File tab. On the command list at
left, click Licensing. This brings up the CHEMCAD License Monitor dialog
box, which displays the status of all applicable CHEMCAD product licenses,
along with your dongle type and number.
Figure 2-12: The CHEMCAD License Monitor dialog box
2. Click Setup to bring up the License Setup dialog box, then click Update
dongle as shown below.
Figure 2-13: Clicking Update dongle within the License Setup dialog box
3. The dialog box now lists all licensing dongles and displays a field for
entering the full path and file name for the dongle update file. Click Browse
to navigate to the update file.

Figure 2-14: Browsing for the dongle update file
4. In the Open dialog box, navigate to the location where you saved the .DNG
configuration file. Normally, this is the Windows desktop; if you saved your
configuration file there, click Desktop to tell CHEMCAD where to look for
the file, then select the .DNG file and click Open.
5. The License Setup dialog box now displays the directory path and file name
for the selected .DNG file. Click OK to update the dongle.
Figure 2-15: Updating the dongle with the selected update file
6. CHEMCAD re-programs the dongle, and then displays a pop-up window

stating that the update is complete.
Figure 2-16: Successful re-programming of a CHEMCAD dongle
7. Click OK to close the pop-up window. If the CHEMCAD License Monitor

screen appears, click Continue to close it.
You should now be able to proceed normally in CHEMCAD.

Getting Help with CHEMCAD

If you find that you have questions that are not addressed in this User Guide, you
can turn to several resources for CHEMCAD help.
Online Help
At any time while running CHEMCAD in an active window, you can press the [F1]
key to bring up the CHEMCAD Help screen that’s most appropriate to the task you
are currently performing or the dialog box currently displayed.
In some situations, pressing [F1] will bring up the main CHEMCAD Help
window instead of a particular help screen. From there, you can click the Contents,
Index, or Search tab in the upper left corner of the CHEMCAD Help window, and
use these tools to find the information you need.
You can also go directly to the main CHEMCAD Help window by clicking Help
in the top right corner of the program screen. Regardless of how you open
CHEMCAD Help, it always opens in a separate window that does not interfere with
the operation of the CHEMCAD program.
The Chemstations Website

To find the most recent updates of the CHEMCAD software, manuals, and various
training tools, go to www.chemstations.com. There you’ll find the following items
available for download:
• The latest release of CHEMCAD
• A list of updates implemented in the most recent release
• CHEMCAD documentation and demos
Contacting Chemstations Technical Support

If you are unable to solve a problem or find the answer to a question using this User
Guide or the other tools listed here, you can contact Chemstations’ technical support
staff for assistance.
Our technical support engineers Phone: 713.978.7700
are available via e-mail, or by phone Toll-free (U.S. and Canada): 800.243.6223
Monday through Friday, 7:00 AM FAX: 713.978.7727
through 6:00 PM Central Standard
E-mail: support@chemstations.com
Time.
Outside of the United States, please see www.chemstations.com for regional
contact information.


Chapter 3
This chapter takes you on a tour of the CHEMCAD screen, including the tabbed
command ribbon, the main areas of the screen, and the flowsheet drawing tools. It
also shows you some ways that you can customize the screen and various features so
that they best suit your own way of working.
The CHEMCAD Window

When you launch the CHEMCAD program for the first time, you’ll see a screen with
a tabbed ribbon at the top, a large open area in the middle, and various panes, or
specialized areas, at the edges of the screen.
Quick Access Toolbar Ribbon tabs Window controls
Command ribbon
Explorer pane
Workspace
Palette pane
Messages pane
Status bar
Figure 3-01: The full CHEMCAD program window

The Command Ribbon

The commands for using CHEMCAD are arranged into a tabbed ribbon, which is
located at the top of the program window. Each tab brings up a different set of
commands, with items grouped according to topic.
When you launch the program, the Home tab is selected, showing the most
commonly used CHEMCAD commands. To access any other groups of commands
(known as command categories), simply click the corresponding tab.
Some of the tab names are commonly found in Windows programs—namely
File, Home, View, Tools—while other tabs items such as Thermophysical,
Component Database, and Sizing are more specific to chemical process simulation.
Once you click any tab, the ribbon will display a series of related commands.
To discover the use of any item on the command ribbon, simply point your
mouse cursor at the button and watch for the tooltip to appear, as shown below.
Figure 3-02: Viewing a button’s tooltip
Note that the File tab behaves differently than the other tabs. Clicking this tab
brings up a list of commands that are applied at the file or program level, including
opening, closing, or saving a simulation; printing a flowsheet or simulation notes;
and setting up licensing and various program preferences. It’s a good idea to take a
few minutes to familiarize yourself with these commands as you begin to work with
the program.
The Quick Access Toolbar

Above the command ribbon, in the top left corner of the CHEMCAD screen, you’ll
find the Quick Access Toolbar. This toolbar provides one-click access to important
and commonly used commands—New, Open, Save, Undo, Redo, and Run All—
regardless of which command ribbon is currently selected.
Like most other areas of the CHEMCAD interface, the Quick Access Toolbar can
be customized to fit your needs. Click the down arrow at the right end of the toolbar
to access the customization options, which include turning off any of the default
commands or displaying the Quick Access Toolbar below the command ribbon.
Figure 3-03: The default commands on the Quick Access Toolbar

The Workspace
The area in the middle of the screen is known as the workspace. This is the main focus
of the CHEMCAD window, the place where you’ll build and edit flowsheets, view
charts and reports, and run and tweak process simulations.
When you first launch CHEMCAD, the workspace is empty. When you start to
build a flowsheet or open an existing simulation, the flowsheet displays in the
workspace.
The workspace uses tabs to enable you to switch between an open simulation and
any related features, such as Excel Data Maps, reports, and charts. At the bottom of
the workspace area, you’ll see one or more tabs whenever a simulation is open.
Each workspace tab includes a button marked with an X; to close any tab, simply
click that tab’s X button.
Figure 3-04: The bottom of the workspace area, showing several tabs and their X buttons
Note that any time you’ve closed a simulation and haven’t yet opened another
file, the workspace displays as an empty space.
The Explorer Pane

Along the left edge of the CHEMCAD window, you’ll see an area with a title bar at
the top that reads Explorer. At the bottom of the Explorer pane are three tabs called
Recent Files, Simulation, and Visual Basic. To view the contents of a tab, simply
click the tab name.
Figure 3-05: Explorer pane tabs
The Explorer pane tabs are presented in a tree format, with items organized into a
multi-level hierarchy. The default view shows only top-level items, but you can
expand each item to view second-level items, third-level items, and so forth.
At the left of each top-level item is a small triangle that points to the right. To
expand an item, click the triangle. Two things happen simultaneously when you
click: the tree expands to show that item’s contents, and the triangle shifts to point
downward. You can hide (or collapse) the lower-level items again by clicking the
triangle again. Figure 3-06 shows an example of an Explorer item in collapsed and
expanded view.

Figure 3-06: Clicking to expand an item (left); the resulting view (right)
Expanding and collapsing items in the Explorer tabs is one way that you can
make the best use of your screen space when working in CHEMCAD.
The Recent Files Tab

The Recent Files tab is selected by default when you first launch CHEMCAD. This
tab lists all the simulation files that you have opened lately, starting with the most
recent. When you first install CHEMCAD, the list is empty, but with every
simulation that you open—new files or existing ones such as built-in examples—the
list will grow, providing convenient access to files that you use frequently.
To open a simulation from the Recent Files list, simply double-click the file name
in the list.
The Simulation Tab

The Simulation tab displays by default any time a simulation is open. It provides a
series of shortcuts to common commands and settings, including:
• Components: Includes one-click access to component, electrolyte, and solids
selection
• Thermodynamics: Provides quick access to thermodynamic settings and
transport properties
• Flowsheet: Allows quick editing of UnitOp and stream data
• Sensitivity Analyses: Provides a convenient way to create, edit, and run
sensitivity analyses
• Data Maps: Enables you to create or set execution rules for a Data Map
without using the menu
• Saved Charts: Provides quick access to previously saved charts for this
simulation

• Groups: Provides an easy way to categorize UnitOps, streams, and

components
• Templates: Stores and organizes stream and UnitOp specifications that you
can “clone” for re-use
Expand any of these items to see and use specific features, which are described in
further detail in the appropriate chapters of this user guide.
The Visual Basic Tab

If you use Visual Basic to customize CHEMCAD, this tab provides quick and easy
access to your Visual Basic code. You can expand the Reactions, Properties, or
UnitOps item to view available subroutines for that category. Clicking the name of a
subroutine opens a Visual Basic editor in a separate window.
The Palette Pane

Along the right side of the CHEMCAD window is a pane titled Palette, which is a
repository for the various unit operation icons needed to create flowsheets. This
pane is highly customizable, so you can arrange the icons to best suit the way you
work.
By default, the Palette pane displays the All UnitOps palette. As the name
suggests, this palette shows all available UnitOps, listed in alphabetical order.
Below this palette, you’ll see other palette titles such as Heat Exchangers and
Piping and Flow. Each of these palettes includes a subset of the available UnitOp
types, focusing on one general type of equipment.
To change what you see in the Palette pane, you can do any or all of the
following:
• Select a different palette
• Change the color scheme of a palette
• Change the order of UnitOp symbols on a palette
• Remove unwanted UnitOp symbols from a palette
• Reset all palettes to default configuration
Selecting a Palette
To select a palette, simply click its title bar. The selected palette expands in place, as
shown in Figure 3-07.

Figure 3-07: The expanded Reactors palette
Changing the Color Scheme of a Palette

CHEMCAD offers three built-in color schemes for UnitOp symbols: Grayscale,
System Color, and Wireframe. Both the System Color and Grayscale color schemes
use color shading to give symbols a three-dimensional appearance. The Wireframe
color scheme uses no shading, for a more PFD-ready appearance.
Examples of each color scheme are shown in Figure 3-08.
Figure 3-08: A Tower Plus icon in (left to right) Grayscale, System Color, and Wireframe color
schemes
You can apply a color scheme to any UnitOp palette, to determine the
appearance of any new UnitOps you add from that palette to a flowsheet.
Before you apply a color scheme to a palette, first ensure that the desired palette
is open. Then click the current color scheme name, which is displayed next to the
palette name; this will cause a selection list to drop down. Simply click a color
scheme name to switch to that scheme.
Once you have applied a color scheme to a palette, the icons you drag from that
palette onto the flowsheet will look just like the examples on the palette. Changing
the color scheme of a palette does not affect any icons previously added to the
flowsheet from that palette.

Changing the Order of UnitOp Icons in a Palette

If you prefer to see UnitOp symbols in a different order than they appear on a
palette, you can rearrange them.
Note: Before you attempt to rearrange symbols on a palette, make sure that the Lock
Palette feature is turned off. Normally, this setting protects you from unintentionally
moving symbols around when you are placing items onto a flowsheet.
To turn the feature on or off, right-click any palette’s title bar and look for the Lock
Palette menu item. A check mark indicates that the feature is turned on; simply click
to clear the check mark and unlock all palettes. It’s a good idea to return palettes to a
locked state when you are not actively editing them.
To move a UnitOp symbol to a new location on the palette, click and drag the
symbol. Release the mouse button when the symbol is situated where you want it.
Other symbols on the palette will shift their positions to make room for the newly
placed item.
Removing UnitOp Symbols from a Palette

If you have identified some equipment types that you never use, you can remove
those UnitOp symbols from your palette. This can save time spent searching through
the list of UnitOps for the item you want.
To remove a symbol, first make sure that the Lock Palette feature is turned off.
Then hold down [CTRL] and right-click the UnitOp symbol you want to remove.
Select Delete from the resulting menu, then confirm the deletion by clicking Yes. The
symbol will disappear from the open palette.
Resetting All Built-in Palettes to Default Configuration

If at any time you want to return all of the built-in UnitOp palettes to their default
settings—with their original contents and the Grayscale color scheme—you can do
so with a single command. Simply right-click any palette heading and select Reset
All Palettes.
The Messages Pane

The Messages pane is located at the bottom edge of the CHEMCAD workspace. At
the bottom of this pane are three tabs: Errors and Warnings, Notifications, and
Notes.
The Errors and Warnings Tab

This tab displays a running list of error and warning messages that have been
generated while the current simulation file has been open. The oldest messages
display at the top of the list. When there are too many cumulative messages to
display in the pane, the most recent messages display and the older messages scroll

off the top edge of the pane. If needed, you can use the vertical scroll bar on the right
side of the pane to scroll up and review earlier messages.
To clear all messages from this tab, right-click anywhere within the tab and click
Refresh Errors and Warnings.
The Notifications Tab

This tab displays diagnostic messages from each UnitOp every time a simulation is
run. This information is helpful in troubleshooting a simulation that is not working
properly.
The text on the Notifications tab is not saved with the simulation. The text
refreshes with each run and clears when you close the simulation.
The Notes Tab

This tab provides a handy place to store additional information, in text form, about
the simulation. You can use it to list any details about the simulation, such as its
origin and any assumptions that are being made.
Any notes that you add or change are saved as part of the simulation. To delete
text from a note, simply click and drag to select the text and then press [DELETE] on
your keyboard.
Other CHEMCAD Window Commands

The upper right corner of the CHEMCAD window has the usual Minimize,
Restore/Maximize, and Close buttons for the main program window. Beneath those
commands is an identical set of commands that control the open simulation window.
To the left of the window commands are three other items:
• Minimize the Ribbon: To minimize the command ribbon, click the caret
symbol (just to the left of Style). When the ribbon is minimized, only the
ribbon tabs are visible, and you must click a tab to see the corresponding
commands. Alternatively, you can press [CTRL] + [F1] to toggle the full ribbon
on or off.
• Modify Visual Style: To change the color scheme of the CHEMCAD
interface, click the Style drop-down and make a selection.
• Help (F1): Click Help to open the CHEMCAD Help and Reference file.
Customizing the CHEMCAD Screen

When you first install CHEMCAD, the screen is laid out with the command ribbon at
the top, the Explorer pane on the left, the Palette pane on the right, and the Messages
pane below the workspace.
If having all of these items visible leaves you less workspace than you would
prefer, or if the location of one or more panes is less than optimal for the way that
you work, you can hide or move panes to customize your CHEMCAD screen.
Viewing and Hiding Screen Elements

You can view or hide the various panes and other screen elements to make optimal
use of your screen space.
To toggle a pane on or off, click the View tab and then choose Explorer, Palette,
or Messages in the Show group. Items that are currently displayed have a
background color that differs from the ribbon’s background. The Status Bar item
controls the visibility of the status bar at the bottom of the CHEMCAD window.
Resizing and Moving Items

In addition to determining which screen elements to display, you can customize
your CHEMCAD window to determine exactly where each of these items will
appear.
Resizing a Pane
The simplest way to alter the appearance of a pane is to resize it. You can make the
Explorer and Palette panes wider or narrower, or make the Messages pane shorter or
taller, by moving the inside edge, or wall, of the pane toward or away from the edge
of the main window.
To resize a pane, start by positioning your mouse cursor at the inside wall of the
pane—that is, the right edge of the Explorer pane, the left edge of the Palette pane, or
the top edge of the Messages pane. When the cursor is in the correct position for
resizing, the normal pointer will be replaced with a two-headed arrow as shown in
Figure 3-09.
Figure 3-09: The two-headed arrow cursor used for resizing panes
When you see the two-headed arrow, click and drag in the direction you want to
move the pane wall. A thick gray line shows a preview of the new pane size; when
you release the mouse button, the resized pane appears.
Moving a Pane
In addition to resizing, you can also move any of the panes in the CHEMCAD
window, either to a different edge of the screen or to the middle of the screen.
Initially, all the panes are docked, meaning that they are “snapped into” an edge
of the screen. When you undock a pane, you can put it in the location of your choice,
away from the screen edge.
To undock a pane, click and drag the pane’s title bar, that is, the bar at the top of
the pane that shows the pane name. Release the mouse button when the pane is in
the desired location.
Figure 3-10: The Explorer pane, undocked and moved onto the workspace
You can also dock a pane to a different edge of the screen. To do this, click the
pane’s title bar and begin to drag it away from its current location. A selection box
appears near the center of the workspace, showing all available docking locations.
When your mouse cursor points at any of these docking icons, the corresponding
area of the screen will be highlighted, as shown in Figure 3-xx. Release the mouse
button to dock the pane to that location.
Figure 3-11: Selecting a location for an undocked pane
Pinning and Unpinning Panes

In addition to moving and resizing the various panes, there’s another way that you
can customize your CHEMCAD screen: pinning and unpinning the Explorer and
Palette panes.
These two panes can take up a fair amount of horizontal screen space, and
making them very narrow isn’t an ideal way to work. Pinning and unpinning
provide a way to view full-width Explorer and Palette panes when you need these
tools, while also freeing up space when you aren’t using them.

Whenever either of these panes is docked at an edge of the screen, it is in one of

two states:
• Pinned, meaning that the pane is always visible
• Unpinned, meaning that the pane is mostly hidden from view, and appears only
on demand
By default, all CHEMCAD panes are initially pinned in place. You can choose to
unpin a pane if you prefer to have some extra space on the screen. To unpin a pane,
find the tiny pushpin icon in the pane’s title bar, next to the X icon that enables you
to close the pane. If the pane is stationary, you’ll see that the pin is upright with its
point down.
Figure 3-12: The icon indicating a pinned, or stationary, pane
If you click the pin icon, the pane suddenly disappears from view—but it isn’t
gone. Instead, a small tab bearing the name of the palette appears at the edge of the
screen where the pane is docked. To see the pane reappear, you only have to roll
your mouse over that tab. When the pane appears, you’ll notice that the pushpin
icon is now horizontal. Use the tools on the Explorer or Palette normally; then, when
you no longer need the pane, just move the mouse pointer elsewhere. The pane will
automatically hide itself until the next time you roll the mouse over the tab.
Figure 3-13: An unpinned pane in use; note the horizontal pin icon and the Explorer tab at left
To re-pin an unpinned pane, point to the tab to make the pane appear and then
click the pin icon. The pin turns so that it is once again upright, and the pane is once
again a permanent fixture on the CHEMCAD screen.
Flowsheet Drawing Tools

Most of the commands used for drawing flowsheets are accessed via the Drawing
tab. The drawing commands are grouped by function, for easy access.

The Workspace Group

The Workspace group includes features that help with alignment of flowsheet
objects, behavior of stream lines, and text objects on the flowsheet.
Figure 3-14: The Drawing tab’s Workspace group
You can turn on a visible workspace grid to use as a guide while creating your
flowsheet. Click Show Grid to toggle this feature on or off.
The option called Snap to Grid can help with alignment of objects on the
flowsheet. When this option is turned on, items that you move on the workspace will
align themselves with the nearest vertical and horizontal grid lines.
The Snap to Center feature helps you to neatly line up flowsheet elements
relative to one another. When this option is turned on, items that you move around
on the workspace will show when they are centrally aligned with nearby objects, as
indicated by a blue dotted line.
Figure 3-15: The Snap to Center feature in action, showing when objects are centrally aligned
Selecting Change Grid Size brings up the Grid dialog box, which enables you to
customize the look and spacing of the grid lines when the visible grid is turned on.
The Stream Styles tool enables you to customize the way that stream lines
appear on the flowsheet. The Stream Styles dialog includes settings for stream line
width and arrow size, as well as for the behavior of stream intersections. A full
discussion of stream intersections and the use of the Stream Styles settings is
included in Chapter 5, Building and Using a Basic Simulation.
The Font tool enables you to change the appearance of text on flowsheet objects.
If you click Font with one or more flowsheet objects selected, the settings you choose
for size, style, and so forth will apply only to those objects. If you click Font with no
objects selected, the font properties you set will apply to future flowsheet objects that
display text.
The Insert Group

The Insert command group provides the tools for adding flowsheet objects beyond
UnitOps and streams.
Figure 3-16: The Insert group
The Text Box Tool

To place text on a flowsheet, click Text Box. Then move the cursor to the desired
location on the flowsheet and click the mouse. When you see “Insert text here,”
begin typing your text. When you finish, click anywhere in the workspace to turn off
the Text Box tool. To add another text block, simply click Text Box again.
You can now click and drag your new block of text around the workspace as
needed. You can also select the text block and then click Font (in the Workspace
group) to access standard text formatting tools such as font style, size, and color.
If you have formatted a block of text and need to add a similar text block, you
can copy the existing block (using the Copy and Paste commands) and then edit the
text in the copy. To change the text attributes for several existing text boxes at once,
simply select them all (hold down [SHIFT] while you click each one in turn), then
click Font and choose the desired text attributes. When you click OK, all of the
selected items will display with matching text formatting.
The Title Block Tool

Use this command to place a pre-formatted title block on your flowsheet. For a
complete discussion of title blocks in CHEMCAD, refer to Chapter 8, Output and
Reports.
The Stream Box, UnitOp Box, TP Box, and Excel Range Tools
Using these commands, you can insert various kinds of customized data boxes, in
table form, on your flowsheet. This makes it easy to view current stream, equipment,
temperature/pressure/flow rate, or imported Excel worksheet information in the
CHEMCAD workspace. For a complete discussion of these tools, refer to Chapter 8,
Output and Reports.
The Image Tool

This command enables you to place an image file on the flowsheet workspace. When
you click Image, CHEMCAD displays the Open dialog box, where you can browse
for any graphic file (.bmp, .gif, .jpg, .png, or .tga) on a local or networked drive.
Double-click the desired file to return to the main workspace, where the image will
appear highlighted with sizing handles.
As with any other flowsheet object, you can click and drag the image on the
workspace, use the sizing handles to make the image larger or smaller, align the
image with other objects, and even rotate or flip the image.
The Objects Group

The Objects command group provides tools to draw numerous shapes and to
arrange flowsheet objects on the workspace.
Figure 3-17: The Objects group
Line and Shape Drawing Tools

You can draw various lines and shapes as needed on a flowsheet. The simplest items
to draw are straight lines, ellipses, and rectangles. To view the drop-down gallery
that displays all available drawing tools, click the down arrow in the bottom right
corner of the drawing tools area. In either view, you can hover your mouse pointer
over any icon to view the tooltip with the drawing tool’s name.
Figure 3-18: Expanding the drawing tool gallery (left), full gallery showing a tooltip (right)
To add any of these items to a flowsheet, start by clicking the corresponding

button. Then point to the location where you want to draw and begin.
For many items, you simply click and drag in the workspace to draw the shape,
releasing the mouse button when you have achieved the desired size and shape.
These drawing tools include:
● Line ● Ellipse ● Closed Free Line
● Arrow Line ● Circle ● Caption
● Bezier Arrow Line ● Rectangle ● Rectangular Callout
● Arc ● Square ● Round Callout
● Free Line ● Rounded Rectangle ● Cloud Callout

For other drawing objects, instead of simply clicking and dragging, you must
click multiple times on the workspace to create the line or shape. The following tools
can be used to create multi-sided shapes with many mouse clicks; note that you must
double-click to complete the drawn object and turn these tools off.
● Pipe Line ● Bezier Line ● Closed Bezier
● Path Line ● Polygon
● Spline Line ● Closed Spline Line
To draw these items, you will need to click and drag to define a shape, then click
exactly two points along the shape to complete the drawn object.
● Extend Arc ● Pie ● Chord
After you have drawn a shape on the workspace, the drawing tool is turned off,
and the mouse pointer reverts to a selection arrow. To draw another shape, simply
click the appropriate shape button again.
To make a line or shape exactly like the first one you drew, click the drawn object
to select it, then right-click and use the Copy and Paste commands to place a
duplicate on the flowsheet.
Any drawn object can be easily moved, resized, reshaped, or rotated, using the
green sizing and rotating handles that appear when you select the object. You can
also change the outline or fill appearance on a selected object, by right-clicking and
choosing Line or Fill from the pop-up menu.
The Arrange Gallery

The Arrange drop-down gallery provides tools to help control the exact placement
and order of flowsheet objects.
Figure 3-19: The Arrange drop-down gallery
Tools for controlling the relative placement of flowsheet items are located in the
Align group. Using these commands, you can align objects in any direction, and
distribute a set of selected items evenly within a given space.
To see these tools in action, imagine that you’ve started a flowsheet by placing
three Feed arrows on the workspace, somewhat randomly. You can select them all
and click Align Left to line them up precisely. Then select them again and click
Space Down to distribute them evenly within the vertical space.
Figure 3-20: Feed arrows (left to right) randomly placed, left-aligned, and evenly distributed
Now that the arrows are arranged the way you want, you can select them one
more time and click Group; this will ensure that they remain in the same position
relative to one another if they are ever moved.
Grouped objects will appear highlighted all together if you click on any object in
the group. To separate grouped objects, simply click anywhere on the group to
highlight it and then click Ungroup.
The Rotate and Flip commands can be used to change the orientation of single
objects, grouped objects, or multiple objects selected using [SHIFT]-click.
Other Useful Interface Hints

The following are helpful items that can help to make your CHEMCAD experience
easier and more efficient.
Undo and Redo

As with most Windows-based programs, CHEMCAD allows you to “back out” of
actions you have just taken while working with a file. You can use the Undo
command to reverse the last change you made; simply click Undo on the Quick
Access Toolbar, or use the key combination [CTRL-Z]. You can use the Undo
command to retract up to the last 99 actions that you performed since the last time
you opened the current simulation file.
To reverse the most recent Undo action at any time, click Redo on the Quick
Access Toolbar, or use the key combination [CTRL-Y].
Flowsheet Quickview
The Flowsheet Quickview feature is turned on by default when you install
CHEMCAD. This handy tool enables you to see a quick data ‘snapshot’ for any
stream or UnitOp on a flowsheet, without even clicking the mouse.

To use this feature, simply hover the mouse pointer over any part of a stream
line or UnitOp symbol. This brings up a pop-up window with relevant data for that
particular stream or UnitOp.
Figure 3-21: Quickview pop-up windows for a distillation column (left) and a product stream
By default, the Quickview window for streams includes temperature and

pressure, stream enthalpy, mole vapor fraction, and overall flow rate, plus
composition flow rates. You can customize the stream information displayed in the
Quickview window using property sets, which are discussed in detail in Chapter 8,
Output and Reports.
For UnitOps, Quickview displays key parameters about the equipment, and in
some cases about the streams entering and exiting the equipment, depending on the
UnitOp type.
To turn off the Quickview feature, click the Home tab, then click Quickview in
the Results group. To turn the feature back on at any time, simply click this button
again.
Figure 3-22: Turning off the Quickview option
Adjusting Your View of the Workspace

CHEMCAD offers several options for moving and resizing your view of the
workspace. Most of these are available on the status bar, in the bottom right corner
of the program screen.
If your computer mouse is equipped with a scroll wheel between the left and
right mouse buttons, you can zoom in and out on the CHEMCAD workspace with a
touch of your finger. To zoom in, roll the wheel up—that is, push your fingertip

away, toward the top edge of the mouse. To zoom out, roll the wheel down toward
the bottom of your mouse, pulling your fingertip toward your palm. When you
zoom in and out this way, the focal point for the zoom is the location of the mouse
pointer.
You can also click and hold the mouse wheel to pan across the workspace. If
your mouse is not equipped with a scroll wheel, click Auto Pan on the status bar and
then click and drag to pan. To turn off the pan feature, you can either click Auto Pan
again, right-click the mouse, or press [ESC] on the keyboard.
Next to Auto Pan are two buttons used to change the zoom level, or
magnification, of your workspace view. To center the entire flowsheet at the largest
size that will fit in the available workspace Click Zoom to fit. To zoom in on a
specific area of your flowsheet, click Zoom rectangle and then click and drag to
outline the area you want.
To the right of these commands is a slider bar with a numeric percentage display.
You can click and drag the slider to the left to zoom out, or to the right to zoom in.
For small, controlled zoom adjustments, you can click the minus or plus signs on the
ends of the slider bar. When you use the slider bar, the zoom action is centered on
the current center point of the workspace display.
The final zoom tool is a percentage display. Click the number to bring up a Zoom
dialog where you can choose a magnification level or type in a custom zoom
percentage.
Figure 3-23: View tools: Auto Pan, Zoom to Fit, Zoom Rectangle, slider bar, zoom percentage
Resetting the User Interface

If at any time you want to return the CHEMCAD interface to its original
configuration, with the same color scheme you saw at installation and all panes back
to their initial positions and sizes, you can do this with a single menu command.
To perform this reset, first save and close any simulation file you may have open.
Then click the File tab and select Reset User Interface. You will see a message asking
you to confirm that you want to proceed; click Yes to reset the interface.
Locking Flowsheet Elements

You can lock flowsheet elements in place to prevent unintended movement of your
carefully placed UnitOps and streams. Once these objects are in a locked state, they
cannot be moved around the flowsheet. You can lock any or all items on a flowsheet
with a single click, and then unlock them just as easily.
To access the flowsheet locking commands, click the View tab and then find the
Flowsheet group.

Figure 3-24: The flowsheet locking commands
To lock a specific object in place, click to select that object (a stream, UnitOp, text
box, drawn object) and then click Lock Flowsheet Elements. Now, when you click
the locked object, you’ll see small yellow lock icons instead of the usual green sizing
handles. To unlock the object, simply select it and click Unlock Flowsheet Elements.
Figure 3-25: A heat exchanger as it appears when locked (left), and when unlocked (right)
You can change the lock status of objects individually, or select a block of items
on a flowsheet and change them all with one click of the lock or unlock command.
To lock or unlock the entire flowsheet, simply click into a blank area of the
workspace to ensure that no objects are currently selected, then click the desired
locking command. This approach affects all items currently on the flowsheet; if you
add more items, they are initially unlocked by default.


Chapter 4
All the work that you do with CHEMCAD is stored in simulation files. Each discrete
simulation is packaged into a single file that is portable and easy to handle. All the
details of the simulation—from UnitOp specifications to stream composition to
thermodynamics—are included in this file. This chapter describes the various ways
that you can access and manage CHEMCAD simulation files.
About CHEMCAD Simulation Files

Simulations created in CHEMCAD use the file extension .ccsim, which distinguishes
them from other files on your computer, including simulation files created using
earlier versions of CHEMCAD. A .ccsim simulation file is as easy to work with,
transport, and share as an MS Word document or an Excel spreadsheet.
Figure 4-01: CHEMCAD files in the My Simulations directory

User Components in CHEMCAD

CHEMCAD simulations are also self-contained with respect to the data required to
run them. Custom components that you create can be stored in a common database
so that you can use them in many different simulations. User components are also
stored within the simulations that use them, so that those components remain
available when simulation files are moved among various directories, drives,
devices, or networks.
Each time you open a simulation, CHEMCAD compares any user components in
the simulation with the copies of those same components in the database. If the two
copies do not match, you will be offered a choice: you can keep using the local copy
stored in the simulation, or use the updated copy from the database.
Your installation of CHEMCAD can have multiple user databases, and even
share them on networks with other users. To learn more about user components and
best practices for managing and securing user component databases, see Chapter 10,
Customizing CHEMCAD.
Example Files
Especially if you’re new to CHEMCAD, it’s a good idea to open and practice
working with some example files before creating your own simulations. For this
purpose, we’ve created numerous examples of simulations for typical chemical
processes. You can open, view, and edit any example file, and even save a copy in
another location to jump-start a simulation of your own.
The CHEMCAD example files are automatically copied to your computer with a
complete CHEMCAD installation. The examples are organized by process type and
located in the \My Documents\My Simulations\Examples directory.
Opening an Existing Simulation

To open an existing CHEMCAD simulation, click Open on the Quick Access
Toolbar, or press [CTRL + O] on the keyboard. In the Open dialog, navigate to the
folder where the simulation is located, select the appropriate .ccsim file, and click
Open.
Note: An alternative method for opening a simulation file is simply to drag and drop
the simulation’s filename from a Windows Explorer window onto the CHEMCAD
workspace.
If you use CHEMCAD on a network and share files with other users, it’s possible
that you could try to open a simulation that is already open for editing by another
user. If you should attempt to open a simulation that is unavailable for editing, a
message box will appear. You can choose to save the simulation with a new name
and/or location, open a read-only copy of the simulation, or cancel the open
operation.

Figure 4-02: Notification that a simulation is already in use
If you should have trouble locating a particular simulation, you can search your
hard drive or network for all files with a .ccsim file extension.
Creating a New Simulation

When you first open CHEMCAD, you’ll see a blank simulation window and
[Untitled] in the title bar.
You can begin building your simulation right away, but it’s recommended that
you save and name the simulation before you proceed very far. The longer you wait
to save the simulation, the more you risk losing your work if an unforeseen
computer or network problem should occur.
If you already have a simulation file open and want to start a new simulation,
first save your work if applicable. Then click New in the Quick Access Toolbar to
close the current file and bring up a new blank simulation screen. Note that if you
have unsaved changes in your existing file, CHEMCAD will ask you to save or
discard your changes before opening the new simulation.
Saving a Simulation
To save all changes in a simulation that you have already named, click Save on the
Quick Access Toolbar, or press [CTRL + S] on the keyboard.
Note: In some cases, such as the built-in CHEMCAD example files, existing files may
be set as read-only to prevent accidental overwriting. You can save a copy of a read-
only file using a different file name and/or file location.
To save a new simulation that you haven’t yet named, click the File tab and then
select Save Simulation As. The Save As dialog box appears, with CHEMCAD
simulation (*.ccsim) as the default file type. Leave the file type as it is, give the file a
unique name, and if necessary navigate to a new file location. Click Save to close the
dialog box and return to the saved simulation.

Figure 4-03: Giving a new simulation a unique name
Note: Any changes you make to a simulation are not saved until you use the Save or
Save As command. This enables you to choose which changes to keep or discard.
Saving and storing all your simulations in the same main directory helps prevent
the lost time and frustration that can result when files are scattered in different
locations. It is recommended that you store your simulations in the My Simulations
directory, which is created automatically within My Documents when you install
CHEMCAD.
Saving Different Cases for the Same Simulation

In certain situations, you may need to create a group of simulations that are nearly
identical to one another; early versions of CHEMCAD referred to such groups of
similar simulations as cases. In today’s CHEMCAD, each simulation is a free-
standing file, but you can still easily “clone” simulations and make minor changes
for comparison cases.
To do this, first create a simulation and save it. Then click the File tab and use the
Save Simulation As command to rename the next case. Make the needed changes
for that case, save it, and continue in that vein to create as many clones of your
original simulation as needed, with whatever differences you require.

E-mailing a Simulation
Sending a simulation file via e-mail is quick and easy. You can either send a
simulation from within the CHEMCAD program or attach the simulation file from
within an e-mail program.
Sending from Within CHEMCAD

If you are working on a computer that has a default e-mail client program set up,
you can e-mail a simulation without ever leaving the CHEMCAD window.
Before you attempt to send, be sure to save any changes to the simulation. Then
click the File tab and select E-mail Simulation from the list of options. Your e-mail
program will create a new message with the subject line “CHEMCAD Simulation
[file name],” and the current simulation included as an attachment.
Figure 4-04: E-mailing directly from the CHEMCAD window
You can now enter your recipient information and add any message text, then
send the message. It’s a good idea to check the attachment information to see the size
of the simulation file, as these files can in some cases be quite large.
Attaching to an E-mail
You can also e-mail any simulation that is stored on a local hard drive or network
without opening CHEMCAD. This comes in handy if you are working on a
computer or other device where you do not have access to a local e-mail program, or
one where CHEMCAD is not currently installed.
To do this, simply create a new message, using your web mail or other e-mail
account. Then use the e-mail program’s command for attaching a file. Navigate to
the directory where the simulation is located, select the appropriate file, and add the
file as an attachment before sending.

Figure 4-05: Adding a .ccsim file as an attachment in MS Outlook
Working with CHEMCAD Files from Previous Versions

You can use CHEMCAD NXT to open simulations that were originally created with
CHEMCAD 7. When you do this, the program creates a copy of the original
simulation, and makes that copy compatible with all CHEMCAD NXT functionality.
The flowsheet and simulation data in the copy are not altered in any way, and the
original file is left intact.
To update an existing CHEMCAD 7 simulation to CHEMCAD NXT format, click
the File tab, then click Open. In the Open dialog box, navigate to the correct
directory, select the simulation, and click Open. The Update Simulation Format
dialog box appears, informing you that you need to save a new copy of the
simulation.
Figure 4-06: Converting a CHEMCAD 7 file to .ccsim format
Click Save to bring up the Save As dialog box, where you can either keep or
change the file’s name and select a location for the new CHEMCAD NXT copy. Click
Save again to create and open the new file.
To import a simulation file that was created with CHEMCAD 6, you must first
open and save that file using CHEMCAD 7, and then bring the file into CHEMCAD
NXT using the method described here.

Chapter 5
The types of simulations you can create using CHEMCAD are many and varied, but
the basic procedure for creating a simulation can be broken down into the following
common steps:
1. Start a new simulation.
2. Specify engineering units for the simulation.
3. Select chemical components for the process.
4. Select K-value and enthalpy options for the process.
5. Draw the flowsheet with appropriate streams and unit operations.
6. Define the feed streams used in the process.
7. Enter specifications for the unit operations.
9. Review the results of the simulation.
Starting a New Simulation

When you launch CHEMCAD, you will see [Untitled] in the program’s title bar.
Click the File tab, then select Save Simulation As. In the Save As dialog box, specify
a name and location for the simulation file.
When you first install CHEMCAD, the default location for saving new
simulations is a folder called My Simulations, located within your computer’s My
Documents folder. You can save your new simulation to that folder, or to any

accessible directory on your computer or network. As you’ll notice in the Save As

dialog box, the file extension for CHEMCAD simulation files is .ccsim.
Specifying Engineering Units

To specify engineering units for this simulation, begin on the Home tab. In the Setup
group, click Engineering Units. This brings up the Engineering Units dialog box,
where you can select the units to be used for everything from time and temperature
to surface tension.
In this dialog, the available pre-selected sets of engineering units are called
profiles. The left side of the dialog box lists the built-in system profiles: English,
Common SI, Formal SI, and Metric. If the set of units you prefer to use doesn't
match any of these profiles, you can choose the best match and then manually select
different units as needed. To save your selections, click Apply. If you decide not to
save any changes, click Cancel to close the dialog.
If you do find yourself customizing your engineering unit selections, you can
save them as a user profile, which you can then easily apply to future simulations. To
do this, first set all the units the way you want them. Then at the top of the dialog,
click Save As > New Profile. Type a name for this profile and click OK to save your
settings. The name you entered will now appear on the left side of the dialog, under
the User Profiles heading.
For full details about how to manage user profiles for engineering units, see the
Engineering Units topic in the CHEMCAD help file.
Selecting Chemical Components

You can select chemical components for your simulation at any point while creating
the flowsheet, or you can wait until you’ve drawn the entire flowsheet before adding
components. Before you can run the simulation, you will need to list every
component involved in your chemical process, so that CHEMCAD can work with
those components’ properties.
These chemical components are pulled from CHEMCAD’s component database, a
master list of thousands of chemicals with their associated properties. When you’re
ready to add components for your simulation, first select the Home tab. Click Select
Components in the Setup group to open the Select Components dialog box.

Figure 5-01: The Select Components dialog box
The Available Components column lists the contents of the CHEMCAD

component database, while the Selected Components column lists the components
currently included in this simulation. For a new simulation, the Selected
Components list is empty at first.
Every chemical that will be part of the process, whether it’s a feed stream,
product, or utility, must be listed on this simulation’s component list.
Finding a Component
Because of the large number of components in the CHEMCAD component database,
scrolling up and down the list of available components can be time-consuming. To
find a specific component quickly, use the Search field at the bottom of the Select
Type the name of the chemical you want to find in the Search field. With each
letter that you type, CHEMCAD suggests possible matches in the Available
Components list. In the following example, typing the letters wa in the Search field
has highlighted the Water component.

Figure 5-02: Using the Search field to locate the Water component
Note that in some situations, the first result may not be the one you want. For
example, typing ethane in the Search field brings up the Methane component at
first. To see the next match for your text, click Next; continue clicking this button as
needed until you find the desired component.
The Search field accepts both text and numeric entries. By default, CHEMCAD
will search for your entry among all chemical names, chemical formulas, and
CHEMCAD database IDs; if you like, you can also search by CAS RN® number. To
turn any of these search options on or off, click the Options button below the Search
field. This brings up the Search Options dialog box, where you can specify which
data to include in your component searches.
Figure 5-03: Selecting which data to include in component searches
Note: You can add your own custom components to the CHEMCAD component
database. For more details about this feature, see Chapter 9, Customizing CHEMCAD.

Adding a Component
Once you’ve located the component you want in the Available Components list,
simply double-click the component to add it to the Selected Components list for your
simulation.
You can also select multiple components in the Available Components list and
then click the right arrow button, located between the two columns, to add all the
selected components to your simulation. To select multiple components, use
Windows’ standard selection methods of holding down [SHIFT] to select contiguous
items or holding down [CTRL] to select non-contiguous items.
Figure 5-04: Adding multiple components using the right arrow button
If you would like to duplicate the component list from an existing simulation,
click Copy From Another Simulation. In the resulting Open dialog box, navigate to
the desired simulation, select that simulation, and click Open. The Selected
Components list is now populated with the components used in the simulation you
selected; you can add or delete items to customize the list.
Changing the Order of Selected Components

When your Selected Components list for a simulation is particularly long, you may
find it helpful to place certain components at either the top or the bottom of the list.
You can add components in any order, and then move them around in the list as
needed.
To move a component to a new position in the Selected Components list, click
the component to select it and then:
• Click Top to move it to the first position on the list.
• Click Up to move it up one position.
• Click Down to move it down one position.
• Click Bottom to move it to the last position on the list.

Removing Items from the Selected Components List

To remove a single component from the Selected Components list, click the
component to select it and then click Delete in the bottom right area of the Select
To remove all components from the Selected Components list and begin again,
click Clear, just to the right of Delete. If you have changed your mind about adding
components at this time, you can simply click Cancel to back out of component
selection.
When you have added all the desired components to the Selected Components
list, click OK to load these components into the simulation and return to the main
CHEMCAD workspace.
Selecting K-value and Enthalpy Options

The first time you complete the Select Components dialog box, you’ll be taken to the
Thermodynamic Suggestions dialog box. At this point, you can either click Cancel to
skip this dialog and select thermodynamics manually, or enter parameters and click
OK to see which methods the program suggests.
Using the Thermodynamic Suggestions Dialog

Proper selection of thermodynamics is generally the most important step in a
process simulation. A poor thermodynamics selection may lead to unrealistic
simulation results.
With the Thermodynamic Suggestions dialog, CHEMCAD makes general
suggestions, based on your component list and the specified ranges for temperature
and pressure.
Selecting Components to Ignore

In the upper portion of the dialog, use the drop-down boxes to indicate any
components that CHEMCAD should not consider. This may affect the results for
model suggestion. For example, if you are using water as a coolant and your other
components are alkanes, the program will suggest UNIFAC. If you specify that
water should be ignored, the program will ignore water and select SRK.
Specifying Process Conditions

In the lower portion of the dialog, specify the approximate temperature and pressure
ranges for this process. Entering accurate information in these fields will help the
program return a more useful recommendation.
You can also specify a BIP data threshold—a minimum percentage of possible
binary interaction parameters (BIPs) which must be present in a BIP activity
coefficient model (NRTL, Wilson, etc.). Without BIPs, activity coefficient models
simplify to Raoult’s law.

How CHEMCAD Makes Thermodynamic Suggestions

The program follows a logic tree to choose a model. The logic tree assumes that all
your components are mixed in a vessel, with conditions falling into the specified
temperature and pressure ranges.
• If all components are hydrocarbons, CHEMCAD will likely suggest an
equation of state.
• If water is present, the program will likely select an activity coefficient model.
• If water and hydrocarbons are present, the likely suggestion will be UNIFAC.
• If water and strong electrolytes (HCl, NaOH, etc.) are detected, the program
will suggest electrolyte models.
Temperature and pressure range will affect the selection of model. If pressure is
high, CHEMCAD is more likely to suggest an equation of state. If pressure is
atmospheric and temperature is below the normal boiling point of all components,
the program may choose an activity coefficient model or ideal vapor pressure.
Should the results of the Thermodynamic Suggestions dialog be trusted

to make design decisions?
Use this dialog as a starting point for your decision. Proper selection of
thermodynamics is the engineer’s responsibility. Your simulation may call for the
use of a different thermodynamic model than what the program suggests.
Manually Selecting Thermodynamics Settings

When you complete the Thermodynamic Suggestions dialog (or simply click OK to
accept the default entries), you’ll see a pop-up message displaying the selected K-
value and enthalpy models for your simulation. Click OK again to bring up the
Thermodynamic Settings dialog, which enables you to set up thermodynamics for
your simulation manually.
If you’re happy with the current selections, or you would prefer to address these
settings later, you can click OK to close the dialog and return to the main
CHEMCAD workspace.
To return to the Thermodynamic Settings dialog at any time, start on the Home
tab and follow these steps:
1. Select Thermodynamic Settings in the Setup group.
2. This opens the Thermodynamic Settings dialog box. Start by determining,
based on your process knowledge, whether your system has two liquid
phases or a single liquid phase. In the Global K-value Model field, select a
method that can calculate the phase behavior relevant to your system.
3. Based on the specific circumstances of your process, make any needed
alterations to the options displayed on the K-value Models tab. Note that the

options appropriate to your selected K-value method are displayed in black,

while irrelevant options are displayed in gray.
Note: When you change the Global K-value Model selection, CHEMCAD
may automatically update the Global Enthalpy Model setting as
appropriate. If this happens, you will see a message on the K-value Models
tab. You can change the selected enthalpy model by making a new selection
in the Enthalpy Models tab.
4. Click the Enthalpy Models tab, select the most appropriate model in the
Global Enthalpy Model field, and make any other changes to the options on
this tab as needed for your process.
5. Click the Transport Properties tab and verify that the settings there are
appropriate for this simulation. Change any settings as needed and then click
OK to close the Thermodynamic Settings dialog box.
Drawing the Flowsheet

To create the flowsheet for your simulation, you’ll need to add the appropriate unit
operation icons to your workspace and connect those UnitOps to one another with
streams. This connected group of streams and UnitOps forms the basis for the
simulation.
Adding UnitOps
Start by adding UnitOp symbols for the equipment that will be part of your
simulation. The tools for adding UnitOps to a flowsheet are located in the Palette
pane, which by default displays on the right margin of the CHEMCAD window.
This pane offers specialized palettes for UnitOp categories such as Heat
Exchangers and Reactors, but the default palette view is All UnitOps, which displays
all the available UnitOp icons at once.
Note: If you do not at first see the Palette pane, it may have been turned off. To
restore this pane, click the View tab, then click Palette in the Show group. If the
pane is turned on but you only see the word Palette sideways in the upper right
corner of the screen, the pane is unpinned; see Chapter 3, The CHEMCAD
Interface, for information about pinning and unpinning panes.
To place a UnitOp icon on your flowsheet, follow these steps:

1. On the All UnitOps palette, find the appropriate UnitOp symbol for the
equipment you want to represent. If you are unsure about which UnitOp best
fits your purposes, you can see a brief pop-up description of any palette item
by hovering your mouse pointer over its symbol.

2. Click the symbol and drag it onto the workspace where you want to place the
UnitOp. When you release the mouse button, the UnitOp symbol appears
where you clicked.
Using Alternative UnitOp Symbols

Most CHEMCAD UnitOps have alternative symbols that you can use to represent
equipment on a flowsheet. You can use those symbols on a case-by-case basis, or
change a UnitOp’s default symbol to customize your palette.
Note: Items that are already in place on the flowsheet will not be affected when
you select a new default symbol for a UnitOp.
To view the symbols available for a given UnitOp, right-click the current symbol
on the palette. A subpalette will pop up, displaying all available symbols.
Figure 5-05: Viewing the subpalette for the Compressor UnitOp
From a subpalette, you can drag any symbol onto the flowsheet, just like the
symbols on the main palette. When you do this, the selected symbol appears on the
flowsheet and the subpalette automatically closes.
To change the default symbol for a UnitOp, first right-click to open the
subpalette, then hold down the [CTRL] key and click the symbol you want to use.
After you do this, the symbol you selected appears on the main palette. You can
change the default icon for a UnitOp as often as you like.

Manipulating UnitOp Icons

After drawing a UnitOp symbol on a flowsheet, you can move, duplicate, resize, flip,
rotate, or delete the symbol as needed.
1. Click the UnitOp symbol so that you see its sizing handles (green boxes at
each side and at each corner). If you click a UnitOp and no handles appear,
try zooming in for a closer view.
2. Manipulate the UnitOp icon as needed:
• To move a UnitOp, click the center of the symbol and drag it to a new
location.
• To duplicate a UnitOp, right-click its symbol and select Copy. Then right-
click anywhere on the workspace and select Paste.
• To resize a UnitOp symbol, click any sizing handle and drag inward or
outward to achieve the desired size. It is recommended that you always
use the corner handles for resizing, as this will maintain the symbol’s
original shape.
• To flip a UnitOp symbol, right-click it and then select either Flip
Horizontal or Flip Vertical.
• To rotate a UnitOp symbol 90 degrees, right-click it and then select either
Rotate Clockwise or Rotate CounterCW.
• To delete a UnitOp, right-click its symbol and select Delete, or simply
press the [DELETE] key on your keyboard.
UnitOp IDs
When you place UnitOps on a flowsheet, CHEMCAD assigns each one an ID
number that is unique within the simulation. The UnitOp number is a vital identifier
for the unit, as it is used in various reports and charts related to the simulation.
The UnitOp ID is displayed in an oval, easily distinguishable from the
rectangular boxes used to display Stream IDs.
Figure 5-06: A UnitOp symbol with its ID oval
The default position of a UnitOp ID is just above and to the left of the unit’s
flowsheet symbol. If you subsequently move the UnitOp symbol, its ID remains in
the same relative position.

In some situations, you may want to move a UnitOp ID from its default location.
To do this, click the UnitOp to highlight it, then move your mouse cursor over the
UnitOp ID oval. When you see the cursor change to a curved hand shape, click and
drag the ID oval to the desired location.
Figure 5-07: The hand cursor for moving a UnitOp ID (left), an ID being moved to the opposite
side of the UnitOp symbol, and the ID oval in its new location
UnitOp ID Ranges
When you place UnitOps on a flowsheet, CHEMCAD assigns each one a UnitOp ID
number that is unique within the simulation. The UnitOp ID number is an important
identifier for the unit, as it is used in various reports and charts related to the
simulation. By default, your UnitOps will be numbered, starting at 1, in the order in
which you create them; all types of equipment share the same pool of ID numbers.
If you want to group your UnitOps numerically by equipment type, you can use
the Starting IDs feature to accomplish this.
Click the Specification tab, then in the Simulation group, click Starting IDs.
This brings up the Stream and UnitOp Starting IDs dialog box. Here you will see
each type of UnitOp available in CHEMCAD, each with a default Starting ID setting
of 1. This means that any new UnitOp will be assigned an ID from the same number
pool—the next number (1 or greater) that has not yet been used in this simulation.
To set up separate ranges of numbers for different equipment types, you can edit
the values in the Starting ID column. For example, you could set the Heat Exchanger
value to 200, the Pump value to 300, the Pipe value to 400, and so on, using any
starting values that are meaningful to you. Any UnitOp type you don’t assign a
starting value will pull ID numbers from the main pool starting with 1, skipping any
numbers that are already assigned.
Click OK to put your selected starting IDs into effect.
UnitOp Names
In addition to the assigned ID, you can give a UnitOp a name, using up to 11
alphanumeric characters. This name appears in the UnitOps area of the CHEMCAD
Explorer pane, on certain reports, and optionally on the flowsheet with the UnitOp
ID.
To add a UnitOp name, right-click the UnitOp on the flowsheet and select Edit
Name; type the name in the resulting dialog box and click OK.

By default, a newly added UnitOp name will appear beneath the number in the
UnitOp ID box. To hide a single UnitOp’s name, right-click the UnitOp and clear the
check mark next to Show Name; simply check this menu item again to make the
UnitOp name visible.
To view or hide all UnitOp names on the flowsheet at once, click the View tab,
then in the Flowsheet group, either check or clear the Show UnitOp Names box.
Feed and Product Arrows

The first two items at the top of every built-in palette in CHEMCAD are the Feed
and Product arrows. You will need to place Feed and Product icons on the flowsheet
to represent the starting and ending points of feed and product streams,
respectively.
• The Feed icon must be placed at the start of any feed stream, i.e., any stream not
originating in a flowsheet UnitOp.
• The Product icon must be placed at the end of any product stream, i.e., any
stream not terminating in a flowsheet UnitOp.
For the color scheme called System Color, the Feed icons are red and the Product
icons are blue.
Note: Once a feed or product arrow is connected to a stream, you can double-
click the arrow to open the Edit Streams dialog for the associated stream.
Drawing and Connecting Streams

Before you can add a stream to a flowsheet, you must already have drawn the
UnitOps that the stream will connect. Follow these steps to add a stream:
1. Decide which outlet and inlet ports you will use to connect the two UnitOps
on the flowsheet. Each UnitOp icon displays its ports as dots: red for outlets
and blue for inlets.
2. Move the cursor to the red outlet port you’ve chosen, until you see the hand
cursor appear.
3. Click and drag toward the desired inlet on the downstream UnitOp. When
you see the cursor change to an anchor shape, and the inlet port outlined in
red, release the mouse button.

4. The stream will appear between the objects you have connected.
Note: You can also click and release at the outlet port, move the mouse
pointer wherever you like, and then click and release again when you reach
the desired inlet port. There is no need to hold the mouse button down the
entire time.
Choosing a Stream Route

When you draw a stream using the basic click-and-drag method described above,
CHEMCAD chooses a path for the stream. In some situations, you may want to
choose a deliberate route for your stream.
To do this, click the mouse as you move from outlet to inlet, wherever you want
the stream to make a turn. Each time you click, the stream freezes in place, and from
there you can make a 90° turn to either the left or the right. You can add as many
detours as you like to a stream before bringing it into a UnitOp inlet.
Rerouting a Stream
Even after you’ve completed your flowsheet and added detailed information about
your streams, you can still reroute a stream if needed. There are two ways to do this.
The first method is to move the existing stream around using its sizing handles.
When you click on a stream to select it, the stream line displays in green, and small
green sizing handles appear. Each stream turn will have a sizing box, as well as each
stream segment. You can click and drag any of these handles to move the adjacent
stream segment(s) to a new location.
If you click a corner sizing handle, you can move the two adjacent stream
segments in any direction; this often affects the position of other stream segments as
well. If you click a sizing handle in the middle of a stream segment, then you can
only move the segment left and right (for a vertical segment) or up and down (for a
horizontal segment).
The second method for rerouting a stream is to re-draw it entirely. To do this,
click the stream to select it, then right-click and select Reroute stream. The old
stream disappears, replaced by the beginning of a new stream originating at the
same outlet.
You can now click to create 90° turns, the same way you would with a new
stream, to route the stream exactly where you want it. After a stream is rerouted, it
retains all of the stream detail that you had previously entered.

Stream IDs
When you draw streams on your flowsheet, CHEMCAD assigns each one a stream
ID number that is unique within the simulation. The stream number is an important
identifier for the stream, as it is used in various reports and charts related to the
simulation.
The stream ID is displayed in a rectangular box, easily distinguishable from the
ovals used to display UnitOp IDs.
Figure 5-08: A stream ID box
When you draw a stream, the ID box is positioned on the longest stream
segment. If you subsequently move the flowsheet objects that contain the stream’s
end points, or otherwise change the path of the stream, the stream ID box will
change its position accordingly.
In some situations, you may want to move a stream ID box from its default
location. To do this, click the stream to highlight it, then move your mouse cursor
over the stream ID box. When you see the cursor change to a curved hand shape,
click and drag the ID box to the desired location.
Figure 5-09: The hand cursor for moving a stream ID box (left) and a stream ID box being moved
If you have manually placed a stream ID box, you might later want to restore it
to its default location on the stream. To do this, simply right-click the stream or the
ID box and select Reset ID Position. This returns the stream ID box to its automatic
placement on whichever stream segment is currently the longest.

Stream ID Ranges
By default, your streams will be numbered, starting at 1, in the order in which you
create them. If you want to create a series of streams with a separate range of ID
numbers from the rest of your simulation, you can use the Starting IDs feature to
accomplish this.
Click the Specification tab, then in the Simulation group, click Starting IDs.
This brings up the Stream and UnitOp Starting IDs dialog box. Scroll down to the
Stream option and click the right column. Enter the number that will be the start of
your separate stream ID pool and then click OK. If you later need to draw more
streams with ID numbers in the normal range, you can return to this dialog box and
reload the default setting.
For example, to draw a series of utility streams with ID numbers starting at 300,
you would set the stream starting ID option to 300 and draw the streams in question.
Those streams would be numbered 300, 301, 302, and so forth. After drawing all
your utility streams, you would then set the Stream ID option back to 1, so that the
next new stream in the main flowsheet would be assigned the next available stream
ID from the regular pool of numbers. You can reset the stream option number as
many times as needed while you create and edit your simulation.
Stream Names
In addition to the assigned stream ID, you can give a stream a name, using up to 11
alphanumeric characters. This name appears in the Edit Stream dialog, in the
Streams area of the CHEMCAD Explorer pane, on certain reports, and optionally on
the flowsheet with the stream ID.
To add a stream name, you can open the Edit Streams dialog and type in the
Stream Name field. Another way to add a name is to right-click the stream and
select Edit Name; type the name in the resulting dialog box and click OK.
By default, a newly added stream name will appear beneath the number in the
stream ID box. To hide a single stream’s name, right-click the stream and clear the
check mark next to Show Name; simply click this menu item again to make the
stream name visible.
To view or hide all stream names on the flowsheet at once, click the View tab,
then in the Flowsheet group, either check or clear the Show Stream Names box.
Stream Intersections
When streams cross on a flowsheet, a visual indicator can be helpful to show that the
streams do not interact with one another. You can set up a default size and shape to
show one stream “jumping” over another wherever two streams meet. By default, a
stream jump displays as a semicircle.
CHEMCAD offers several other options for stream intersections, including no
jump indicator and a dash to break one stream line as it crosses. The figure below
shows all of the available stream intersection options.
Figure 5-10: Stream intersection options (from left: None, Dash, Triangle, Trapezoid, Square,
and the default setting, Circle)
To select a stream intersection option for the current simulation, click the Drawing
tab, then in the Workspace group, click Stream Styles. In the Stream Styles dialog,
drop down the Style list under Intersections, and select an option. When you click
OK, any stream intersections already on your flowsheet will change to the new style;
any new intersections that occur will also use that style. This style will continue to be
used for new intersections, even after this simulation has been closed and re-opened.
To change the global style for stream intersections—that is, to set the default for
all future simulations created in your CHEMCAD installation—you can change the
setting in a different place. Click the File tab, then Preferences. In the Preferences
dialog, click Stream Styles in the left column. This brings up the same list of stream
intersection options, but when you select one and click OK, the chosen style will
become the global default for this CHEMCAD installation.
Note that you can also change the size of the stream jumps in both the local and
global settings for stream intersections. The default size is 48, which is well
proportioned for use with standard UnitOp sizes.
Defining Streams
At this point, the streams that you have drawn on your flowsheet are still just lines
with no data behind them. The next step is to edit these streams as needed,
populating them with composition data and other properties.
In most situations, the streams you’ll need to define will be the feed streams in
your process. Other types of streams, such as recycle cut streams, may also require
definition.
You can edit a single feed stream using any of these methods:
• Double-click the stream.
• Right-click the stream line and select Edit Stream.
• On the Home tab, in the Specification group, click Edit Streams. Enter the
stream number you want to edit and then click OK.
• On the Explorer’s Simulation tab, expand Flowsheet and then Streams,
right-click the stream in question, and select Edit Stream. (This is a useful
approach for especially large and complex flowsheets.)
To edit multiple streams at once, you can use the following methods:

• Hold down [SHIFT] and click to select multiple streams on the flowsheet, then
right-click and select Edit Stream.
• Click Edit Streams in the Home tab’s Specification group, then either type
the stream numbers into the Select Streams dialog box or click the streams on
the flowsheet to add them to the list. Click OK when finished.
• To edit all the feed streams in the flowsheet at once, click the Edit Streams
drop-down (Home tab, Specification group) and select Edit Feed Streams.
Similarly, to edit all the cut streams in the flowsheet, select Edit Cut Streams
from the same drop-down.
The Edit Streams dialog box displays with either a single column of data (for one
stream) or a column for each stream that you have selected. Use this dialog box to
specify properties for each feed stream listed.
Thermodynamic Properties
You must specify exactly two of the following three variables:
• Temperature
• Pressure
• Vapor fraction
CHEMCAD will calculate the third variable and enthalpy, based on the two
variables you specify and the thermodynamic method you’ve selected, once the
stream composition data has been entered.
Note: In the Edit Streams dialog box, the user-specified values for feed streams will
display in green, differentiating them from calculated values.
Stream Composition
To define the stream composition, you’ll need to specify a composition unit and the
amount of each component that is present in the stream.
Select a unit from the Comp unit drop-down list, and then based on that
selection, populate the field for each component with the appropriate amount,
percentage, or fraction.
For stream compositions expressed as a percentage or fraction, you can enter
values that do not total 100%. In this case, CHEMCAD will normalize the
composition to fractional values that total 1. To preview the normalized values that
CHEMCAD assigns to the components, click Flash.
Total Flow Properties

If the component flow engineering unit used for a stream is dimensionless (i.e., mole
fraction, weight fraction, or volume fraction), you must specify the following flow
properties:

• Total flow
• Total flow unit
If you enter composition amounts using quantitative flow units, CHEMCAD
calculates the total flow rate for you.
Specifying Equipment Parameters

Once you have specified the necessary stream properties for your simulation, the
next step is to enter specifications for the UnitOps. You can edit the parameters of a
UnitOp using any of the following methods:
• Double-click the UnitOp icon on the flowsheet.
• Click the UnitOp icon (or hold down [SHIFT] and click to select multiple
UnitOp icons) and then click Edit UnitOps in the Home tab’s Specification
group.
• On the Explorer’s Simulation tab, expand Flowsheet and then UnitOps,
right-click the UnitOp in question, and select Edit UnitOp Data. (This is a
useful approach for especially large and complex flowsheets.)
The dialog box that displays when you go to edit a UnitOp’s specifications will
depend on the type of UnitOp. The Stream Mixer UnitOp, for example, has only one
specification that you can set, while the SCDS Distillation Column UnitOp has five
tabbed pages of detailed settings.
Figure 5-11: Two UnitOps that require very different amounts of input
The detailed information about the specifications for each type of UnitOp is
contained in the CHEMCAD Help system, which you can access from any
CHEMCAD screen by pressing the [F1] key.
These specification screens do, however, have certain rules in common:
• Items with green text labels are required entries.
• All other entries are optional.
• Clicking OK saves your specification changes; clicking Cancel discards them.

After you click OK, CHEMCAD checks your data for internal consistency and
then returns errors or warnings as warranted. These items display in the Messages
pane in the CHEMCAD window.
Running the Simulation

Note: The steps for running a simulation are different if you are using CC-
DYNAMICS for dynamic calculation. See Chapter 7, Building and Using a Dynamic
Simulation, for information about setting up and running dynamic simulations.
Now that you’ve drawn the flowsheet and added detail to the streams and UnitOps
that make up the flowsheet, you can run the simulation. To do this, simply click Run
All in the Home tab’s Run group.
Figure 5-12: The Run All command
When you run a simulation, CHEMCAD calculates material and energy balances
throughout the entire flowsheet and returns any errors or warnings discovered in
the flowsheet. If the run completes successfully, a Run finished message appears at
the far left of the status bar, at the very bottom of the CHEMCAD window.
If the flowsheet run has converged, the message Flowsheet calculation has
converged will appear in a pop-up message window, as well as in the Messages pane.
The word Converged will also appear near the center of the status bar; this message
will continue to display until you make changes to the flowsheet or the simulation
models that could affect convergence, and it will reappear after each successfully
converged run.
For preliminary checks of individual UnitOps or groups of UnitOps, you can
click Run Selected instead of Run All; either highlight the relevant UnitOps on the
flowsheet before invoking this command or select them afterward in the Select
UnitOps dialog box. You can also right-click any UnitOp on the flowsheet and select
Run This UnitOp.
Reviewing the Results

After a simulation has run, you can call up any number of individual text-based
reports or graphical charts, either for on-screen viewing or for printing. Reports can
provide data on any single stream or UnitOp, or any group of streams or UnitOps, in
a steady-state or dynamic simulation. You can also request a consolidated report that
provides comprehensive data on the streams and UnitOps you select.
Note: CHEMCAD reports, plotting, and chart printing are covered in detail in
Chapter 8, Output and Reports.


Chapter 6
Simulations created in CHEMCAD vary greatly in detail, from vague and conceptual
to extremely specific and realistic. Depending on the demands of your process and
what you’re trying to achieve with your simulation, you may work with what we
call low-fidelity modeling, high-fidelity modeling, or both.
This chapter addresses CHEMCAD’s capacity for high-fidelity modeling and
how to achieve a high level of realism with your UnitOps.
What is high-fidelity modeling?

With low-fidelity modeling, you specify what you want, or what you have observed,
and CHEMCAD makes its calculations based on the assumption that you can
achieve what you’ve specified. It’s common to specify observed properties such as
temperature and/or pressure coming out of a UnitOp, or component purity coming
out of a separation unit. Specifying temperature coming out of a heat exchanger is an
example of low-fidelity modeling.
High-fidelity modeling, on the other hand, requires that you enter numerous
extensive variables. CHEMCAD calculates the resulting conditions based on these
detailed entries. With high-fidelity modeling, you’re often required to specify
geometry-related variables for a UnitOp so that CHEMCAD can calculate precise
conditions at the equipment’s outlet.
Here’s the key distinction between low-fidelity and high-fidelity modeling in
CHEMCAD:
• Low-fidelity: You specify the desired results and CHEMCAD assumes that you
can achieve those results with the equipment you have.

• High-fidelity: You specify energy and equipment parameters and CHEMCAD

calculates the actual results.
Criteria for High-fidelity Modeling

To take advantage of CHEMCAD’s high-fidelity modeling capabilities, you must
provide detailed specifications for your equipment. To do this, most UnitOps require
that you select a calculation mode that allows for entry of high-fidelity-caliber detail.
For example, if you have a pump that is set to the default mode of Specify outlet
pressure, you’ll get a low-fidelity result from this pump—that is, the simulation will
use the outlet pressure that you specify, but without consideration for the size of the
pump, the amount of fluid entering the pump, or inlet pressure.
If you switch the pump to Specify performance curve, a high-fidelity mode, you’ll
need to enter data points from the pump’s performance curve, either for a single
speed line or for multiple speed lines. Using this mode, CHEMCAD will calculate
the change of pressure head based on the performance data and the inlet volumetric
flow rate. This provides a realistic pressure increase for the actual pump that your
process uses.
Not every type of CHEMCAD UnitOp lends itself to high-fidelity modeling. The
following sections discuss various types of UnitOps that do offer high-fidelity
calculation modes, and provide some basic information about how to use those
modes.
Introduction to Equipment Sizing

Equipment sizing in CHEMCAD is optional. It entails using the Sizing tab
commands, generally after running a simulation, to calculate approximate sizes for
pipes, vessels, valves, orifices, and other equipment.
Figure 6-01: Commands for sizing various UnitOps, accessed via the Sizing tab
Equipment sizing can complement low-fidelity results, and often provides an

excellent starting point for high-fidelity modeling. You can use certain sizing results
as input for high-fidelity models of UnitOps in your simulation. Specifying
geometric parameters for UnitOps can help you obtain more realistic results.
Note that for low-fidelity modeling, sizing does not change converged flowsheet
results. Also, for some UnitOps, certain geometry parameters must be entered
regardless of the selected calculation mode.

High-fidelity Modeling and Sizing for Common UnitOps

High-fidelity modeling does not apply to all CHEMCAD UnitOps. This section
summarizes those UnitOps for which you can use high-fidelity modeling, and
compares that approach for each UnitOp type to low-fidelity modeling. Where
applicable, UnitOp sizing is also discussed as it relates to low-fidelity versus high-
fidelity modeling of these UnitOp types.
Piping
You can use either low- or high-fidelity modeling for piping in your simulation.
Pipeline sizing is done based on the composition of a selected stream.
Low-fidelity
For low-fidelity modeling of piping, you are required to specify pipe diameter and
length in most modes; design modes that calculate diameter are the obvious
exception to this. The pressure drop through the pipe is calculated based on
diameter, length, and flow rate through the pipe.
Sizing
To perform sizing calculations, first click the Sizing tab. In the Flow group, click
Piping, and then select the relevant stream or streams. In the Pipe Sizing dialog box,
select a sizing option and click OK for line sizing results. You can use these results,
such as suggested pipe thickness and diameter, to specify geometry for a Pipe
UnitOp, or simply review them for the information you need.
Note: You can also click to select the relevant stream on the flowsheet (hold down
[SHIFT] to select multiple streams), then right-click and select Line Sizing to access
the Pipe Sizing dialog box.
Figure 6-02: Line sizing results from the Pipe Sizing dialog box

High-fidelity
In high-fidelity piping models, Pipe UnitOps interact with Node UnitOps to balance
pressure and flow rates hydraulically among connected pieces of flow-based
equipment. Nodes must be placed on both sides of all Pipe UnitOps to be included
in hydraulic balance; pressure and flow constraints are set at the nodes, not in the
pipes.
A high-fidelity piping model can show changes in flow rate based on back
pressure where two pipes mix, whereas a low-fidelity model would simply assign
the lower of two specified pressures to the outlet without consideration for back
pressure.
Pumps, Compressors, and Expanders

You can create pump, compressor, and expander UnitOps using either low-fidelity
or high-fidelity modeling.
Low-fidelity
For these equipment types, CHEMCAD calculates power usage and thermal effects
on the fluid, based on specified output pressure or pressure increase. Other
parameters, such as efficiency, are optional but do affect results.
High-fidelity
To produce a high-fidelity model for these equipment types, you must select the
operation mode in which you specify performance curves—that is, pressure change
as a function of volumetric flow rate. This performance information is generally
available from the equipment vendor. Based on the volumetric flow entering the
UnitOp, CHEMCAD calculates outlet pressure.
As with piping, high-fidelity modeling for pumps, compressors, and expanders
can be used with nodes as part of a hydraulic flow balanced network.
Vessels and Tanks

You can add vessels and tanks to your simulations using high-fidelity modeling, or
perform limited approximation of these equipment types with low fidelity in steady
state. Sizing is available for certain types of vessels.
Low-fidelity
With low-fidelity modeling of a vessel or tank, a stream enters the Flash UnitOp and
separates into vapor and liquid; CHEMCAD does not consider hold-up or liquid
level in the tank. If you want to take a steady-state snapshot of the vessel, you can
manually adjust the flow rate and/or thermal conditions to make volumetric flow
rates match the volume of the vessel.

Note: The Batch Tank UnitOp is specifically intended for use with the Batch
Distillation Column UnitOp. It does not represent a standard storage tank for
general purposes.
Sizing
To calculate sizing for a vessel, first select a Flash UnitOp, then click the Sizing tab.
In the Vessel group, click either LV Vessel (liquid-vapor vessel) or LLV Vessel
(liquid-liquid-vapor vessel), depending on your needs. In the resulting dialog boxes,
enter the appropriate values for your vessel and click OK.
Figure 6-03: Sizing a vessel in CHEMCAD
The results that CHEMCAD returns include basic vessel geometry such as height
and diameter.
You can also perform vessel sizing on a converged distillation column to
calculate geometry for a reflux drum or similar piece of equipment.
High-fidelity
You can perform high-fidelity modeling only on vessel reactors and dynamic
vessels, and only with a CC-DYNAMICS license (for dynamic vessels, a CC-SAFETY
NET license will suffice). If you specify the geometry of your vessel and use
CHEMCAD’s dynamics mode, you can study what happens in the vessel over time
as material is added or withdrawn.
Unlike simple flash vessels, vessel reactors and dynamic vessels do consider
hold-up, liquid level, and variable pressure over time.

Valves
Valve modeling in CHEMCAD can be either low-fidelity or high-fidelity. You can
size a control valve based on any flowsheet stream.
Low-fidelity
The Valve UnitOp is used for low-fidelity modeling of a valve. For this type of
UnitOp, you specify outlet pressure or pressure decrease through the valve.
Sizing
To size a control valve, first click the Sizing tab. In the Flow group, click Control
Valve, then select a stream. In the Control Valve Sizing dialog box, specify the outlet
pressure for the theoretical valve, and enter other specifications as appropriate.
When you click OK, CHEMCAD returns information such as capacity coefficient
(Cv) and valve size.
Note: You can also click to select the relevant stream on the flowsheet, then right-
click and select Control Valve Sizing to access the Control Valve Sizing dialog box.
Figure 6-04: The Control Valve Sizing dialog box
High-fidelity
The CVAL UnitOp is used for high-fidelity valve modeling. Decide which values
you will provide and which values CHEMCAD will calculate, and select the
appropriate operating mode in the Control Valve dialog box. Provide the valve’s Cv
value, and any other specifications as needed.
Control valves can be used with nodes as part of a hydraulic flow balanced
network.
Columns
Columns in CHEMCAD can be modeled as either low-fidelity or high-fidelity. You
can perform sizing on any converged column.

Low-fidelity
For low-fidelity modeling of columns, use the Tower, Tower Plus, or SCDS UnitOps.
Specify ideal stages and the conditions at the reboiler and condenser, as applicable.
A low-fidelity column model does not consider mass transfer effects or column
internals.
Different column specifications can provide more realism without taking
geometry into account. Specifying top purity is a very low-fidelity model, while
specifying reflux ratio or condenser duty can bring your results closer to reality.
Sizing
After running your simulation, first select the UnitOp representing the distillation
column, then click the Sizing tab. In the Distillation group, click either Trays or
Packing, based on the type of column.
The resulting dialog boxes prompt you to enter information about your trays or
packing and the calculation methods you want to use for column sizing. You will
generally need to enter some geometry and hydraulic parameters to complete
column sizing.
Figure 6-05: Specifying high-level tray data for distillation column sizing

Figure 6-06: Specifying detailed tray data
Based on flowsheet values and your sizing input, CHEMCAD returns column
geometry information such as height and diameter. It also provides hydraulic
performance information such as predicted amount of flooding.
High-fidelity
To perform high-fidelity modeling of a distillation column in steady state, use the
SCDS UnitOp and select either of the mass-transfer simulation models for the
column.
You will need to specify geometry for the column and choose a calculation
method for the selected mass-transfer model. CHEMCAD calculates column
performance based on your packing or tray specifications.
For columns, mass transfer-based modeling performs rigorous non-equilibrium
mixing of vapor and liquid, whereas low-fidelity modeling assumes ideal mixing.
To perform high-fidelity modeling of a distillation column in dynamics, specify
the geometry of the column and details about the control system. This dynamic
distillation can consider column hold-up and the effect of variables changing over
time.
Note: The Shortcut Column UnitOp is not a rigorous calculation model. Unless your
system satisfies the constant molar underflow assumption, you should consider
using a different type of distillation column.

Heat Exchangers
When specifying a heat exchanger in a simulation, you can use either low- or high-
fidelity modeling as well as sizing, depending on the type of heat exchanger
involved.
Low-fidelity
When creating a simulation, you can use a low-fidelity approach by simply
specifying the thermal conditions coming out of the exchanger. Specifying heat duty
instead of merely an outlet temperature brings your results closer to reality, but this
approach still doesn’t consider geometry.
Sizing
You can use the CC-THERM module for rigorous calculation of heat transfer
coefficient (U) based on heat exchanger geometry. In rating mode, CC-THERM
determines whether the user-specified heat exchanger is capable of the flowsheet
heat exchanger performance. In design mode, CC-THERM calculates an exchanger
design that is capable of the flowsheet performance.
High-fidelity
For some exchanger categories—specifically shell-and-tube and double-pipe—you
can use the rigorous CC-THERM model to calculate heat exchanger performance.
The flowsheet results are based on rigorously calculated U value and the specified
exchanger geometry. You can also determine approximate fouling of a unit if actual
outlet temperatures are known.
Figure 6-07: Heat exchanger summary report generated as an Excel worksheet

Relief Devices
For relief devices, sizing is not necessarily distinct from low-fidelity modeling. To
model dynamic relief of a vessel, you can instead use high-fidelity modeling.
Low-fidelity
To model a steady-state snapshot of a relief device, first click the Sizing tab. In the
Safety group, click Relief Device to bring up the DIERS for Relief Device Sizing
dialog. Here you can specify a rating or design mode and select the appropriate
options for your relief scenario. When you click OK, CHEMCAD returns a relief
device calculation summary.
High-fidelity
If you select the Rigorous integral analysis design method when sizing a relief device,
you will obtain a results based upon the changing latent heat of the liquid as it
changes over time.
Figure 6-08: Selecting the rigorous integral analysis method for relief device design
You can also perform high-fidelity relief device modeling for the Vessel Reactor
and Dynamic Vessel UnitOps. You can specify the relief device nozzle area, as well
as other specifications for your relief scenario. This enables you to study the dynamic
relief of the vessel.

Licensing Considerations for High-fidelity Modeling

To use the heat exchanger sizing functionality, you must have a valid license for the
CC-THERM module of CHEMCAD. To use vessel reactors, you’ll need a valid
license for the CC-DYNAMICS module. For dynamic vessels, a license for either CC-
DYNAMICS or CC-SAFETY NET is required.
Each of these modules is licensed independently. To view or change the
disposition of your various product licenses, see the CHEMCAD License Monitor
screen (File tab, then Licensing).
If you don’t currently have access to the heat exchanger sizing or dynamics
features and want to add any of these modules to your installation of CHEMCAD,
contact the person within your organization who handles software licensing, or if
appropriate, you can contact Chemstations or a CHEMCAD distributor directly. For
a complete list of Chemstations contacts worldwide, see our website


Chapter 7
While steady-state modeling can provide all the information you need for many
purposes, it’s often informative to look closely at the changes over time that affect
your streams and equipment. CHEMCAD’s CC-DYNAMICS module makes it
possible to simulate a process over time.
What do we mean by dynamics?

We use the term dynamics to describe modeling a chemical process over a set period
of time. During the course of a real-world chemical process, factors such as utility
temperature, feed composition, and liquid levels tend to change. Modeling the
response of your process to these changes can help you understand and predict what
happens with your process over time.
Given a flowsheet, a length of time to run, and the calculation interval to use,
CHEMCAD can return detailed results that take into account these types of changes.
The program can consider the material holdup within process equipment such as
tanks, reactors, and pipes. It also enables you to model control systems such as PID
controllers.
Licensing Considerations
To use the functionality described in this chapter, you must have a valid license for
the CC-DYNAMICS module of CHEMCAD. To view or change the disposition of
your CC-DYNAMICS product license, see the CHEMCAD License Monitor screen
(File tab, then Licensing).

If you don’t currently have access to the dynamics features and want to add CC-
DYNAMICS to your installation of CHEMCAD, contact the person within your
organization who handles software licensing, or if appropriate, contact Chemstations
or a CHEMCAD distributor directly. For a complete list of Chemstations contacts
and CHEMCAD distributors for all parts of the globe, see our website
Additional Input for Dynamic Operation

Before you create a dynamic simulation, you’ll need to gather the relevant
information about your UnitOps and streams, as you would with any simulation. In
addition, you need to be able to answer the following dynamics-specific questions:
• How long will the simulation run?
• What will be the interval (delta time/step size) between calculations?
• What is the change that you want to study over time?
• If applicable, what is the initial composition and charge of any dynamic
vessels or vessel reactors?
• Which streams or UnitOps will be recorded for later analysis?
The basic steps for a dynamic simulation are largely the same as those for a
steady-state simulation, with a few vital differences:
1. Create a new simulation.
2. Select engineering units.
3. Select components.
4. Select thermodynamic options.
5. Draw the flowsheet.
6. Specify feed streams and initial stream conditions.
7. Set specifications for UnitOps.
8. Run the simulation in steady state to obtain time-zero values.
9. Switch the simulation to dynamics.
10. Specify dynamics settings, such as run time and initial charge(s), and indicate
which streams and/or UnitOps to record.
11. Reset the simulation to its initial state.
12. Run the simulation in dynamics.
13. Review the results.
14. Re-run or extend the simulation as needed.
15. Generate charts and reports as needed.

Before you start working on a dynamic simulation, it’s important to have as

much information about your process as possible, a clear idea of what you want to
find out, and a strategy for producing the results you need.
Strategies for Dynamic Simulations

When you start planning a dynamic simulation, it’s vital that you know what
question or questions you are trying to answer. To get useful, informative results,
you should start with a simple question and then refine the simulation and run it
again.
For example, to discover how heat affects a vessel’s temperature over time, you
might start by applying constant heat to the vessel for the duration of your dynamic
simulation. You can then save a copy of that simulation, change it to use variable
heat, and review the results to see how they differ from the original. Based on that
second simulation, you can make another copy, and this time try variable heat with a
control system to attempt to maintain a consistent temperature. Each of these
dynamic simulations would bring you closer to what you want to discover. Each
subsequent simulation requires more information from you to run and return the
results you want.
While there is no requirement that you approach dynamics problems this way,
it’s a sound practice that will save you time and frustration in the long run.
Setting up Dynamic Operation

Before you can run a dynamic simulation, you need to provide parameters such as
run time and step size. First, however, you must activate CHEMCAD’s dynamics
mode.
Switching to Dynamics
To switch to dynamics, first open the simulation. On the Home tab, simply click the
word Dynamic in the Run group.
Figure 7-01: Switching to dynamics
After you do this, you’ll notice that a few things have changed on the CHEMCAD
screen:
• The status bar at the bottom of the main CHEMCAD window changes. A few
inches from the left edge of the screen, instead of the words Steady State,
you’ll now see DTime and a time counter displaying the number of minutes
your simulation has run. Before you run the simulation, the DTime setting
displays 0:00 min.

• The steady-state commands on the Home tab’s Run group are now
unavailable, and the dynamics commands are activated.
Setting the Run Time

The next step is to set the run time for the simulation. First decide whether your run
will require a single step or multiple steps.
A step in this case refers to a time period during which CHEMCAD will capture
data from the simulation at uniform intervals. For example, you might set up a
single-step dynamic run of 60 minutes, with a step size of one minute, for a total of
60 data points for the run. If this is all that you need to do, your run can be
accomplished in a single step.
If, on the other hand, you need to run your process for 60 minutes capturing data
at one-minute intervals, and then switch to capturing data every 30 seconds for the
next 20 minutes, you’ll need to use two steps. If you want to record data every five
minutes for the first hour, every minute for the second hour, and every 30 seconds
for the third hour, you’ll need to use three steps.
The step size that you select will have an impact on the accuracy of the results
and the speed of the calculation. Smaller time steps produce more precise results, but
also require more time to make the run. Smaller isn’t always better, however, as
extremely small time steps can lead to significant round-off error.
Once you know how many steps you need to use and what your data-capture
interval will be for each step, follow these steps to set the run time parameters:
1. In the Home tab’s Run group, click Set Run Time. This brings up the
Dynamic Run Time Schedule dialog box.
Figure 7-02: The General tab on the Dynamic Run Time Schedule dialog box
2. On the General tab, set the number of operation steps you plan to use, or
leave the default setting of 1. The maximum number of steps that you can
specify is 10.
Note: When you initially set up dynamics for a simulation, the Current time display
field on this tab will be empty. After the simulation has run, this field displays the
total time of a completed run, or the current time of an interrupted run.

3. Now click the Step 1 tab and specify the parameters for this portion of the
dynamic run. Enter the total time for this dynamic step in the Run time field,
and the interval in minutes in the Step size field.
Figure 7-03: The Step 1 tab on the Dynamic Run Time Schedule dialog box
4. If you have other steps to specify, click each tab in turn and enter the Run
time and Step size information.
5. When you have specified all steps, click OK to return to the main
CHEMCAD workspace.
The Dynamic Run Time Schedule dialog box also allows for conditions other
than time to determine the duration of a dynamic operation step. If you select
Stream or Equipment instead of the default Time option, you can specify a stream
or UnitOp parameter that will trigger the end of this step, if that parameter is
reached before the step’s run time is up.
Selecting Streams and UnitOps

Now that you have specified how long your dynamic process will run, you need to
tell CHEMCAD what stream and UnitOp data to record during the run.
1. On the Home tab, in the Run group, click the Set Run Time drop-down and
select Record Streams.
2. In the Record Streams dialog box, do one of the following:
• Check the Select streams from flowsheet box, click OK, and then use the
mouse to add streams to the Select Streams dialog box.
• Type the numbers of the streams you want to record in the ID boxes.

Figure 7-04: The Record Streams dialog box
3. When you have selected all the streams you want to record, click OK to
return to the main workspace.
4. Now click the Set Run Time drop-down again, and this time select Record
UnitOps. In the Record UnitOps dialog box, select UnitOps in the same way
that you selected streams in step 2.
5. Click OK to return to the main CHEMCAD workspace.
Note: In both the Record Streams and Record UnitOps dialog boxes, you can use
the Chart check boxes to include selected items in a real-time chart. Selecting
items for runtime plotting leads to another dialog box (either Dynamic Stream
Chart Options or Dynamic Equipment Chart Options), where you can select
chart specifics for each stream or UnitOp. It is recommended that you use
runtime plotting in moderation, as too many streams and UnitOps can become
visually confusing and slow down calculations considerably.
6. Before proceeding, click Save in the Quick Access Toolbar to ensure that the
current settings are used as the simulation’s initial state.
Initial State Settings

In addition to the options for setting up and running a dynamic simulation, the
Home tab’s Run group offers two other dynamic commands: Save as Initial State
and Reset to Initial State. It’s important to understand what these commands do
before you begin to work with dynamic simulations.
Save As Initial State

The Save as Initial State command sets the current conditions of the dynamic run as
the new initial state. It discards all parameters from the previous initial state, and
makes it impossible to recover the previous initial state data.

An example of a dynamic run can illustrate the usefulness of this command.

Suppose that you run a simulation for five minutes and the temperature in a vessel
increases from 50 °C to 70 °C. You decide that 70 °C is a better starting point for this
vessel, and you want to capture all the other values that correspond to that
temperature in this vessel. You can achieve this by saving the current conditions as
the initial state.
To do this, click the drop-down arrow to the right of the Reset to Initial State
command, then select Save as Initial State. You will see a message warning you that
you will lose the original state conditions if you continue. If you are prepared to do
this, click Yes. For our example, this would mean losing the first five minutes of your
previous run, along with the 50 °C starting temperature for the vessel.
After you save a new initial state, the Run from Initial State and Reset to Initial
State commands both reference your new initial state settings.
Reset to Initial State

In a dynamic simulation, you can change stream and UnitOp specifications only
when the dynamic time is set to zero. During or after a run, if you attempt to edit the
specification dialog box for a UnitOp, you will find the OK button disabled and a
message instructing you to restore the simulation to its initial state.
Figure 7-06: A UnitOp specification dialog box after a dynamic run
To return the simulation to its initial state—also known as time zero—simply click
Reset to Initial State.
Note: An advanced feature to allow specification editing at any time is available, but
should be used with extreme caution to avoid confusion and unintended results.
This feature is controlled by a check box on the Convergence Parameters dialog box.
Running a Dynamic Simulation

Now that you have set the run time and recording parameters, you can run the
simulation. When you run a dynamic simulation in CHEMCAD, a calculation of the
entire flowsheet runs for each step in the time range that you select.

In dynamics mode, you have three options for running a simulation: run from
the simulation’s initial state, run from the simulation’s current state, or manually
advance the simulation one interval at a time.
Note: At any point during a dynamic run, you can press the [ESC] key on your
keyboard to stop the run after the current calculation. When you do this, you will see
a Program interrupted message. Click OK to close the message box, and then either
inspect your run results or select a run command to continue.
Run from Initial State

This option resets the flowsheet to its initial conditions and begins the dynamic
simulation. When you run a simulation this way, all results from previous
simulations are discarded.
To choose this option, simply click Run from Initial State in the Home tab’s Run
group. This is the default dynamic run mode each time you open CHEMCAD.
Run from Current State

When you use this option, the dynamic run begins from the current conditions.
Those conditions might be the initial state of the flowsheet, the end of a previous
run, or the middle of an interrupted run. Selecting this option continues the
simulation from the current state, i.e., from the last calculated result.
You can use this option only when some calculations remain to be run. This
means that unless you have interrupted the run using [ESC] or the step-by-step
method described in the next section, you must schedule one or more additional
steps using the Set Run Time command before continuing.
To run the simulation starting from current conditions, click the Run from Initial
State drop-down (Home tab, Run group) and select Run from Current State.
Run One Step at a Time

If you want to get a detailed view of your dynamic run as it unfolds, you can choose
to run one interval at a time. With this option, the dynamic run will stop after each
discrete time step. To run the next time step, you will need to either direct
CHEMCAD to run the next step or use the Run from Current State command.
To use this frame-by-frame approach to dynamics, click the Run from Initial
State drop-down (Home tab, Run group) and select Run One Step.
Figure 7-05: Selecting the command to run one interval in a dynamic simulation

Output from Dynamic Simulations

The results from dynamic simulations are markedly different from those produced
by steady-state simulations, primarily in that they record data trends over time
instead of a static snapshot of a fixed process. With dynamic simulations,
comparisons of slightly different process specifications, and of the same process at
different points during a run, can be very useful.
For this reason, you may find that graphical reports provide the most useful
information when you’re working with dynamic simulations. CHEMCAD provides
a series of dynamics charting options to meet this need; you can also generate
various text-based reports, and view calculated flowsheet values at any point during
a dynamic run or after a run is complete.
Reviewing the Flowsheet Specifications

A snapshot of flowsheet values from a dynamic run doesn’t provide as much value
as it would for a steady-state run, but it can come in handy in many situations.
After running a dynamic simulation, you can view the data behind any
flowsheet stream or UnitOp to see the effects of the run calculations. Double-click
any stream or UnitOp on the flowsheet to review its end-of-run values.
You can also stop to review flowsheet data in the middle of a run, either by using
the Run One Step option or by pressing [ESC] to pause a run. While the run is
stopped, you can click the flowsheet tab and then double-click any stream or UnitOp
to review its current values. To resume running after pressing [ESC], click Run from
Current State on the Home tab.
Plotting Dynamic Results

Dynamic charts display selected values over time. You can plot the results of
dynamic simulations using the Charts drop-down gallery on the Home tab. The
following dynamic charts are available:
• Stream History: This chart displays selected stream properties from any
recorded stream.
• UnitOp History: This chart displays selected UnitOp parameters from any
recorded UnitOp.
• Column History: This chart displays selected values for a dynamic column,
including composition of trays, distillate, and bottoms.
• Vessel Reactor: This chart displays selected values for a Vessel Reactor
UnitOp, including composition of the contents over time.
• Dynamic Vessel: This chart displays selected values for a Dynamic Vessel
UnitOp, including composition of the contents over time.
• Batch Column: This chart displays values for a Batch Column UnitOp,
which requires a license for the CC-BATCH module.

Note: For the Stream History and UnitOp History charts, be sure to record the
streams and UnitOps that you want to study. You can only request these charts for
recorded streams or UnitOps.
Text-based Dynamic Reports

Based on the graphical results of your dynamic simulation run, you may decide to
make changes to your process, run parameters, or both, and then re-run the
simulation. When you have fine-tuned your simulation and obtained satisfactory
results, you can view those results in tabular form, for a more detailed look at exact
values.
To access text-based dynamic reports, click Reports on the Home tab and then
select one of the following reports from the Dynamic section of the gallery:
• Stream History: This report provides stream histories for a specific stream
that you select, based on the interval that you specify and including the
compositions, components, and stream properties that you select.
• UnitOp History: This report provides detailed information about a dynamic
UnitOp in the simulation, based on the interval that you specify and
including the UnitOp parameters that you select.
• Column History: This report provides dynamic column results for a selected
column. The Dynamic Column: Print Options dialog box offers the most
relevant items for dynamic column reporting.
Note: For the Stream History and UnitOp History reports, be sure to record the
streams and UnitOps that you want to study. You can only request these reports for
recorded streams or UnitOps.

Chapter 8
Output and Reports
One of CHEMCAD’s greatest strengths is its capacity to provide detailed,

customized information about equipment, streams, and processes. The program can
display a customizable snapshot of current data for any stream or UnitOp at any
time. You can also create custom reports, spec sheets, and databoxes for process flow
diagrams, and you can view data in the most appropriate chart or report format.
The charts and reports described in this chapter, along with the tools to
customize and format your simulation data, are all accessible from the Home tab,
using commands found in the Results group.
Figure 8-01: The Results group on the Home tab
The Basics: Generating Individual Charts and Reports

CHEMCAD makes it easy to generate a wide range of data charts and reports that
reflect the current state of your process simulation.
Clicking the drop-down arrow for either Charts or Reports brings up a gallery
view, displaying all the available chart or report selections. When a gallery is open,
you can point the mouse to any item to see a pop-up description of that chart or
report. To proceed, simply click the item you want.

Output and Reports
When you make a valid selection, CHEMCAD brings up a dialog box where you
can specify what to include in the requested chart or report. (If you choose a
selection that is not valid—for example, a chart type that is not compatible with your
current thermodynamic settings—you will see a message box explaining the error.)
After you specify the parameters for the chart or report, the results will display.
Charts and reports always display in their own tabs on the main CHEMCAD
workspace. Whenever a chart or report tab is selected, the ribbon displays
commands specific to charts or reports, respectively.
Note that there are also large icons above both the Charts and Reports
commands. When you first launch CHEMCAD, the icons displayed match the first
items in the respective galleries. When you select a different chart or report from a
gallery, you will see that item’s icon display on the command ribbon. If the next
chart or report you want to generate next is the same as your last selection, you can
simply click the icon to choose that item without opening the gallery. This can save
time whenever you find yourself generating the same chart or report repeatedly.
Figure 8-02: Icons above the Charts and Reports drop-down commands: defaults (left) and
examples of “last used” items (right)
The Charts Gallery

CHEMCAD offers a wide variety of charts—reports in graphical format—that you
can view onscreen or print for review. The Charts gallery displays the available
charts in groups according to their type or purpose.
Depending on the type of chart you select, you may need to specify relevant
streams or UnitOps or select other options in a dialog box before the chart can be
generated. Detailed information about chart generation options is available in the
CHEMCAD help system, which you can access by clicking a dialog’s Help button.
The available charts are listed and described below, according to the group
headings displayed in the Charts gallery.
Thermodynamic
CHEMCAD offers several charts that relate specifically to a simulation’s selected
components and thermodynamic options. To access any of these items, click Charts
to view the gallery, then select the appropriate item under the Thermodynamic
heading.

Output and Reports
TPXY
This selection generates vapor-liquid equilibrium curves between any two
components, with an optional third component. You can include TPXY, TXY, activity
coefficient, and fugacity coefficient curves.
Binary LLE
This selection generates liquid-liquid equilibrium curves between any two
components.
Binodal Chart
This selection generates a ternary phase diagram showing the distribution of three
selected components in two liquid phases, including tie lines and plait point.
Residue Curves
This selection generates and plots a graphical display of distillation zones,
azeotropes, and residue curves associated with a user-specified ternary mixture.
Binodal/Residue Curves
This selection creates a plot that combines the curves from a binodal plot and a
residue curve plot. This is useful when working with heterogeneous azeotropic
distillation.
Binary SLE
This selection displays solid-liquid equilibrium curves for binary mixtures.
Stream
CHEMCAD offers several charts that display data for selected streams on a
flowsheet. To access any of these items, click Charts to view the gallery, then select
the appropriate item under the Stream heading.
For any of these charts, you can choose the streams to include by typing in their
ID numbers in the Select Streams dialog; click the streams on the flowsheet to add
them to the stream ID list; or use All Streams, Feed Streams, Product Streams, or
Cut Streams to add groups of streams with a single click.
Stream Properties
This selection plots one selected stream property for any or all streams on the
flowsheet.
Phase Envelopes
This selection plots a phase envelope for a selected stream, highlighting the critical
point of the mixture. This chart can include plots at vapor fractions other than 0
(bubble point curve) and 1 (dew point curve).

Output and Reports
Petroleum Assay
This selection displays a chart of one or more distillation curves for a stream.
UnitOp
CHEMCAD offers several charts that display data for a single UnitOp. To access any
of these items, click Charts to view the gallery, then select the appropriate item
Column Profiles
This selection plots compositions, temperature, and flow profiles for distillation
columns.
Heat Curves
This selection plots heating and cooling curves for a selected heat exchanger.
Composite Curves
This selection plots composite heat curves for the entire flowsheet, as well as
optional heat curves for individual UnitOps.
Plug Flow Reactor Profile

This selection plots the temperature or composition profiles along the axial length of
a kinetic plug flow reactor.
Pipe Profile
This selection plots fluid properties for pipe UnitOps along the axial length of the
pipe. This chart requires that the pipe contain multiple segments.
Controller Convergence
For controllers that have not converged, this chart enables you to diagnose the
controller behavior that is preventing convergence. The chart shows how the
controller error function changes with iteration.
Dynamic
CHEMCAD offers a series of charts for use with dynamic, or non-steady-state,
operations. (For more on dynamic process simulation, see Chapter 7, Building and
Using a Dynamic Simulation).
To access any of these charts, click the Charts gallery, then select the appropriate
item under the Dynamic heading.
Stream History
This chart displays stream data recorded over the course of a dynamic run. Before
requesting this chart, you must first use the Record Streams command to select
streams to include, and then run the dynamic simulation.

Output and Reports
UnitOp History
This chart displays UnitOp data recorded over the course of a dynamic run. Before
requesting this chart, you must first use the Record UnitOps command to select
UnitOps to include, and then run the dynamic simulation.
Column History
This chart displays selected data for a single dynamic run of a column. Note that in
the Dynamic Column Chart Options dialog, if you choose to plot a variable for a
specific stage, that stage must have been recorded during the dynamic run as part of
the column’s specifications.
Vessel Reactor
This chart displays selected data over time for a single dynamic run of a Vessel
Reactor UnitOp. In the Vessel Reactor Chart Options dialog, you can select various
equipment parameters to chart, and choose whether to include reactor composition
over time.
Dynamic Vessel
This chart displays selected data over time for a single dynamic run of a Dynamic
Vessel UnitOp. Composition over time can be displayed or excluded, and you can
single out a specific phase to appear on the chart.
Batch Column
This chart displays selected data over time for a single run of a Batch Distillation
UnitOp. In the Batch Column Chart Options dialog, you can choose to plot all
operation steps or specify a single step to include.
User
If you have customized CHEMCAD using VBA, C++, or other programming
languages, you can save chart data into a text file and use this feature to display that
data as a curve.
To access this feature, click Charts and then select User-specified at the bottom
of the gallery. This brings up a message box that provides instructions on how to
format the text file. Click OK to continue to an Open dialog box, where you can
select the text file you want to use. When you click Open, the curve is plotted and
displayed.
Chart Tab Commands

After you request a chart, CHEMCAD generates the graphic and displays it in a
separate workspace tab. If multiple charts were generated, each chart displays in its
own tab. The simulation tab, all open chart tabs, and all open report tabs can be seen
and selected at the bottom of the main workspace.

Output and Reports
Whenever you are viewing a chart, the top of the CHEMCAD window displays
the Chart tab, beneath the title Charting Tools. On this tab, you will find specialized
commands that control the appearance of the current chart’s data and labels.
The Chart tab commands are described below.
Edit Group
Close All Charts
This command closes the current chart, along with every other chart that is currently
open. To close only the current chart, simply click the x on the chart’s tab at the
bottom of the workspace.
Save
This command enables you to save a chart within the simulation. Saved charts are
listed in the Explorer pane under Saved Charts, where you can re-open them for
later reference. This command is also used to save any changes you may have made
to a re-opened chart.
Save As
This command is much like Save, except that it brings up a Save As dialog that
requires you to provide a name for the chart that you are saving. You can also use it
to make a copy of a re-opened chart under a different name, so that you can change
the new copy’s settings or labels while keeping the original copy.
Export Chart
You can use this command to export the current chart data, either as an Excel .csv
file or as a semicolon-delimited table.
User Series
The User Series feature enables you to add a data point or series of points to an open
chart in a CHEMCAD simulation. This information appears alongside the chart’s
calculated results. This feature is discussed in greater detail later in this chapter.
Chart Settings Group

Title
This field displays the default title of the chart. To change the title that appears
above the chart, type new text here.
Type
This setting determines whether the chart displays both data markers and
connecting lines (the default setting), only lines, or only markers.

Output and Reports
Legend
This setting determines the location of the chart’s legend. The default location is to
the right of the chart; you can also choose to display the legend above or below the
chart, to the left of the chart, or not at all.
Fixed Axis
By default, CHEMCAD charts place the X and Y axis lines at the edges of the display
area. In cases where the range of data spans the positive and negative number space,
you may prefer to see the lines drawn at X = 0 and Y = 0 for easier reference. Clear
this check box to show the labeled axis lines intersecting at the point of origin. Note
that this option is not available for use with ternary charts.
Spline
Check this box to produce a display where data points are connected by smooth,
curved lines instead of straight lines.
Display Tie Lines

Check this box to hide or display the tie lines in a ternary (triangle) chart. These lines
connect the two liquid phases in equilibrium.
X Axis, Y Axis, Secondary Y Axis, and Tertiary Y Axis Groups

These four groups of commands, found on the Charts tab for all XY charts, are
nearly identical. They control the way data appears on each of the axes that can be
displayed in various CHEMCAD charts.
Label
This field displays the default label for the relevant axis. To change the axis label,
type new text here.
Formatting
Use this drop-down set of options to customize the numbers and lines that make up
the relevant axis. The Numerical Display commands (Format Type, Format Digits)
control the way grid numbers display on the axis, and the Axis and Grid commands
(Axis Color, Grid Fade) determine the color and visibility of the axis’ grid lines.
Log Scale
Check this box to switch from linear to logarithmic scale for the relevant axis.
Assigned Series
This control is available for all but the X axis. Click the drop-down control to view
the available data series. Check or clear the box next to a series name to turn that
series on or off for the relevant axis.

Output and Reports
A Axis, B Axis, and C Axis Groups

These command groups, used with ternary charts, resemble the axis groups
described above for XY charts. Each axis has an editable Label field, and the
Formatting drop-down offers settings for Axis Color and Grid Fade.
Window Group
These commands offer a quick way to place all open tabs in view at the same time.
Click Tile Horizontally to arrange items across the width of the workspace, or Tile
Vertically to arrange them next to one another.
Adding Chart Data Manually with the User Series Feature

You can add one or more data points to display on any open chart in a CHEMCAD
simulation. This feature, called User Series, is accessible from the Edit group on the
Chart tab.
Figure 8-03: The User Series command on the Chart tab
When you add a user series, it becomes available for use in all current chart tabs,
as well as in all future charts that you generate for the current simulation.
Adding a New User Series

On the Chart tab, in the Edit group, click the User Series drop-down and select
New. This brings up the Add User Series dialog.
Figure 8-04: The Add User Series dialog

Output and Reports
First type a descriptive name in the Series Name field, then enter the desired
data points in the X and Y columns. (Note that you can paste numerical values here
from the Windows Clipboard; simply right-click in the cell where you want the first
copied value to appear and select Paste. See the full description below for more
detail.)
To save the new user series and return to your chart, click OK.
Displaying a User Series on a Chart

Creating a user series does not automatically place the series on the chart. To plot the
values from a user series on the current chart, click User Series, then choose the
desired series name and select Add to Chart.
Once you have added a user series to a chart, it displays alongside the existing
chart data, and its name and line color appear in the chart legend.
By default, the data points in a user series display on the primary Y axis. If you
prefer, you can choose to display them using the chart’s secondary or tertiary Y axis.
To do this, click the Assigned Series drop-down for the desired Y axis and then click
the user series name.
If you want to hide a user series from view once you have added it to a chart,
click the Assigned Series drop-down in the relevant Y Axis group, then clear the
check box next to the series name. To view the user series on the chart again, simply
return to this drop-down and check the box again.
Editing User Series Values

To review or change the values in a user series, click User Series, then choose the
series name and select View/Edit. This brings up the View/Edit User Series dialog.
In this dialog, you can change or add any values to update the current user
series. After you have made any desired changes, click OK to save the changes.
Note that the series will not update automatically on the chart. To replace the
previous series with the updated version, click the User Series drop-down again,
select the series name, and click Add to Chart.
Importing Values for a User Series

If you already have the desired X and Y values in a spreadsheet or other table
format, you can copy them from that location and then paste them into the Add User
Series dialog from the Windows Clipboard.
To do this, first copy the desired values from their source location using the
program’s Copy command or the [CTRL-C] keyboard shortcut. Then, in the
appropriate CHEMCAD chart, create a new user series as described above. After you
provide a series name, right-click the cell directly below the X column heading and

Output and Reports
select Paste. The values you copied from another source will populate the cells of the
dialog.
Note that if you copy a block of cells that consists of more than two columns,
only the leftmost two columns will be pasted into the Add User Series dialog.
Adding Data Points to a Ternary Chart

For a ternary chart, such as a residue curve map, you can use the User Series feature
to place data points of interest on the chart.
On a tab displaying a ternary chart, when you click User Series and select New,
the Add User Series dialog displays A and B columns, representing the A and B axes
on the chart. To plot a point on the chart, enter values in a single row of this dialog.
Be sure to assign a name, then click OK to return to the chart window.
As with other chart types, the new user series will not appear automatically on
the ternary chart. Click the User Series drop-down, select the series name, and
choose Add to Chart to view the point of interest on the ternary chart.
Deleting a User Series

To delete a user series from a simulation, click User Series, then choose the series
name and select Delete. A message box will appear, asking you to confirm that you
want to delete the series. Click OK to confirm and return to the chart tab.
After you delete a user series, it no longer appears on the User Series drop-down
list, but it does not automatically disappear from the chart. If the deleted series is
displayed on the chart, you can remove it by going to the Y Axis group (or other Y
axis controls, as applicable) and clicking the Assigned Series drop-down. Clear the
check box next to the name of the deleted series to remove it from the chart and the
legend. You can also simply close the chart tab, as the deleted user series will not
appear the next time you generate the chart.
Note: To remove a point of interest that you have added to a ternary chart, first
delete the applicable user series and then close the chart tab. When you return to the
same chart (Home tab, Results group, then click the ternary chart icon above the
Charts drop-down), the point of interest will no longer be displayed.
The Reports Gallery

CHEMCAD can produce a wide array of customizable text reports, which you can
view, save, and print. The Reports gallery displays the available reports in groups
according to their type or purpose.
Depending on the report you select, you may need to specify relevant streams or
UnitOps or select other options in a dialog box before the report can be generated.

Output and Reports
The available reports are listed and described below, according to the group
headings displayed in the Reports gallery.
Stream
You can run stream property reports for any grouping of streams from your
simulation, as well as specialized stream-based reports for particle size distribution
and petroleum assays.
Select
Choose the streams you want to include in the Select Streams dialog box, either by
typing in the stream numbers (one per line) or by clicking on streams in the
flowsheet. Click OK to close the dialog box and display the report.
All
This report displays stream property data for every stream on the flowsheet. No
further input is required after you click All in the Reports gallery.
Feed
This report displays stream property data only for streams issuing from a Feed icon
on the flowsheet. No further input is required after you click Feed in the Reports
gallery.
Product
This report displays stream property data only for streams terminating in a Product
icon on the flowsheet. No further input is required after you click Product in the
Reports gallery.
UnitOp
This report displays property data for all inlet and outlet streams connected to a
specified UnitOp on the flowsheet. If no UnitOp icon is selected when you run the
report, you’ll see the Select UnitOps dialog box; type the UnitOp ID or click the
UnitOp on the flowsheet and then click OK to display the data. If you select a
UnitOp icon before running the report, the data will display without further input.
Note: You can also generate a stream report from the flowsheet. To do this, click the
applicable stream (or [SHIFT]-click to select multiple streams), then right-click to
bring up the stream menu. Select Stream Reports and then choose a property set
from the menu flyout to generate the stream report.
PSD (Particle Size Distribution)

For a particle size distribution report, select PSD from the Reports gallery. In the
Select Streams dialog box, choose one or more streams for which a particle size
distribution exists, then click OK to display the report.

Output and Reports
Petroleum Assay
For a text report on pseudocomponent curves (also known as distillation curves),
select Petroleum Assay from the Reports gallery. Select one or more streams
containing hydrocarbons, then click OK to display the report.
UnitOp
CHEMCAD can also run reports to analyze UnitOp data. The results will display in
either WordPad or Excel, depending on how you have configured CHEMCAD to
handle text reports.
To access any of these items, click Reports to view the report gallery, then select
the appropriate item under the UnitOp heading.
Select
To run a report that covers just the Unit Ops you specify, choose Select from the
Reports gallery. In the Select UnitOps dialog box, specify the UnitOps you want to
include in the report, either by typing in the UnitOp IDs (one per line) or by clicking
on UnitOps in the flowsheet. Click OK to close the dialog box and display the report.
If you select one or more UnitOp icons before running the report, the data will
display without further input.
Batch Results
This report summarizes the results of a batch distillation column simulation at the
end of each operating step.
Spec Sheet
This command exports detailed information about a UnitOp into a preformatted
Excel file. This report is useful for tasks such as soliciting a manufacturing quote for
a piece of equipment.
When you select Spec Sheet from the Reports gallery, the Select UnitOps dialog
appears. You can type in a single UnitOp ID or multiple IDs, click the desired
UnitOp icons on the flowsheet, or click All UnitOps in the dialog to create a spec
sheet for all units on the flowsheet. If you request spec sheets for more than one
UnitOp, the resulting Excel file will include a separate worksheet for each UnitOp’s
data.
For a single UnitOp spec sheet, you can select the UnitOp icon before requesting
the spec sheet, and Excel will open and display the data without further input.
Distillation
CHEMCAD offers several reports that focus on distillation data. To access any of
these items, click Reports to view the report gallery, then select the appropriate item
under the Distillation heading.

Output and Reports
Column Profiles
Generates a report detailing temperature, pressure, and flow rate for a distillation
column
Tray Composition
Creates a report that shows the vapor flow rate, liquid flow rate, and K-value of each
component on each stage of a distillation column
Tray Properties
Reports on currently selected stream properties for each stage of a distillation
column
Mass Transfer
For an SCDS distillation column that uses a mass transfer model, provides mass
transfer coefficients, height of transfer units, and estimated height of theoretical
plates (HETP)
Column Diagnosis
For columns that have not successfully converged, provides recommendations for
changing column settings to achieve convergence
Flowsheet
In addition to reports that focus on particular UnitOps and streams, CHEMCAD
offers text reports that provide information about the simulation as a whole. To
access any of these reports, select the appropriate item from the Reports gallery.
Topology
This report provides a listing of all UnitOps in the flowsheet, as well as all stream
origins and destinations.
Thermodynamics
This report lists all components used in the simulation and provides vital
information about the thermodynamics methods used.
User Component
This report lists the physical properties of all user-added components in the
simulation.
Mass and Energy

In addition to mass and energy balances, this report gives the order in which
UnitOps are calculated, calculation modes used, and information about recycle
loops, cut streams, and convergence.

Output and Reports
Dynamic
This group of reports is used to obtain data about dynamic, or non-steady-state,
processes. Dynamic process simulation is addressed in Chapter 7, Building and Using
a Dynamic Simulation.
Stream History
This report provides stream information recorded over the course of a dynamic run.
Before running this report, you must first use the Record Streams command to select
streams to include, and then run the dynamic simulation.
UnitOp History
This report provides UnitOp information recorded over the course of a dynamic run.
Before running this report, you must first use the Record UnitOps command to
select UnitOps to include, and then run the dynamic simulation.
Column History
This highly customizable report details the data from a single dynamic run of a
column.
UnitOp and Stream Groups

You can create custom groups of streams or UnitOps within a simulation to
streamline your report and chart requests.
For example, if you have a process that involves ten different utility streams, and
you frequently run reports or charts including all these streams, you can set up a
group consisting of just those streams. Then, whenever you want to obtain
composition or property data for those streams, you’re just a few clicks away
anytime the simulation is open.
Similarly, for UnitOp reports or charts, you can create custom UnitOp groups
within a simulation. Much like their stream-based counterparts, UnitOp groups can
save you time and effort when requesting reports or charts; in addition, you can use
these groups when running your simulation, to isolate and run only selected
UnitOps for diagnostic or other reasons.
Note: Because of this other functionality of UnitOp groups, the order in which you
list UnitOp IDs when setting up these groups is important.
Creating a Group
The quickest way to set up any group is to use the Explorer pane on the left side of
the CHEMCAD screen. Follow these steps to create a stream or UnitOp group:
1. In the Explorer pane, find the top-level item called Groups. Click the triangle
next to Groups to expand this item.

Output and Reports
Figure 8-05: Expanding the Groups item in the Explorer pane
2. Now click either the Streams item or the UnitOp item under Groups, to
bring up the New Group dialog. Replace the default name (such as Group 1)
with a descriptive name for your group, then click OK.
Figure 8-06: Naming a new stream group
3. In the next dialog box, select the streams or UnitOps for this group, either by
typing in their flowsheet ID numbers (one per line) or by clicking on objects
in the flowsheet. Click OK to close the dialog box.
UnitOp and Stream Group Commands

As soon as you finish creating the group, its name appears under UnitOps or
Streams in the Groups area of the Explorer pane. From here, you can right-click the
group name and select any of the following:
• View/Edit: Open a dialog box where you can add or delete stream or UnitOp
numbers to include in the group.
• Select Group/Select Streams: Highlight the group’s UnitOps or streams on the
flowsheet.
• Rename: Open a dialog box where you can type a new name for the group.

Output and Reports
• Copy: Open a dialog box where you can type a new group name to make an
exact copy of the group. After you click OK, you can then edit the new copy of
the group to fit your needs.
• Delete: Remove this group from the simulation. If you’re sure about deleting the
group, click Yes in the dialog box that appears.
The following specialized items appear on the right-click menu only for UnitOp
groups:
• Run: Run the simulation only for those UnitOps included in this group.
• View: Display a summary report of the UnitOps included in this group.
• Specifications: Bring up the UnitOp specification dialog boxes for each item in
the UnitOp group, starting with the first UnitOp listed.
The following specialized items appear on the right-click menu only for stream
groups:
• Composition: Run a stream composition report for the streams in the group,
using the Stream Composition property set.
• Properties: Run a stream properties report for the streams in the group, using the
currently active Report property set.
Note: The commands to view, edit, select, rename, copy, and delete stream and
UnitOp groups are also offered in the command ribbon, on the Specification tab.
Click the Stream Groups drop-down in the Streams group, or click the UnitOp
Groups drop-down in the UnitOps group, to see a list of existing groups. Hover
over a group name to see the available commands. The same areas of the command
ribbon also offer the Add Stream Group and Add UnitOp Group options.
Choosing Groups in the Select Streams and Select UnitOp Dialogs

Once you have set up stream or UnitOp groups, you can save time in the Select
Streams and Select UnitOp dialogs when you request a chart or report. When one of
these dialogs displays, the relevant group names are listed in the lower portion of
the dialog, under the Groups heading.
Selecting a custom group is as easy as choosing a built-in category such as Feed
Streams or All UnitOps—with a single click, you select the group, close the dialog,
and generate the report or chart.
Report Viewer Setup

By default, individual text reports are sent to CHEMCAD’s internal report viewer,
which displays report data in a separate tab within the program. If you prefer, you
can instead display report data in one of the following formats:
• Microsoft Excel
Output and Reports
• Microsoft Word
• Microsoft WordPad
• CSV format
To change your report viewer option, go to the Results group on the Home tab
and choose an item from the Report Viewer drop-down list.
Note: You can also determine the location of the date/time stamp that appears on
your reports, and if needed, specify a path to your copy of WordPad. Start by
clicking the File tab and then selecting Preferences. In the Preferences dialog, click
Report Viewer. In the Report Viewer preferences, you can specify a path to
WordPad if necessary, and choose either Footer or Header as the date/time stamp
location for your reports.
Printing CHEMCAD Reports and Charts

You can print any CHEMCAD report or chart from within the program that displays
the data.
For charts and reports displayed in workspace tabs, you can print directly from
CHEMCAD. With the chart or report tab selected, click the File tab and then choose
Print. The preview of your chart or report shows how it will look on the printed
page; if you prefer to change the paper direction, you can select either Portrait
Orientation or Landscape Orientation in the Settings area. Click Print when the
data is displayed the way you want it.
For reports displayed in programs outside of CHEMCAD, the specific printing
options differ somewhat from one program to another. Bring up the main Print
dialog box in Word, WordPad, or Excel by selecting File, then Print. Each of these
programs also offers a Print button on the command ribbon.
Consolidated Reports and the CHEMCAD Report Writer

You can run any combination of the text-based reports described above as a single
operation by using CHEMCAD’s Consolidated Reports feature.
Start by opening the Reports gallery. Then click Report Writer at the bottom of
the gallery and select Consolidated from the fly-out menu to the right of the gallery.
This brings up the Report Writer dialog box.

Output and Reports
Figure 8-07: The CHEMCAD Report Writer
From here, you can click Generate to create a default consolidated report that
includes topology, convergence, mass and energy balances, and the other reports
listed in the dialog box’s left column. If this report is adequate to your needs, simply
click Return to CHEMCAD after generating the consolidated report, to close the
Report Writer dialog box.
If you want something other than the default consolidated report, you can also
use the Report Writer to customize which individual reports to include, what order
to put them in, which flowsheet elements to include, and much more. You can fine-
tune your report settings without closing this dialog box, and then save your report
configuration with a new name so that you can run it again in the future.
Choosing and Ordering Report Sections

To customize your consolidated report, first decide which report sections you want
to include. The Current Report Sections area (on the left side of the dialog) lists
items in the order they will appear when you run the consolidated report.
If your preferred list of report sections looks largely like the default list, you can
begin with that list and make some changes; if not, you can start with a blank slate
and build your consolidated report one section at a time.
You can do any of the following to alter the existing section list:
• Add a section by double-clicking any item in the Add New Report Section
area of the Format tab. The new item appears at the end of the report list.
• Remove a section by selecting it in the Current Report Sections list and then
clicking Delete.

Output and Reports
• Move a section to a different position within the Consolidated Report by

selecting it in the Current Report Sections list and then clicking the Up or
Down button as needed.
If you prefer to build the section list yourself, you should access the Report
Writer by selecting Report Writer and then New from the bottom of the Reports
gallery. This brings up the Report Writer screen with a blank left column, ready for
you to add just the report sections that you want in whatever order you choose.
Selecting Flowsheet Elements

To select flowsheet elements for inclusion in a consolidated report, click the Select
Streams & UnitOps tab within the Report Writer. This tab, like the Format tab, is
visible only when Consolidated Report (or the report name) is selected in the left
column of the Report Writer screen.
Initially, the Select Streams and Select UnitOps check boxes on this tab are
cleared, and the All Streams and All UnitOps check boxes are checked and
disabled.
To exclude streams or UnitOps from your report, first check the appropriate box
at the top of the tab; this enables the other options. You can click Select From
Flowsheet to select streams or UnitOps using your mouse, or clear the All Streams
or All UnitOps box to access options for selecting flowsheet items by types or user-
created groups.
Formatting Report Sections

Certain report sections that you can include in a consolidated report have formatting
options that you can change before running the report. These options include:
• For UnitOps, a section-specific UnitOps selection tab and the option to limit
the number of columns for Excel report output
• For Stream Properties, a section-specific stream selection tab and the option
to change the default list of stream properties to include in the report
• For Stream Composition, a section-specific stream selection tab, the option to
change the default flow options, and alternative settings for composition data
format and precision
• For Particle Size Distribution, a section-specific stream selection tab
• For Tray Profile, a section-specific UnitOp selection tab and an option to
change the default flow units
• For Heat Curves, a section-specific UnitOp selection tab and the option to
choose a cutting method and number of cut points

Output and Reports
Naming the Report and Choosing a Destination

When you finish customizing a consolidated report—particularly if you’ve done a
significant amount of customization, or if you expect to run the same report
parameters again—you should consider saving the report for future use.
To do this, first give the report a distinctive name using the Report Name field.
This field is visible in the right portion of the Report Writer dialog box when you
click the top-level item under Current Report Sections.
Note that Consolidated Report is the default report name; when you type a new
name as shown below, both the top-level item on the left and the title over the right
portion of the dialog box change to reflect the report name.
Figure 8-08: Typing a new name into the Report Name field
Once you have named the report, you can click Save to save the report locally
(that is, only for this simulation), or click Save As to save the report under My
Simulations\My Reports\Global Reports. Saving in the Global Reports directory
makes the report available to any simulation you may open in the future.
To generate a report that you have saved locally, return to the Report Writer fly-
out menu at the bottom of the Reports gallery. Select Simulation > [Report Name] >
Generate Report. Other options here are Edit to open the report in the Report
Writer, Export to copy it to a global location, or Delete to remove it from the menu.
Figure 8-09: Generating a consolidated report that has been saved locally
Similarly, to generate a report that you’ve saved globally, return to the Report
Writer fly-out menu and select Global > [Report Name] > Generate Report. As with
local reports, you can use this menu to edit, export, or delete a global consolidated
report.
Output and Reports
Selecting a Report Viewer for Consolidated Reports

For Report Writer consolidated reports, you can choose from the same list of
programs used for other CHEMCAD reports. To select a program to display and
print this type of report, click the Reports drop-down (Home ribbon, Results group),
and at the bottom of the gallery select Report Writer and then Format. Make your
selection in the Destination field and then continue customizing your report; when
you finish and click Generate, the report will display in the program you selected.
Property Sets
CHEMCAD calculates and stores a large number of data points about the process
streams in your simulations. Some of these items will be of great interest to you,
while others may be useful only in rare situations. A customization feature called
property sets enables you to choose exactly what information to display about your
process streams in the various types of reports.
A property set is a collection of physical data to display about a stream (or a
group of streams). It could include very few items—for example, only temperature
and pressure—or it could show in-depth details about the stream and all of its
components. For every type of text report in CHEMCAD, you can choose a property
set that best fits your needs.
Built-in Property Sets

When you first install CHEMCAD, three property sets are available for your use:
Quickview, Stream Composition, and Stream Property.
The Quickview and Stream Composition property sets are essentially the same;
they produce data views that are informative, but brief. This view is ideally suited
for CHEMCAD’s Quickview feature, which displays a pop-up window when the
mouse pointer hovers over any process stream, and for stream reports displaying
important properties of multiple streams. The Stream Property set is more
comprehensive, incorporating details about liquid and vapor phases of the stream.
User-created Property Sets

You can create your own property sets, either from the ground up or by copying and
editing an existing set. Doing this enables you to leave the built-in property sets as
they are, and apply your custom sets as appropriate for certain simulations or
situations.
Different Sets for Different Purposes

By default, the built-in property sets are linked to the types of reports for which they
were designed. They are intended to serve specific purposes:
• The Quickview property set is designed for use with the Quickview pop-up
tooltips that appear when you hover the mouse over a stream.

Output and Reports
• The Stream Composition property set is meant for generating stream

reports. By default, this property set displays basic stream properties and
stream compositions.
• The Stream Property property set is meant for generating stream reports. By
default, this property set displays full liquid and vapor phase properties, but
it does not display stream compositions.
You can set a default property set for use with most stream reports, using the
Property Set drop-down list (Home tab, Results group). This list initially offers the
three built-in property sets, but it will also include any custom property sets that you
create.
Figure 8-10: Changing the selection in the Property Set drop-down
The Property Set Preferences Dialog

The dialog box where you can view, edit, and save information for property sets is
called Property Set Preferences. Various versions of this dialog can be accessed from
multiple locations in the program, but the central functions of selecting properties
and managing sets are the same in all versions.
Figure 8-11: The Property Set Preferences dialog box

Output and Reports
Active Set Designations

The left column of this dialog lists the available stream property sets, including any
that you may have created. At any given time, one of these property sets will be
designated as the active tooltip set, and one will be designated as the active report
set. As shown in the figure above, the names of the active sets are marked with
(Tooltip) and (Report) for easy identification.
Note: A single property set can be assigned to both of these designations, if desired.
The active tooltip set will determine the contents of the stream tooltips that
appear any time you hover the mouse over a stream. The Quickview property set is
assigned as the tooltip set by default.
The active report property set will be used to determine which stream properties
are included in standard stream reports. The Stream Property set is the active report
set by default.
To change the active tooltip or active report designation, select the property set
name and then click either Set Active Tooltip or Set Active Report in the area below
the list of sets. When you do this, the (Tooltip) or (Report) designation will switch to
the property set that you had selected.
Editing a Property Set

In the Properties tab at right is a list of stream property categories; click the plus sign
next to any category to expand its list of properties. A property set can include any
combination of the items in these property lists, which will display in the order you
specify.
If you want to change the properties included in a property set, or re-order the
properties, first click the desired set name in the left-hand column. You can now add
or remove check marks for properties as appropriate, to include or exclude those
properties.
To change the order of items in the property list, use the Up and Down buttons
at the bottom of the right-hand column. Simply select any first- or second-level item
on the Properties tab and click either Up or Down to move that item to a new place
in the list of properties. All selected properties will display in reports according to
the order you choose here.
Clicking OK saves all changes that you have made to property sets since opening
the Property Set Preferences dialog.
Creating a New Property Set

To start a new property set and add all selections yourself, click the Add button. This
creates a completely empty property set, with the name New Set. On the Properties

Output and Reports
tab, in the Name field, type a meaningful name and then click into the properties list.
The new set’s name is now listed in the left-hand column.
To add properties to your new set, start by expanding the various first-level
options such as Overall, Vapor, and Liquid. Simply click the plus sign next to an item
to expand it and view the second-level options.
Figure 8-12: Expanding a first-level item to view a list of properties
Note that when you check the box by a first-level item, you select all the items in
that category. Similarly, clearing a first-level box removes all its second-level items
from the property set. A solid check box indicates that some, but not all, second-level
items are currently checked.
Figure 8-13: Property categories with no options selected (left), all options selected, and mixed
selections
As you saw with editing a built-in property set, you can use the Up and Down
buttons to move properties into the desired order. When you have finished, click OK
to save your changes.
Copying an Existing Property Set

To add a custom property set that uses an existing set as a starting point, select the
desired set in the left column and then click Copy. The new set will have the same
name as the set you copied, with the designation (Copy) at the end.
In the Name field, give your copied set a unique descriptive name, and then
make any needed changes to the property selections. Use Up and Down to put the
selected properties into the desired order, then click OK to save your changes.

Output and Reports
Format Tab Options

The Property Set Preferences dialog has a second tab called Format. The options on
this tab affect the way stream data is displayed in reports, Quickview windows, and
stream databoxes for the selected property set.
Check the Display streams by phase box to display separate columns of data for
vapor, liquid, and solid phases. When not displaying data by phase, you can type a
numeric entry in the Max. number of streams per row field (default value is 4), to
limit the width of the report display. When a report includes more streams than are
allowed on a single data row, the remaining stream data will be displayed in
additional rows below the first.
The Ignore max. streams per row setting check boxes allow you to customize the
display of stream data. By default, these boxes are checked so that Excel reports and
stream databoxes will display data for all selected streams in a single row. You can
clear the check marks to apply your maximum streams per row setting to these types
of reports.
Resetting Built-in Property Sets

For the three built-in property sets, a reset option is available. If you should ever
want to revert one of these sets to its original configuration, simply select the set and
then click Reset. This option is not applicable for custom property sets.
Deleting a User-added Property Set

You can remove a user-added property set that you no longer need. First, make sure
that no reporting function is currently using the set in question. Then open any
version of the Property Set Preferences dialog, select the set name in the left column,
and click Delete. The selected property set will disappear from the list. Be sure to
click OK to save your property set updates.
Using the Property Set Library

A user-created property set remains with the simulation in which it was created,
even when that simulation is shared with another user on a different installation of
CHEMCAD. If you want a property set that you’ve created to be available for other
simulations on your CHEMCAD installation, you can add it to your property set
library. This repository enables you to share user-added property sets with any
simulation.
The property set library is accessed from the Property Set Preferences dialog.
Click the Manage Set Library button to bring up the Property Set Library dialog.

Output and Reports
Figure 8-14: The Property Set Library dialog, showing built-in and custom property sets
The left side of this dialog lists local property sets—that is, all property sets that
are available in the current simulation. This includes the three built-in property sets
(Quickview, Stream Composition, and Stream Property), plus any sets you have
created in the current simulation.
If you want to make a custom property set available in the future for simulations
that you open on this installation of CHEMCAD, add the set to the Library Sets list
on the right.
To do this, select the desired set in the Local Simulation Sets list on the left side of
the screen, then click the right arrow between the two lists. The selected set will now
appear under Library Sets, with the designation (Copy) at the end of the set name.
Figure 8-15: Before and after copying a property set to the Library Sets list
It’s recommended that you give the library copy of the property set a unique
name, to avoid confusion. When you have finished, click OK to return to Property
Set Preferences, and OK again to return to the CHEMCAD workspace.

Output and Reports
Note: Changes to the Library Sets list will be saved after you click OK, even if
you then close the simulation without saving it. You must save the simulation
file, however, to keep any changes you have made to the Local Simulation Sets
list.
The Library Sets list works as a global repository for a given CHEMCAD
installation. Once a property set is designated as a library set, it is available to use in
any new or existing simulation.
• When you create a new simulation, all library sets will automatically appear in
the local list of stream property sets.
• For an existing simulation, open the Property Set Library dialog box, select the
desired property set in the right column, and click the left arrow to copy it to the
left column.
Sharing Property Sets with Other CHEMCAD Users

The Property Set Library feature enables you to share property sets with other users,
or in other installations of CHEMCAD that you use.
After creating a property set, send a copy of a simulation that contains the set to
another user (via e-mail or a network share, for example). When the simulation is
opened on that user’s CHEMCAD installation, the property set will be listed in the
Local Simulation Sets list.
Simply copy the property set to the Library Sets list for that copy of CHEMCAD,
making sure to save the change by clicking OK in both property set dialogs. From
that point onward, the shared property set is available to existing simulations via the
Property Set Library, and to all new simulations automatically.
Creating Process Flow Diagrams

CHEMCAD provides easy-to-use tools for creating printed process flow diagrams.
You can add various types of databoxes to accompany your flowsheet, and then
selectively view and print groups of items, including databoxes.
Adding Flowsheet Databoxes

CHEMCAD offers four types of databoxes that display on the flowsheet and appear
on printed diagrams:
• Stream Box: Lists the streams that you select in a single table, along with the
stream properties that you choose to include
• UnitOp Box: Generates a separate databox for each selected UnitOp
• TP Box: Generates separate summary databoxes for selected streams
• Excel Range: References a range of cells from an Excel worksheet

Output and Reports
The commands to insert these items are located on the Drawing tab, in the Insert
group. For each kind of databox, you will need to make specifications to determine
which data is included and how it is displayed.
Stream Boxes
To create a stream databox, start by clicking the Drawing tab. In the Insert group,
click Stream Box. In the Select Streams dialog, you can choose All Streams, Feed
Streams, Product Streams, or Cut Streams, or you can list the specific stream IDs to
include in the stream box and click OK to continue.
The Select a Property Set dialog box displays next. The property set you choose
here (along with any changes you make to that property set) determines which
properties are included in the resulting stream databox.
Figure 8-16: The Select a Property Set dialog box
In this standard property selection dialog, you can add, copy, or edit a property
set, or simply select an existing set from the list at left. When you click OK, the
stream databox with the selected streams and properties displays on the flowsheet.
Once you have created a stream databox, you can move, stretch, or resize it using
your mouse. You can also edit the contents of the databox by right-clicking the box
and selecting Edit Databox.

Output and Reports
Figure 8-17: Using the Edit Databox command to change stream box contents
This brings up a property selection dialog much like the one you used to create
the databox, with the title Select New Set or Edit Current Databox Set. Simply add or
delete properties here as appropriate, then click OK to return to the flowsheet and
see your stream databox updated.
UnitOp Boxes
To create a UnitOp databox, click the Drawing tab, then in the Insert group, click
UnitOp Box. Then either type UnitOp IDs in the Select UnitOps dialog box or click
the desired UnitOp symbols on the flowsheet. To include every UnitOp on the
flowsheet, click All UnitOps in the lower portion of the dialog, or click anywhere in
the workspace and then press [CTRL-A].
When you complete your selections and click OK, the UnitOp databox appears
on the flowsheet.
TP Boxes
CHEMCAD can create databoxes called TP boxes that display any combination of
temperature, pressure, and flow rate for all streams or selected streams on a
flowsheet.
To add TP databoxes, click the Drawing tab, then in the Insert group, click TP
Box. In the TP Box Settings dialog box, first select an option at the top, to determine
whether to add TP boxes for all streams or only for the streams you select.
In the Display column, select items from the drop-down list in each field to
determine which stream properties to display and in what order. Use No selection
as appropriate if you want to display fewer than four properties.
In the Number format column, make a selection in each field to determine how
numbers will display in the TP boxes. In the Digits column, type the number of

Output and Reports
digits to display after the decimal point. You can also choose whether to display
stream IDs (enabled by default) and engineering units.
The Preview box displays a dynamic sample of how the items you’ve selected
will appear in the TP boxes. Note that the preview area does not reflect any changes
you may have made to your default font size or style.
When you finish making your selections in the TP Box Settings dialog box, click
OK. If you’ve chosen to make TP boxes for all streams, the TP boxes will appear on
the flowsheet right away. If you’ve opted to select the streams from the flowsheet,
you’ll see a Select Streams dialog box; type the stream numbers (one per line) or click
on the stream lines in the flowsheet to select streams, then click OK to create the TP
boxes.
Figure 8-18: TP boxes added to a simple flowsheet
Excel Range Boxes

An Excel range box displays dynamic data from a specified cell range in a specified
Excel worksheet. To create an Excel range box, follow these steps:
1. Click the Drawing tab, then in the Insert group, click Excel Range. This
brings up the Excel Databox Settings dialog box.
2. Click Browse to navigate to the folder where the Excel workbook resides,
then highlight the name of the workbook you want and click Open.
3. In the Worksheet name field, type the name of the relevant worksheet within
the workbook that you’ve indicated.
4. In the Cell range to display in CHEMCAD area of the dialog box, specify the
starting and ending column and row coordinates that you want to reference
within the selected worksheet.

Output and Reports
An Excel range box is a dynamic link between CHEMCAD and the Excel
worksheet. As data is updated and saved in the selected cell range, the range box can
automatically update to reflect those changes. To view the most up-to-date data in
your Excel range boxes at any time, click the View tab and then select Data Boxes in
the Refresh group.
Using Title Blocks

If your printed process flow diagram requires a title block, you can add one to your
simulation, customize its text, and add a logo or other image.
Adding a Title Block

To place a title block on your flowsheet, open the simulation file and click the
Drawing tab. In the Insert group, click Title Block. This brings up the Select Title
Block dialog box, where you can choose any file with the extension .tbd. Your
CHEMCAD installation includes several .tbd files, which you can copy and change
to create your own reusable custom title blocks.
Double-click the .tbd file you want to use, or select it and then click OK. The
selected title block now appears on the flowsheet.
Figure 8-19: Newly added title block
Click and drag the title block to move it to the desired location on the workspace.
Changing Title Block Text

CHEMCAD’s built-in title blocks contain text “placeholders,” where the phrase
{Enter Text} stands in for the title block information. The labels provided (such as
Project Name and Revised by) are suggestions, which can also be changed to fit
your specific needs.
To enter your own information, first double-click an existing section of text to
highlight it. Then simply start typing to replace the entire section of text, or click and
drag to select only the portion of the text that you want to replace.

Output and Reports
Figure 8-20: Selecting a portion of the text to edit
Adding an Image to a Title Block

To insert a logo or other image in your title block, click the Drawing tab, then click
Image in the Insert group. This brings up an Open dialog, where you can navigate to
the directory where your image file is stored. When you locate the file, double-click
it, or select it and then click Open.
This returns you to the workspace, with the newly imported image highlighted.
You can now drag the image onto an open area on the title block, and use the green
sizing handles on any corner to resize the image as needed.
Note: Be careful to use only the corner handles when resizing an image. Using the
handles along the sides of the box will distort the image, whereas using the corners
will preserve the image’s original shape as you scale it to a larger or smaller size.
Figure 8-21: Resizing an imported image
You can group the image and the title block together so that they will behave as a
single unit. To do this, first click the image, then hold down [SHIFT] as you click
anywhere on the title block. Then with both items selected, click the Arrange drop-
down on the Drawing toolbar and select Group.
Now when you drag the title block to a different location, the image will move
along with it. If you ever want to remove or replace the image, you can select the title
block and then use the same method with the Ungroup command. Once the items
are ungrouped, you can select the image independently from the title block and
delete it.
Creating a Custom Title Block

After you have customized the content of a title block with your own field labels and
image, you may want to save time by making this title block available for other
flowsheets. To do this, use the Title Block Designer tool.

Output and Reports
If you already have a custom title block, start by selecting it on the flowsheet.
Right-click and select Copy from the pop-up menu. Then go to the Tools tab and
click Title Block Designer in the Flowsheet group.
In the Select Title Block dialog, choose the .tbd file that you used to start your
customized title block, or any of the other .tbd options, and click Open. This brings
up a new tab on the CHEMCAD workspace, called Title Block 1. The title block you
chose is displayed in its own workspace tab. At the top of the screen, a special Title
Block Designer tab now displays, offering drawing objects and other items specific
to customizing a title block.
If you were starting a new customized title block, you could begin changing the
text and adding an image, as discussed before. But if you have copied in a title block
with your custom content, you can simply right-click in the workspace and select
Paste. This places your customized title block on the tab; you can now select and
delete the title block with the placeholder text.
You will probably want to delete some of the specific text that you copied in with
the title block, such as a date, title, or drawing number. You could choose to add
your own placeholder text, for example to suggest a standard date format, or you
may simply leave a character such as X to provide a place for users to begin typing.
To make your title block available for future use, you must save it as a .tbd file.
In the Title Block Designer tab’s Workspace group, click Save As, and then provide
a unique name. When you click Save, the workspace tab will display your new title
block name.
Close the tab to return to the main CHEMCAD workspace and the open
simulation. To test your new custom title block, click the Drawing tab, then in the
Insert group, click Title Block. Choose your new .tbd file and click Open. The
custom title block will appear on the workspace.
Using the Layers Feature for Selective Viewing and Printing

A layer is a group of objects in a simulation file—any combination of databoxes,
drawn shapes, text labels, streams, and UnitOps—that you can view or hide with a
single click. You can create one or more layers, define which objects belong to each
layer, and then toggle any layer either on (visible) or off (hidden). The commands for
layers are available both on the command ribbon and in the Explorer pane’s
Simulation tab.
Note: Turning off a layer only hides its assigned flowsheet objects from view. Having
a layer hidden does not in any way affect the way the simulation runs, nor does it
change any stream or UnitOp properties.

Output and Reports
Finding the Layer Commands

On the ribbon, the Layers command is located on the View tab, in the Flowsheet
group. When you click this command, a drop-down menu displays the layer
commands that are currently available. Before you have created any layers, the only
available command is New Layer.
Figure 8-22: Clicking the Layers drop-down on the View tab
The Explorer pane also includes a top-level item called Layers, which lists any
layers that you have created in the current simulation. On this list, you can see at a
glance which layers are currently visible ( ) and which are hidden ( ).
Figure 8-23: The Layers entry on the Explorer pane, listing visible and hidden layers
Creating a New Layer

Before you can assign objects to a layer, you must first create a new layer to use. You
can do this in either of two ways:
• On the View tab, click Layers and then select New Layer.
• On the Explorer pane, right-click the Layers item and select New.
In the New Layer dialog, type a descriptive name for the new layer and then
click OK.
The new layer name now displays both on the Explorer pane and in the Layers
drop-down menu. New layers are visible by default.
Note: To change the name of a layer you have created, either select it in the Layers
drop-down menu or right-click it in the Explorer pane list, then choose Rename. In
the New Layer dialog, type the new name and click OK.

Output and Reports
Assigning Objects to a Layer

As soon as you have a layer, you can assign objects to it. Start by clicking an object to
highlight it; you’ll see the small green boxes that define its outer edges.
With the object selected, you can assign it to a layer using either of two methods:
• On the View tab, click Layers, then select the desired layer from the drop-down
list and click Add Selected.
• In the Explorer pane, right-click the name of the desired layer and choose Add
Selected.
To save time, you can add multiple objects to a layer at once. Just hold down the
[SHIFT] key as you click each object in turn, then use the Add Selected command as
you did for a single object.
Hiding and Viewing Layers

As soon as you have added at least one object to a layer, you can test the layer by
hiding it and watching what happens. You can use either of these methods to hide or
view a layer:
list and click Show/Hide.
• In the Explorer pane, simply click the layer name.
Each time you open a simulation file, CHEMCAD displays or hides its layers
according to the way they were set the last time you saved the simulation. The status
of all layers can be seen in the Explorer pane (the eye icon indicates a visible layer,
while the eye with a slash indicates a hidden one), or in the drop-down menu when
you click the Layers command (a check mark on the list indicates a visible layer).
Removing an Object from a Layer

If you no longer want a specific object or group of objects to be assigned to a given
layer, first ensure that the layer in question is visible. Then select the relevant objects
and do either of the following:
list and click Remove Selected.
• In the Explorer pane, right-click the name of the desired layer and choose
Remove Selected.
Now when you hide the layer, the object or objects you removed should remain
in view.
If you want to ensure that an object is not assigned to any layer, click to select the
object and then do either of the following:
• On the View tab, click Layers, then select Remove Selected.

Output and Reports
• In the Explorer pane, right-click the top-level Layers item and choose Remove
Selected from All.
Deleting a Layer
To remove a layer from the simulation, do either of the following:
list and click Delete.
• In the Explorer pane, right-click the name of the desired layer and choose Delete.
When you delete a layer, it disappears from the Explorer pane and the drop-
down layer list. If the deleted layer had been hidden, the objects assigned to it now
reappear.
Printing a Process Flow Diagram

When you use the Print command on the main CHEMCAD screen, the result is a
verbatim reproduction of your visible workspace.
If you’re zoomed close in to one portion of your flowsheet when you print, you’ll
get a close-up printout that does not include the rest of the flowsheet. If you’ve
hidden all your stream and UnitOp IDs to keep them out of your way while you fix a
problem, those items will not appear on the printout.
For this reason, the first thing you should do when you’re ready to print a
process flow diagram is to decide what needs to be included on the printout. If you
need the entire flowsheet to appear on the printed diagram, click the View tab, then
in the Zoom group, click Zoom to Fit. (You can zoom manually if you prefer.) You
may want to hide or unpin one or more panes as well, to give yourself more
workspace while you prepare to print.
Next, consider whether your process flow diagram should display UnitOp or
stream databoxes, text notes, or other items in addition to the flowsheet itself. If you
have already created the needed items, make sure that they are placed where you
want them. If you have items that you do not want to include in the print-out, you
can add them to a layer and hide that layer from view while you print.
When all the items you want to print are in place, check once more to ensure that
everything falls within the currently displayed CHEMCAD workspace. Then click
the File tab and select Print. This brings up the Print dialog box, which displays a
preview of how the flowsheet will look on paper. You can select printing options
here, or simply click OK to print the process flow diagram.

Chapter 9
Customizing CHEMCAD
As you become more familiar with the way that CHEMCAD works and the various
options and tools that are available, you may want to make your own additions—
either for specialized items or for those you use frequently. You can customize
CHEMCAD in several ways that save you time by streamlining and simplifying
your workflow. These include:
• Creating and using stream and UnitOp templates
• Adding custom components to CHEMCAD’s component database
• Defining custom thermophysical rules
• Customizing UnitOp palettes and color schemes
• Making your own UnitOp symbols to add to existing or custom palettes
• Building custom UnitOps
• Creating custom dialog boxes for UnitOp settings
• Customizing costing calculations
This chapter discusses all these types of customization, starting with the simplest
procedures and then moving on to more complex customizations that require some
programming experience.
Flowsheet Templates
One of the most effective ways to save time when creating CHEMCAD simulations
is to make use of stream and UnitOp templates. A template is simply a set of
characteristics, which you assign a name and save for later use. When you set up
stream or UnitOp specifications that you know you’ll need to recreate in the future,

Customizing CHEMCAD
you can create a template of that stream or UnitOp. You can then duplicate that item
within the same simulation—or in any other simulation—with just a few mouse
clicks.
Creating a Template
To create a stream template, first create the stream you want to clone and give it all
the characteristics you want to include in the template.
Then find this stream on the Explorer pane’s Simulation tab. Expand the
Flowsheet item, then expand the Streams item, and finally double-click the
applicable stream ID. This brings up an item called Save. Click the word Save to
display the Enter Template Name dialog box, then type a name for your new stream
template and click OK. The new template name is now listed beneath the Save item.
To create a UnitOp template, select the appropriate UnitOp ID in the Explorer
pane, and then follow the same procedure used to create a stream template.
Viewing a Template’s Properties

To see what specifications an existing template includes, look it up in the Explorer
pane.
First expand the Templates item at the bottom of the Explorer pane list. For a
UnitOp template, expand the UnitOps item, then expand the name of the relevant
UnitOp type. For example, if you’re looking up a template that you created for a
type of pump that you frequently use, expand the Pump item in the Explorer pane.
Use the same procedure to look up a stream template, except that these templates
are listed all together, not grouped according to type.
When you find the template you want, simply click the template name to view
its stream or UnitOp specifications.
Applying a Template
To apply a stream template, first expand the main Flowsheet item for the stream to
be affected, either by clicking the triangle icon to its left or by double-clicking the
stream name.
When the stream item is expanded, you’ll see the Save item below it, followed by
the names of all the stream templates that you have created. Click the name of the
template you want to apply, then choose OK to confirm that you want to apply this
stream template.
Use the same procedure to apply a UnitOp template. Select the UnitOp to be
affected and then expand it in the Explorer pane to apply the desired template. Bear
in mind that for a given UnitOp, only templates for the relevant UnitOp type will be
listed.

Customizing CHEMCAD
Renaming or Deleting a Template

To rename a template, simply find it under Templates in the Explorer pane, right-
click the template name, and select Rename. Type the new name and click OK. This
changes the template name throughout the Explorer hierarchy.
The procedure for deleting a template is similar to renaming a template. Again,
find the template you want under Templates, right-click its name, and select Delete.
Click OK to confirm that you want to delete this template. When you do this, the
template name disappears from the Explorer, but streams or UnitOps that were
specified using the template are not affected in any way.
Note: Any stream or UnitOp template that you create will be available for use with
all other simulations on the same installation of CHEMCAD, until and unless you
delete the template.
Creating Custom Components

The CHEMCAD component database places detailed information about thousands
of chemicals at your fingertips. If for any reason you find that you need to use a
chemical component that does not match any item currently in the CHEMCAD
database, you can create your own component for use with your simulations.
You can create a single component, define a range of pseudocomponents, or
import a component’s physical properties from an external source. These procedures
have similar aims, but differ significantly from one another.
Adding a Single Component

Creating a pure component in the CHEMCAD component database is a two-part
task. You must first create the component and then regress data into the component.
Creating the Component

To create a new custom component, you can use any of five different estimation
methods:
• Create a hydrocarbon pseudocomponent. This is treated like a pure
component in that certain aspects of how it behaves or reacts are known.
• Use the Joback/Lydersen method. With this method you indicate basic
characteristics, and select molecular groups (known as Joback groups, called
Group Assignments in CHEMCAD) from a list, to indicate how many of each
molecular group are present in the component.
• Use the UNIFAC method. This method is similar to Joback/Lydersen, except
that the group list is more specialized toward organic components.
• Create a combustion solid. This method is used to simulate solid
components for which an elemental analysis and heating value are known,
e.g., coal.

Customizing CHEMCAD
• Create an electrolyte component. This method creates a component that you

can subsequently use in an electrolyte simulation.
The procedure for creating a pure component is as follows:
1. Click the Component Database tab, then in the User Components group,
click New. This brings up the New Component dialog box.
Figure 9-01: The New Component dialog box
2. Give the new component a descriptive name; it is strongly recommended that

you make this name unique. All other characteristics here are optional, except
for normal boiling point, which is required for the pseudocomponent
method.
3. Select a Correlation option to indicate which of the above methods you will
use, and click OK to continue.
4. The dialog box that appears next depends on the correlation that you
selected:
• Pseudocomponent brings up the Hydrocarbon Correlation dialog box.
• Group contribution – Joback brings up the Group Assignments dialog box.
• Group contribution – UNIFAC brings up the New Component UNIFAC
Groups dialog box.
• Combustion solid brings up the Combustion Solid dialog box.
• Electrolyte brings up the Electrolyte Data dialog box.
Select the appropriate options for your new component and specify as many
characteristics as you like, as accurately as possible. Click OK to continue.
5. In the Select Destination Database dialog box, you will see no databases listed
if this is your first time to add a component. If this is the case, click New to
bring up the Manage Component Databases dialog box.

Customizing CHEMCAD
Figure 9-02: The Manage Component Databases dialog box
6. Normally, you’ll need to click Create, which brings up the Save As dialog
box. Navigate to the location you want for your custom component database,
give the database a name, and click Save. If you want to add a database that
someone else has created (generally in a network location), you can click
Connect, which brings up an Open dialog box; navigate to that database’s
location, highlight the database, and click Open.
7. The Manage Component Databases dialog box now lists the database that
you created or selected. Click OK to continue.
8. In the Select Destination Database dialog box, the new database you have just
named is now listed; highlight it and click OK.
9. The View/Edit Component Data menu now appears. Click any item on the
menu to access a dialog box with options for defining your new component.
After defining as many characteristics as possible, click Exit to close the
menu.
The new component is now available to add to your current simulation and all
future simulations. To return at any time to make changes to a user-defined
component, go to the Component Database tab and do one of the following:
• In the System Database group, click View/Edit Component to bring up the
Select Single Component dialog box, which lists all available components.
Highlight the component you want in the list and click OK to bring up the
View/Edit Component Data menu.
• In the Simulation Database group, click View Components to bring up the
list of components in the current simulation. Double-click the component you
want in the list (or highlight the component and click View/Edit) to bring up
the View/Edit Component Data menu.

Customizing CHEMCAD
Regressing Data into the Component

Data regression is the process of fitting experimental data points to a polynomial
equation form, so that the individual error of each data point is minimized.
Data regression is only relevant to temperature-dependent properties such as
heat capacity, density, and vapor pressure. CHEMCAD uses these polynomial
equation fits to calculate the properties of a component at any given temperature.
To regress data into a component that you have created, follow these steps:
1. Click the Component Database tab, then in the User Components group,
click Property Regression. This brings up the Select Regression Data Set
dialog box.
Figure 9-03: The Select Regression Data Set dialog box
2. Select the user-added component that you want to regress and click New.
This brings up the Edit Regression Set dialog box.
Figure 9-04: The Edit Regression Set dialog box

Customizing CHEMCAD
3. Select a regression type and provide a descriptive name for the data
regression, then click OK. This brings up a dialog box that displays
parameters for the selected regression type.
4. Verify the data on this dialog box, making additions or changes as necessary,
and then click OK. This brings up a dialog box for data entry.
5. Enter your experiential data points in the cells provided. You can enter a
value in the Weight_factor column to weight the regression toward one or
more data points. When you have entered all of your data points, click OK.
Note: You can paste a contiguous range of cells from an Excel worksheet into the
cells in this dialog box.
6. The regression data is displayed in a tab in the main CHEMCAD window.

Another tab displays the regression results in graphical format. Review the
data and chart, and decide whether the regression adequately represents
your experimental data.
7. A dialog box appears, asking how you would like the changes to be applied
to existing simulations. Choose an option and then click OK.
8. Repeat this procedure as needed to regress other properties for your
component.
Defining a Petroleum Assay Range

Using a petroleum assay—another term for a distillation curve—you can cut a
hydrocarbon stream into pseudocomponents, or fractions. A pseudocomponent
represents a group of components that boil within a narrow temperature range.
Pseudocomponent ranges are used in CHEMCAD to model hydrocarbons.
When you define a petroleum assay for a stream, CHEMCAD creates entries in
the component database for each hydrocarbon cut, and assigns these components’
compositions to the stream.
Note: Before you define a petroleum assay, make sure that you have specified in
your component list, as appropriate, water and any light ends that exist in the assay.
1. Click the Thermophysical tab, then in the Petroleum Assay group, click
Initialize.
2. In the Select Streams dialog box, enter the appropriate stream number(s) and
click OK.
3. In the Hydrocarbon Correlation dialog box, select the appropriate
correlations for your curve, or use the default selections and click OK.
4. This brings up the Curve Temperature Cut Ranges dialog box. For each cut
range that you want to define, provide a beginning and ending temperature,

Customizing CHEMCAD
and enter the number of points that you want to define as discrete
pseudocomponents within that range. Click OK to continue.
5. In the Bulk Properties dialog box, specify a petroleum assay type and enter a
total flow rate and bulk gravity for the stream. You can make other entries
here as needed, but only these three items are required. Note that if you have
viscosity data that you want to use, you must check the Viscosity box here.
6. In the resulting dialog box, enter the data from your assay, specifying the
volume percentage and boiling temperature for at least five data points. Click
OK to continue.
7. The next dialog box is optional. Enter a gravity curve from your assay, listing
the volume percentage and specific gravity for at least five data points. Click
OK to continue.
8. The next dialog box is also optional. If you have light ends and water defined
in your assay, enter volume percentage data here for all relevant components.
9. If you checked the Viscosity box on the Bulk Properties dialog, you will now
see the Viscosity Data dialog box. Enter your viscosity data and click OK.
10. The pseudocomponent properties now display in a tab in the main
CHEMCAD window. You can review and print these results, and leave the
tab open as long as you like. To return to the main workspace and your
flowsheet, simply click the far left tab, which displays the name of your
simulation.
11. To see the list of pseudocomponents that you have created, edit the
properties for the stream you selected. The pseudocomponents will be listed
after pure components, with names that begin with NBP.
Importing a Neutral File

You can also add a component to the database by importing its physical properties
from an external data source. This procedure is known as neutral file import.
For detailed information about importing and using a neutral file, see the
CHEMCAD Help system.
Customizing Thermodynamics
Occasionally, you may find that none of the thermodynamic models built into
CHEMCAD serve your needs for a particular simulation. If this should happen, you
can take one of two approaches to handling thermodynamics for the simulation:
either create your own K-value or enthalpy model or create your own mixing rule.

Customizing CHEMCAD
Creating a Custom K-value or Enthalpy Model

The K-value for any component is a ratio that reflects the amount of that component
present in vapor and liquid phases under given conditions. CHEMCAD uses K-
values to calculate vapor-liquid equilibrium in streams and in UnitOps.
An enthalpy model calculates the heat content of a system under given
conditions. Enthalpy models are used to calculate the heat balance in CHEMCAD
simulations.
If you have a K-value or enthalpy method that you’d like to use, you can write
C++ code to introduce your model into the CHEMCAD system. A detailed
description of how to create custom K-values and enthalpy models is included in the
User-added Modules Guide, which is available on the Chemstations website.
When you’ve successfully added a custom K-value method, you can select it on
the K-value Models tab of the Thermodynamic Settings dialog box, by using the
Global K-value Option setting called ADDK.
Figure 9-06: Selecting the ADDK K-value option
After adding a custom enthalpy model, you can select it on the Enthalpy Models
tab of the Thermodynamic Settings dialog box, by using the Global Enthalpy Option
setting called ADDH.

Customizing CHEMCAD
Figure 9-07: Selecting the ADDH enthalpy model
Creating a Custom Mixing Rule

A mixing rule determines how CHEMCAD calculates the properties of a mixer,
based on the properties of its pure components. You can create custom mixing rules
for any of the selections listed on the Transport Properties tab, either using VBA as
described in the following section or using C++.
Visual Basic Applications (VBA)

You can customize CHEMCAD using Visual Basic Applications, or VBA. The
Explorer pane’s Visual Basic tab provides access to the following types of
customizable items:
• Reactions
• Properties
• UnitOps
If you have written code in VBA that you would like to make available in
CHEMCAD, you can insert that code into one of the templates that CHEMCAD
provides, or use any of these templates as a starting point and launch a VBA editor
from within CHEMCAD.
Defining a Reaction, Mixing Rule, or UnitOp

To define a custom reaction, mixing rule, or UnitOp using VBA, follow these steps:
1. Click the Visual Basic tab in the Explorer pane and expand the relevant item:
Reactions, Properties, or UnitOps.
2. Double-click the relevant template item to open the VBA editor.

Customizing CHEMCAD
3. Copy the existing subroutine and paste the code below the example in the
code window. Rename the new subroutine copy.
4. Edit the new subroutine as needed to achieve the result that you want.
5. Return to CHEMCAD by either of two methods:
• Use [ALT-TAB] or the Windows taskbar, leaving the VBA editor window
open.
• Click the View CHEMCAD button at the far left end of the VBA editor’s
toolbar to close the editor window.
Note: You can also use the [ALT–F11] key combination to toggle between CHEMCAD
and the VBA editor.
6. Save the current CHEMCAD simulation, then expand the relevant Explorer
item again to see your newly defined item in the list.
Using a VBA-defined Reaction

Once you have defined a new reaction, you can use it for a kinetic or batch reactor:
1. Find the Vessel Reactor or Kinetic Reactor symbol on the palette, and drag a
copy onto the flowsheet. Add and specify streams for this UnitOp as
appropriate.
2. Double-click the icon to define reactor specifications. Make the following
selection to use your VBA-defined reaction.
• Vessel reactor: After specifying the reactor’s initial charge, you’ll see the
Vessel Reactor General Information dialog box. On the General tab, select
the kinetic rate expression option called Define each reaction.
• Kinetic reactor: On the General Specifications tab of the Kinetic Reactor
dialog box, select the kinetic rate expression option called Define each
reaction.
3. For each reaction that you define, you’ll enter data into a Kinetic Data dialog
box. Choose the Kinetic Rate Expression option called User - VBA. This
brings up a drop-down list to the right of the Kinetic Rate Expression field,
where you can choose a user-defined reaction. Select the appropriate option
for each reaction that you define for this UnitOp, and then click OK to
continue to the next reaction.

Customizing CHEMCAD
Figure 9-08: Selecting a VBA-defined reaction in the Kinetic Data dialog box
4. When you have defined the last reaction, click OK to return to the main
CHEMCAD window.
Using a VBA-defined Mixing Rule

Once you have defined a new mixing rule, you can include it in your CHEMCAD
simulations:
1. On the Home tab, in the Setup group, click Thermodynamic Settings.
2. In the Thermodynamic Settings dialog box, drop down the list of options for
the mixing rule that you used as a template for your new rule. Select your
rule from the list.
Using a VBA-defined UnitOp

Once you have defined a new VBA UnitOp, you can include it in your CHEMCAD
simulations:
1. Find the VBA UnitOp symbol on the palette, and drag a copy onto the
flowsheet. Add streams into and out of the UnitOp as you normally would.
2. Double-click the icon to define the UnitOp’s specifications.
3. In the Visual Basic UnitOp dialog box, drop down the Function list to see the
available VBA UnitOps. Select the one you want to use and click OK.

Customizing CHEMCAD
Figure 9-09: Selecting a VBA UnitOp
Customizing UnitOp Palettes

The introductory discussion of the CHEMCAD interface described how to use the
UnitOp palette and make simple changes to its appearance. More advanced palette
customization enables you to do the following:
• Create a custom palette with the UnitOp symbols of your choice
• Copy an existing palette and customize its contents
• Rename a palette
• Use a custom color scheme to change UnitOp symbol colors
• Reset palettes to their default configuration
Creating a Custom Palette

To create a new palette with custom-selected UnitOps, right-click the title bar of any
existing palette and select New. This creates a palette heading called New, and an
empty palette.
To give the palette a distinctive name, you can now right-click the palette
heading and select Rename. Then type the name you want and click OK. Before
proceeding, ensure that the Lock Palette feature is turned off. This will enable you to
copy and paste items from existing palettes.
Now find a symbol that you want to copy into your new palette, and hold down
[CTRL] while you right-click the symbol. Select Copy from the resulting menu, then
open your new palette. With your cursor anywhere in the palette space, hold down
[CTRL] and right-click the mouse. Select Paste from the pop-up menu to place a
copy of the symbol in the new palette.
Copying an Existing Palette

To copy any palette (whether built-in or user-added), first open the palette in
question. Then simply right-click the palette heading and select Copy. Type a name
for the new palette and click OK.

Customizing CHEMCAD
Renaming a Palette
To change the name of any palette, first open the palette in question. Then right-click
the palette heading and select Rename. In the Rename Palette box, type the name
you want to use for the palette and click OK. The palette will now display the new
name.
Note: The Rename command is very useful when you have just created a new
custom palette, as the initial name for all new palettes is New.
Using a Custom Color Scheme to Change UnitOp Symbol Colors

In addition to the three built-in color schemes (Grayscale, System Color, Wireframe),
you can create your own custom color schemes, which can be applied to either built-
in or user-created palettes. Using a custom color scheme enables you to assign new
colors to the standard UnitOp symbols.
To do this, first select or create a palette where you want to change some UnitOp
symbol colors. Right-click the palette heading and select Apply Color Scheme >
New Color Scheme. Type a name for your new color scheme and click OK. The new
color scheme name will now appear in the selected palette header.
The default appearance of any new color scheme is identical to the Grayscale
scheme. Now that a custom color scheme is enabled, however, you can begin to
assign new colors to any item on the current palette.
Hold down [CTRL] while you right-click a UnitOp symbol, then select Edit Color
Scheme. This brings up the Edit Color Scheme dialog, where you can select new
primary and secondary colors for the symbol.
Note: Using two colors gives the symbol a three-dimensional appearance; to create a
flat look, choose the same color for the primary and secondary options.
Figure 9-10: Default Grayscale colors in the Edit Color Scheme dialog
Choose new colors and then click OK. The symbol appears with the colors you
selected on the current palette.

Customizing CHEMCAD
Figure 9-11: The standard Equilibrium Reactor symbol with (from left) Grayscale, System Color,
two-tone custom, and single custom coloring
Repeat this process for any other UnitOp symbols for which you want to create
custom colors. The changes you make in a custom color scheme will affect only those
palettes to which you assign the scheme.
You can remove a custom color scheme simply by right-clicking any palette
heading and selecting Delete Color Scheme > [scheme name]. Before you do this, be
sure the scheme you are deleting is not currently in use by any palettes.
Resetting Palettes to Default Configuration

As you experiment with palette customization, remember that you can return all the
built-in UnitOp palettes to their default settings by right-clicking any palette heading
and selecting Reset All Palettes.
Note that when you use this command, any user-added palettes will close, but
you can open them again at any time. To open a palette that is not currently
displayed, right-click any palette heading and select Open, then double-click the
desired .trs format file.
Creating Custom UnitOp Symbols

The Palette pane displays the default symbol for every UnitOp type available in
CHEMCAD. Right-clicking the default symbol for any UnitOp opens a sub-palette
that offers alternative symbols. Some symbols are different only in their appearance,
while others provide a different inlet/outlet configuration from the default symbol.
Some UnitOps have a large number of alternative symbols, while others have only
one or two.
If none of the available symbols meets your needs, you can create a custom
UnitOp symbol for use in CHEMCAD. You determine the symbol’s appearance,
assign it a UnitOp type, and set the number and location of its inlet and outlet ports.
The completed custom symbol becomes part of the sub-palette for its UnitOp type,
and is available for use in all simulations that you create or edit with this installation
of CHEMCAD.
Users who program custom UnitOps can also create their own symbols for use
with those UnitOps. The tool within CHEMCAD that is used to create all custom
symbols is called the UnitOp Designer.
The main steps for adding a custom UnitOp symbol are as follows:
1. Open a UnitOp Designer tab in the CHEMCAD workspace.

Customizing CHEMCAD
2. Draw and size the symbol.

3. Save the symbol as a .sid drawing file.
4. Add and specify the desired inlet and outlet ports for the UnitOp.
5. Publish the symbol with a name and UnitOp type.
Once you are comfortable working with the UnitOp Designer tool, you can use
cloning and other helpful shortcuts to add other symbols you may need. These time-
saving techniques are discussed later in this section.
Starting the UnitOp Designer

To begin designing your custom UnitOp symbol, click the Tools tab, then in the
Flowsheet group, click UnitOp Designer. This brings up a separate UnitOp Designer
tab in the CHEMCAD workspace, and displays UnitOp Designer in the title bar
where the simulation name is usually found.
Whenever a UnitOp Designer workspace tab is selected, the command ribbon
displays the UnitOp Designer tools that enable you to create and work with custom
UnitOp symbols. If you have other workspace tabs open, such as a simulation
flowsheet or charts, you can switch to them at any time; when you switch back to the
UnitOp Designer tab, the appropriate tools will display again.
Drawing and Sizing the Symbol

The first step in creating a custom UnitOp is to draw the symbol that will represent it
on the UnitOp palette.
The UnitOp Designer tab offers the following tools for creating your new
symbol:
• The full Objects gallery for drawing shapes, including Line, Arrow Line,
Polygon, Ellipse, Circle, Rectangle, Square, and Rounded Rectangle
• The full Arrange gallery, which includes tools for ordering, grouping, aligning,
and rotating drawn objects
• The Text Box tool, for adding text to your UnitOp symbol
• The Image tool, for importing an image file from your computer or network
Use these tools to create the symbol you want to represent your new UnitOp.
Note that in some cases, the drawing tools remain active until you either right-click
on the workspace or select a different tool. If you create a shape unintentionally and
want to remove it, simply click the shape to highlight it, then right-click and select
Delete.
To ensure that your new symbol is similar in size to other items on the UnitOp
palette, you can “borrow” an existing symbol to get a sense of its scale:
1. Click the simulation tab at the bottom of the workspace.

Customizing CHEMCAD
2. Drag a symbol of the desired size from the palette to the workspace.
3. Right-click the symbol on the flowsheet and select Copy.
4. Click back to the UnitOp Designer tab.
5. Right-click any blank area and select Paste.
You can now draw your new symbol to a scale that matches this symbol. Be sure
to delete the borrowed symbol, along with any drawing objects that you do not want
to include, before continuing.
Saving the Symbol Drawing

When you have created your new UnitOp symbol, you will save it as a composite
shape before continuing to the next step.
In the Commands group, click Add Ports. This brings up the Save File Before
Adding Ports dialog box, which prompts you to name the file with a .sid extension.
The default location for storing composite shapes used in custom UnitOps is My
Simulations\Symbols. Name the file and then click Save to continue.
Adding and Locating Ports

Now that you have created a composite shape to represent your new UnitOp, you
need to place and specify the desired number of inlet and outlet ports.
Before you begin, be sure that you know how many inlet and outlet ports the
desired UnitOp type is set up to use. The number of ports you add will need to be
compatible with the UnitOp’s configuration.
To start adding ports, click Add Inlets in the Objects group, then click on the
outside edge of your composite shape where you want to place an inlet. A small blue
dot will appear to mark the port’s location. Continue in this way until you have the
desired number of inlet ports for your UnitOp.
Repeat this process with the Add Outlets command, placing the desired number
of outlets on your UnitOp.
To adjust the position of a port, simply click the port dot to highlight it and then
drag it to its new location.
Note: Placing ports precisely on a symbol outline can be challenging when done with
a mouse. Alternatively, you can use your keyboard’s arrow keys to fine-tune the
position of a selected port.
Specifying Ports
Once the ports are all in the correct locations, you can specify them as desired. There
are two specifications available for UnitOp ports: Index and Link Direction.
The Index setting determines the order in which the ports will be calculated
within the UnitOp. By default, the first inlet port that you add is assigned index 1,
Customizing CHEMCAD
the second is assigned index 2, and so forth; outlet ports are also numbered in this
way.
The Link Direction setting is optional. When specified, it determines the
orientation of the stream segment entering or exiting a particular port. Link
orientations are given as cardinal directions. For example, you may want all the inlet
ports on the left side of a column to enter horizontally from the left, or the outlet port
on the bottom of a vessel to exit downward, regardless of where connecting UnitOps
are located.
To change the assigned order of a port or specify its link direction, right-click the
port and select Port Identification.
The Select New Port Index dialog suggests a new Index value, which you can
keep or change. To specify the direction of stream entry or exit from the port, select
the desired direction from the Link Direction drop-down list. When you have
finished specifying the port, click OK to close the dialog box.
Once you have viewed or changed the settings for a particular port and then
closed the dialog box, the port number displays next to the inlet or outlet dot. It is
recommended that you specify (or at least verify) the index setting for each inlet and
outlet port before continuing.
Publishing the UnitOp Symbol

The final step in creating a custom UnitOp symbol is publishing the symbol to the
appropriate UnitOp sub-palette. To begin this step, click Publish UnitOp Symbol.
This brings up the UnitOp Symbol Properties dialog.
At the top of the dialog, type a name for the new UnitOp symbol. You can use a
standard UnitOp name, such as Compressor or Flash, or provide a unique name. To
ensure that the name displays properly in the palette, it’s recommended that you
keep the name brief.
Next, make a selection from the UnitOp Type drop-down list, to determine how
CHEMCAD will categorize your new symbol. In the space below, type a short
description of the UnitOp.
When you have finished specifying the symbol’s properties, click OK. In the
Messages pane, the Notifications tab will display a message: The symbol ‘[name]’ has
been published successfully. You can now go to the Palette pane, right-click the UnitOp
type you assigned, and see your new symbol displayed on the UnitOp sub-palette.
To close the UnitOp Designer tool, click the X on its tab at the bottom of the
CHEMCAD workspace. You will be asked if you want to save changes to your
document; if you have finished working on custom UnitOps for the time being, click
No.

Customizing CHEMCAD
Time-saving Strategies for Creating Multiple Custom Symbols

In some situations, you may want to create two or more custom symbols that are
similar. You might need two symbols that look nearly the same, or perhaps you
want to create two identical symbol drawings with different port configurations.
Instead of starting over for each symbol, you can use existing .sid files to save time
and effort.
Use an Existing Drawing as a Starting Point for another UnitOp

If you need two or more custom UnitOps that are similar in appearance, but not
quite the same, you can clone one custom symbol and make the needed changes for
other symbols.
To do this, first open the UnitOp Designer (Tools tab, Flowsheet group, UnitOp
Designer) and create your first custom UnitOp, as described above. When you have
completed the publishing step, close the UnitOp Designer tab, then launch the
UnitOp Designer tool again.
On the UnitOp Designer tab, in the Commands group, select Open UnitOp
Drawing. This should bring up the directory where you stored your .sid file after the
initial drawing step of your custom UnitOp creation. Select the desired .sid file and
click Open.
The drawing file opens in the UnitOp Designer tab. You can now make any
needed changes to the drawing: add or delete items, resize an item, change text, and
so forth.
When you have finished making changes, click Add Ports, then give this
drawing a unique .sid filename and proceed as before. To return to the same starting
place again, simply open the original drawing and repeat the process.
Clone a Custom UnitOp Symbol and Change Port Configuration

If you have just created a custom UnitOp symbol, and want to create an identical
symbol with a different port configuration, you can do this quickly and easily.
As soon as your first symbol is published, simply use the port buttons to place
any additional inlets and outlets, or move the ports to different locations, as
required. Be sure to right-click and select Port Identification for each new port, and
number your inlets and outlets in the order they are to be calculated.
When your port configuration is set, continue by clicking Publish UnitOp
Symbol. After you specify the symbol’s name, type, and description, click OK to
publish the symbol.
To see the two symbols side by side, click back into the main simulation tab.
Right-click the relevant UnitOp type to open the sub-palette, and try placing your
new symbols on the flowsheet. You will see that the port configuration is the only
visible difference between the two symbols.

Customizing CHEMCAD
Saving a Published UnitOp for Later Port Reconfiguration

In some cases, you can anticipate the need to re-use a custom UnitOp symbol, with a
different port configuration, at a later date. You can save a published symbol,
complete with its port information, to use as a starting point for future custom
UnitOps:
1. After publishing a custom UnitOp, close the UnitOp Designer tab. When
asked “Save changes to UnitOp DesignerX?” click Yes.
2. Give this .sid file a unique name that you will remember next time—e.g.,
“Vacuum Column Template” or “Atmospheric Column with Ports”—and
click Save.
3. When you need another version of this UnitOp with a different port
configuration, launch CHEMCAD and open the UnitOp Designer tool (Tools
tab, Flowsheet group).
4. In the UnitOp Designer Tools tab, in the Commands group, click Open
UnitOp Drawing. In the Open dialog box, choose the “template” .sid that
you saved before, and click Open. The .sid file will open, displaying its ports
and their configuration.
5. Click Add Ports. Give your new version of this symbol a unique .sid name,
then click Save.
6. Add, move, delete, or reconfigure ports as needed, then publish as before.
7. If you want to keep this new version as a template for future changes, be sure
to save when CHEMCAD prompts you as you close the UnitOp Designer tab.
Cloning from the Flowsheet with Publish to Palette

In some cases, you may want to capture the appearance of a UnitOp icon on your
CHEMCAD workspace and place it in a palette for future use. For example, you may
have flipped a pump icon to place the outlet on the left side, or rotated a vessel icon
90 degrees to give it a horizontal appearance.
Whenever you want a new custom UnitOp that looks different from an existing
one (either built-in or user-created), but has the same port configuration, use the
Publish to Palette command:
1. Make sure the UnitOp icon you want to put on a palette is visible in the main
CHEMCAD workspace. This may require opening a simulation in which you
changed the icon’s appearance, or dragging a built-in or custom UnitOp icon
from a palette onto the workspace.
2. If desired, change the UnitOp’s appearance according to your needs. You can
use the drawing tools to embellish the UnitOp symbol; right-click the UnitOp
and use the Flip, Rotate, Line, or Fill commands; or click and drag to change
the icon’s size or shape.

Customizing CHEMCAD
3. Click and drag to select the UnitOp icon and any drawn additions, then right-
click and select Publish to Palette.
4. On the UnitOp Symbol Properties dialog, specify the symbol’s name, type,
and description. When you click OK, the new UnitOp symbol is published to
the specified UnitOp subpalette.
Creating Custom UnitOps

If you need a UnitOp that falls outside the range of options offered by CHEMCAD,
you can create a custom UnitOp. The goal of creating a custom UnitOp is to have a
unit where you can enter your own equations to calculate heat and mass balances.
Over the years, CHEMCAD users have created custom UnitOps for purposes as
diverse as membrane separation units, fuel cells, specialized solids handling units,
and crystallizers for the separation of xylenes.
Four items on the All UnitOps palette are dedicated to user-defined UnitOps.
You can create a custom UnitOp using any of the following:
• Excel UnitOp: Created through a combination of the COM interface and the Data
Map interface
• Calculator: Created using an inline C program
• User-added module: Created using Visual Studio or another C++ compiler
• VBA UnitOp: Created through the VBA Editor, which is part of CHEMCAD
The basic procedures for creating custom Excel UnitOps are covered in Chapter
10, Data Interfaces. Calculator UnitOps are defined by a programming language
called Parser, the syntax for which is documented in the CHEMCAD Calculator/Parser
Module guide, available on the Chemstations website.
C++ user-added modules are developed using Microsoft’s Visual C++
development tool, the same tools that were used in the creation of CHEMCAD’s own
UnitOps. The procedures for creating C++ user-added modules for use with
CHEMCAD are detailed in the User-added Modules Guide, which is also available on
the Chemstations website.
VBA UnitOps are defined by VBA subroutines, and are described later in this
chapter.
The method you choose is an important first step toward creating a UnitOp, but
the choice is almost entirely up to you. Calculator UnitOps can be quick and easy to
set up, but they can’t do everything the other methods can. The Excel/Visual Basic
approach is very powerful and uses the familiar Visual Basic language for
development. A drawback to this method is that calculation can sometimes be slow
due to the use of Microsoft Excel to perform the calculations. The most powerful and
fastest calculating method is the C++ user-added module method, but if you are new
to C++, it may be challenging to use. VBA UnitOps are as powerful as those created
using C++, and are much easier to build.

Customizing CHEMCAD
Whichever method you use to program the calculations of your UnitOp, you will
likely need to create a dialog box to provide a user interface. A dialog box enables
users to send information into your UnitOp, for example the number of stages for a
distillation UnitOp. No matter what method you use to program your UnitOp, you
will use the Dialog Editor program to create the user interface.
Creating a Custom UnitOp Dialog Box

CHEMCAD uses dialog boxes to set variables for all types of UnitOps. Using the
Dialog Editor program, you can create a custom dialog box for use with any type of
user-added unit.
You can also edit an existing UnitOp’s specification dialog box—for example to
add text notes, to translate from English to another language, or to limit the UnitOp’s
functionality—although this is not commonly done.
The Dialog Editor program enables you to create and modify dialog boxes,
which are controlled by files with the .my extension. These files, along with .map
files and .lab files, define dialog boxes for use in CHEMCAD.
To use the Dialog Editor program, you’ll need a good understanding of
Windows, along with a basic knowledge of Visual Programming concepts such as
objects and properties. You should also have a firm understanding of simulation in
CHEMCAD before venturing into Dialog Editor.
The Dialog Editor program is separate from CHEMCAD. To launch it, open the
full list of available programs from your Windows Start menu and select
Chemstations > Dialog Editor.
Figure 9-12: The Dialog Editor window showing an open dialog

Customizing CHEMCAD
A detailed description of how to use the Dialog Editor is available on the

Customized Costing Calculations

CHEMCAD includes some very basic costing routines to help determine the capital
cost of equipment. Using a simplified form of C known as the Parser language, you
can modify these routines to better suit your needs. Details of this procedure are
found in the CHEMCAD Calculator/Parser Module guide, available on the

Customizing CHEMCAD

Chapter 10
Data Interfaces
CHEMCAD enables you to exchange data with other programs through a variety of
methods. This saves time, effort, and the potential for keystroke error and data
omissions. In some cases, these data interfaces can enable CHEMCAD to link
directly into your plant information systems to run simulations without human
intervention.
The data interfaces that CHEMCAD uses are as follows:
• The Excel Data Map interface, which can link any value in a CHEMCAD
simulation to any cell in an Excel worksheet, or vice versa (note that running
CHEMCAD simulations from Excel requires a COM interface, described
below)
• The Visual Basic Application interface, which enables you to build custom
reactions, mixing rules, and UnitOps
• The OPC interface, which permits any OPC Client application to access
values in a CHEMCAD simulation
• COM interfaces, which allow any COM-enabled program (such as MATLAB)
to access and control a CHEMCAD simulation
Excel Data Mapping

The Excel Data Mapping feature allows you to link, retrieve, and insert data from an
Excel spreadsheet into a CHEMCAD simulation. It also lets you insert data from a
CHEMCAD simulation into an Excel spreadsheet with just a few clicks. The
integration of CHEMCAD and Excel is a powerful and easy-to-use tool that saves
you time and work.

Data Interfaces
With Excel Data Mapping, you can quickly and easily get the most of
CHEMCAD/Excel integration, even if you have no experience with Visual Basic or
Excel programming. In fact, you can use and benefit from this feature even with very
little knowledge of the Excel program.
To use Excel Data Mapping, you must first create one or more Data Maps, and
then set up rules for the execution of each Data Map in use.
Creating an Excel Data Map

The tool used to create and edit Data Maps in CHEMCAD is the Excel Data Map
Editor. This tool displays within the CHEMCAD workspace, and resembles an Excel
spreadsheet. It has all you need to link stream and UnitOp parameters to one or
more Excel spreadsheets. On each Excel Data Map, you can link up to 500
parameters in a single spreadsheet, and you can have up to ten Data Maps per
simulation.
To link your simulation to an Excel spreadsheet, first create the target Excel
workbook, making a note of the file’s name, its location, and the name of the specific
worksheet to which you want to link. Then follow these steps to create a new Data
Map:
1. Click the Tools tab, then in the Data Map group, click New. A spreadsheet
will open within the CHEMCAD workspace.
Figure 10-01: The Excel Data Map Editor
2. Click the Browse button and locate the target workbook. Select the workbook
file and click Open.
3. In the cell next to Excel Worksheet Name, type the name of the worksheet to
which you want to link your simulation.
Note: If you need to verify the name of the worksheet, you can click the Open button
to launch Excel and view the workbook.

Data Interfaces
4. Double-click the cell below Map Rule to see a drop-down list of mapping
options:
• To Worksheet Only enables you to send data from streams or UnitOps in
CHEMCAD to the selected worksheet.
• To CC Only enables you to send data from any cell on the worksheet to
the selected stream or UnitOp parameter in your simulation.
• For data reconciliation enables you to manipulate the data using
CHEMCAD’s Data Reconciliation feature.
Figure 10-02: Selecting a Map Rule option in the Excel Data Map Editor
5. Double-click the cell below CC Obj Type to see a drop-down list of mapping
options:
• Stream enables you to link an Excel cell or cell range to a stream on the
flowsheet.
• UnitOp enables you to link an Excel cell or cell range to a UnitOp on the
flowsheet.
• Misc enables you to change dynamic flowsheet settings.
6. Click the cell below CC Obj ID. Type the ID number of the stream or UnitOp
to which you want to link.
7. Double-click the cell below Par ID to see a drop-down list of parameters for
the selected UnitOp or stream. Scroll down and select an option from the list.
Note: When you are importing cell data into CHEMCAD, the list of parameter
options is limited, as many values in a CHEMCAD simulation are calculated based
on other values.
8. If you chose a parameter that is related to a specific component (e.g., Comp

Mole fraction), you will need to specify the component. Double-click the cell
below Component to see a drop-down list of available components. Select a
component from the list.

Data Interfaces
9. Click the cell below WrkSht Cell/Range. Type the cell address or cell range
to which you want to link. Cell addresses should be formatted with the
column letter and row number, e.g., A1 or D17. Cell ranges should be
formatted as two such addresses (representing the range’s first and last
values) separated by a colon, e.g., A1:A12 or B5:E20.
10. If you are performing a data reconciliation, you can use the Weight column
to give certain items in the reconciliation more importance than others.
11. Repeat the procedure until you have specified all the cells or cell ranges that
will link to your simulation.
12. When you are ready to save the Data Map, first make sure the Tools tab is
selected. Then in the Data Map group at the left end of the ribbon, click Save
Data Map As. Type a name for your Data Map and then click OK. The newly
created Data Map now appears in the View/Edit drop-down list in the Data
Map group.
Figure 10-03: List of available Data Maps in the simulation
13. To leave the Data Map open and return to your simulation, use the tabs at the
bottom of the main CHEMCAD workspace. To close the Data Map, click the
red X button on its tab at the bottom of the workspace.

Data Interfaces
Data Map Execution Rules

After configuring one or more Excel Data Maps for a simulation, you must set up
execution rules to use them. You can configure up to 10 Data Map files per
simulation.
To set up Data Map execution rules, follow these steps:
1. On the Tools tab, in the Data Map group, click Execution Rules. The Data
Map Execution Rule dialog box appears.
Figure 10-04: The dialog box for configuring execution rules
2. Click the square button next to the first field in the Select Data Maps column
to bring up the Select Data Map dialog box.
Figure 10-05: Selecting a Data Map from the list
3. Select the name of the Data Map for which you want to set rules, then click
OK to return to the Data Map Execution Rule dialog box. Repeat this step for
all other Data Maps whose rules you want to set up at this time.

Data Interfaces
4. In the Before Simulation Runs field next to each selected Data Map, click the
drop-down list to choose an action for that Data Map to perform before
calculations begin:
• Do Nothing performs no action before the simulation is run. You might
• To Workbook sends the requested data to Excel before running the
simulation. You might use this option when you want to pull data from
inlet streams or UnitOp specifications.
• To CHEMCAD sends the requested data in Excel to CHEMCAD before
running the simulation. You might use this option when you want to feed
data to inlet streams or UnitOps with data from the Excel worksheet.
5. In the After Simulation Runs field next to each selected Data Map, click the
drop-down list to choose an action for that Data Map to perform after
calculations are complete:
• Do Nothing performs no action after your simulation has run. You might
• To Workbook sends the requested data to Excel after running the
simulation. You might use this option when you want to send data from
streams or calculated parameters of UnitOps to the workbook in Excel.
Figure 10-06: Three different Data Maps with rules set up
6. When you have configured all the Data Maps that you want to use, click OK
to save your rules and close the Data Map Execution Rule dialog box.
You can now run the simulation. If you open the Excel files that are linked to the
simulation, you will be able to see the parameters of streams and UnitOps related to
the Excel Data Map. You can also perform your own calculations in the workbook
based on the data linked to CHEMCAD.

Data Interfaces
Creating Excel UnitOps

You can build an Excel spreadsheet that functions as a UnitOp within CHEMCAD.
This is useful for extremely simple UnitOps such as mixers and dividers, or for
simple separations.
1. Start by creating a custom dialog box for your new UnitOp, as described in
Chapter 9, Customizing CHEMCAD.
2. Next, create an Excel workbook containing your desired calculations for the
new UnitOp.
3. Open a simulation and find the Excel UnitOp symbol on the Palette. Drag
this UnitOp symbol onto the workspace.
4. Draw the appropriate streams into and out of the Excel UnitOp.
5. Double-click the Excel UnitOp symbol to open the Excel WorkBook Unit
dialog box.
6. On the File Paths tab, use the top Browse button to specify the location and
file name of the custom dialog box that you created. Use the second Browse
button to specify the location and file name of the Excel workbook that
contains the calculations for this UnitOp.
7. Now you need to specify how this spreadsheet will link to CHEMCAD. Click
the Data Maps tab to link the spreadsheet using one or more Data Maps, or
click the Excel Macros tab to link the spreadsheet using the COM interface.
• On the Data Maps tab, specify the execution rules as described earlier in
this chapter.
• On the Excel Macros tab, specify the names of the Excel macros that you
have programmed to use the COM interface, in the order that you want
them to be calculated.
Specification Sheets
Using the interface with Microsoft Excel, CHEMCAD allows you to output
simulation data to an Excel spreadsheet resembling a vendor specification sheet, as
discussed in Chapter 8, Output and Reports. Customizing these spec sheets saves you
time by outputting data in the format required by your company or vendor.
To customize the spec sheet for a specific UnitOp type, edit the corresponding
Excel spreadsheet in the CHEMCAD templates directory. A typical pathname for
this directory is:
C:\Program Files\Chemstations\CHEMCAD NXT\templates

Data Interfaces
If the UnitOp type you want is not represented by the Excel files in this directory,
you can copy the generic specsheet.xls file and use it as a template for a new UnitOp
spreadsheet.
Place the copy in the same directory, and make its file name the standard four-
character abbreviation for the UnitOp type in question. For example, to create a spec
sheet template for the Flash UnitOp, you would need to name the file copy flas.xls.
See the CHEMCAD Help information about your specific UnitOp if you need to look
up this abbreviation.
Before you continue, you will need to turn off the Read-only attribute for the
new spreadsheet file. The quickest way to do this is to right-click the file within the
Windows Explorer, select Properties, and then clear the Read-only check box in the
Properties dialog box.
Once the copy is renamed and the Read-only attribute is turned off, you can
open the spreadsheet and edit it as needed.
Using CHEMCAD as an OPC Server

CHEMCAD is capable of setting up an OPC server which allows direct data transfer
between any CHEMCAD simulation and any OPC client application.
OPC stands for OLE for Process Control. OPC provides a standard method for
different devices and applications to share data. Using OPC, you can share data
between CHEMCAD simulations and SCADA systems, data historians, distributed
control systems (DCS), and human-machine interfaces (HMIs).
In fact, the acronym OPC is now considered by many to mean Openness,
Productivity, Connectivity, because this technology forms the basis for sharing and
manipulating plant data.
OPC-enabled systems are classified as either OPC servers or OPC clients. OPC
servers are either applications or devices that provide data. OPC clients are
interfaces that use and manipulate this data. OPC clients can connect to multiple
OPC servers at any time and read and write data to all of them.
OPC Applications
OPC can be applied as follows:
• Inferential sensors: Sometimes called soft sensors, inferential sensors use one
or more measured variables to estimate another variable. Using CHEMCAD
simulations and data from your plant’s DCS, you can embed simulations to
provide data such as concentrations, heat duty, and fouling factor, which
would not normally be available.
• Operator training: You can couple an operator HMI to a dynamic simulation
to create a training simulator that can help train operators in a safe and
effective way.

Data Interfaces
OPC Compliance
Chemstations is a Member of the OPC Foundation, an organization devoted to
maintaining the OPC standards. CHEMCAD has been certified for, and interop
tested for, OPC DA standard 2.05a.
Enabling CHEMCAD as an OPC Server

To enable OPC within CHEMCAD, start by clicking the File tab and then selecting
Preferences. On the left side of the Preferences dialog box, click Connections, then
OPC. Check the Enable OPC Server box and click OK. When you do this,
CHEMCAD registers an OPC server named CHEMCAD.SimulationServer.1 on
your machine.
Once you load a simulation, all of that simulation’s stream properties and
UnitOp settings and variables are automatically published as tags to the OPC
server’s namespace.
Every value tag has a units tag associated with it, which shows the engineering
units used to report the value. To change the engineering units, click Engineering
Units (Home tab, Setup group) within a CHEMCAD simulation.
When the OPC server feature is enabled, CHEMCAD automatically registers
itself as an OPC server. If you want to unregister CHEMCAD and remove it from the
list of OPC servers, you can open a Windows command prompt and type the
following command:
{program directory}\CCNXT.Exe –unregister
For example, if your program directory were C:\Program
Files\Chemstations\CHEMCAD NXT\Program, you would type the following:
C:\Program Files\Chemstations\CHEMCAD NXT\Program\CCNXT.exe -unregister
Reading and Writing Values to CHEMCAD Using OPC

You can use OPC to have values read from or written to a simulation, and to run the
simulation. Both steady-state and dynamic simulations can be run in this way.
Values are updated to the OPC server whenever CHEMCAD completes a steady-
state run or a dynamic time step. Values can also be read; in the case of a dynamic
simulation, reading values between time steps will cause the program to extrapolate
from the last converged results.
Values can be written at any time. If CHEMCAD is in the process of executing a
time step or a steady-state simulation, the values are held in a buffer until the
simulation is converged, at which time the values are written to CHEMCAD.
When values are written to a CHEMCAD stream, the stream is immediately
reflashed, and all OPC tags for that stream are updated.

Data Interfaces
OPC Server Operations

In addition to reading and writing process data to CHEMCAD, it is useful to be able
to send commands to CHEMCAD, for example to tell CHEMCAD to start or stop
running a simulation.
This is done with a series of flags in the CHEMCAD group of the OPC server. To
use any of these flags, write a 1 to flag. CHEMCAD will execute the desired
command and return a value indicating success or failure. A return of 0 indicates
that the command has completed successfully, while a negative return indicates a
problem of some kind.
The available commands are as follows:
• Refresh Server tells CHEMCAD to refresh all data sent to the OPC server.
• Run Steady State runs a steady-state simulation. When the simulation
finishes, the flag will be reset either to 0 (run converged) or to a negative
number indicating the number of errors that occurred during the run. To
view the error message text, you must open the CHEMCAD interface
directly.
• Restore to initial state returns a dynamic simulation to time zero. A return of
0 indicates success; a value of -1 indicates failure.
• Run Dynamic starts a dynamic simulation. A return of 0 indicates success; a
value of -1 indicates failure.
• Run Dynamic One Step runs a single time step of a dynamic simulation. A
return of 0 indicates success; a value of -1 indicates failure.
• Set Initial State sets the current process conditions as the time-zero
conditions, overwriting the previous time-zero conditions. A return of 0
indicates success; a value of -1 indicates failure.
• Stop Simulation stops a dynamic simulation. A return of 0 indicates success;
a value of -1 indicates failure.
CHEMCAD OPC Namespace

An OPC namespace defines and organizes all the available commands and data.
OPC namespaces are divided into groups, each of which contains items. Items are
sometimes referred to as tags.
Note: Most of the data items in a simulation have engineering units associated with
them. In these cases, we usually define two separate tags, one containing the data
value and the other containing the units string. All units strings are read only from
OPC. The units strings are governed by the settings inside the simulation.

Data Interfaces
The groups in CHEMCAD’s OPC namespace are organized as follows:

• CHEMCAD.SimulationServer: This is the OPC server name. By convention,
this name is followed by a version number, e.g.,
CHEMCAD.SimulationServer.1, to indicate the OPC Server version. This is
the server name to which OPC clients will connect.
• CHEMCAD Group: This group contains any information that is not
dependent on a stream or UnitOp, and all commands used to run
CHEMCAD.
• Streams Group: This group contains a series of subgroups, one for each
stream on the flowsheet numbered by stream ID number.
• UnitOperations Group: This group contains a series of subgroups, one for
each unit operation on the flowsheet, numbered by UnitOp ID number.
COM Interfaces
Component Object Model (COM) is a Microsoft-standard platform that enables
programs to share content such as data and calculation routines. This interface
makes it possible for other programs to control a CHEMCAD simulation.
CHEMCAD acts as a COM server, so any program that can act as a COM client
can be made to interface with CHEMCAD in this way. If you aren’t certain whether
your application can act as a COM client, check with the software vendor.
Note: Using the COM interface to CHEMCAD is a complicated procedure that

requires some experience in programming. If your organization lacks in-house
expertise in programming, consider bringing in a third-party resource to assist you
with the procedure.
The following section is a brief walk-through of a simple COM interface between

Excel and CHEMCAD.
Connecting Excel and CHEMCAD: A Simple COM Interface

While you can export or import data values using Excel Data Map, more
complicated interactions—such as running a simulation from another program—
require the extra control afforded by the COM interface.
The following is a simplified description of the procedure for connecting these
two programs and enabling Excel to load a simulation, change a value, run the
simulation again, read the same value, and then close the simulation.
In this procedure, you’ll use Excel to do the following:
• Open CHEMCAD
• Read in values from CHEMCAD into an Excel workbook
• Change a value in the simulation

Data Interfaces

• Read the revised values back into Excel
Normally, using COM interfaces involves some programming. We have created
an example called VBCLient.xls to help you overcome that hurdle; you don’t need to
write any code at all to use this tool. Even if you need to write your own program,
the code in the macros of VBClient will come in handy as a guide.
Using the VBClient Example

Follow these steps to use the VBClient example:
1. Open Excel and load the workbook called VBClient.xls. This workbook has
three worksheets:
• Commands contains buttons for controlling a CHEMCAD simulation.
• Streams displays all stream data in the simulation. This sheet can be used
for both input and output of stream variables to the CHEMCAD
simulation.
• UnitOps displays all UnitOp-related data for the simulation. This sheet
can be used for both input and output of UnitOp variables to the
CHEMCAD simulation.
2. On the Commands sheet, you will see a series of buttons used to load
CHEMCAD, load a simulation, read data from the simulation, write data
back to the simulation, and run the simulation. Click Load CHEMCAD to
load CHEMCAD into memory. When a number appears next to CHEMCAD
Version, the program is loaded.
3. Click Load Simulation to browse for and load a simulation into CHEMCAD.
When a file path and name appear next to Simulation, the simulation is
loaded.
4. Now make a change to the data shown on the Streams and UnitOps sheets.
Note: Some values are read-only. For example, VBClient does not allow you
to change a stream’s total flow rate directly; you must instead change the
component flow rates to make a change to the total flow rate.
5. Click Send Changes to push your changes to the CHEMCAD simulation.

6. Click Run All to run the simulation.
7. Note the changes to the data on the Streams and UnitOps sheets.
A Peek under the Hood

Right-click Load CHEMCAD, select Assign Macro, and then click Edit. The Visual
Basic editor in Excel opens to display the code behind the button:

Data Interfaces
Sub LoadCHEMCAD()
' initialize global variables
strJobName = ""
selUpdateStrUopData = True
selOK = False
Set objCHEMCAD = Nothing
' load CHEMCAD

If objCHEMCAD Is Nothing Then

Dim msg As String
msg = "Can not load CHEMCAD"
MsgBox msg
End If
Call UpdateVersion
End Sub
The most important line in that whole subroutine is:

In that single line, Excel loads CHEMCAD into memory.
Loading a simulation is accomplished with this simple line from the subroutine
called LoadJob:
retval = objCHEMCAD.LoadSim(strJobName, 0)
Running a simulation can be as simple as this line from the RunJob subroutine:
retflag = objCHEMCAD.RunJob
The COM Interface Reference section of the CHEMCAD Help file (listed under
the heading Customization) provides a full reference of the commands available
through COM.

Data Interfaces

Clay Minerals (1983) 18, 431-435.
THE PRODUCTION OF ETHYL ACETATE FROM

ETHYLENE AND ACETIC ACID USING CLAY
CATALYSTS
R. GREGORY, D. J. H . SMITH AND D. J. W E S T L A K E
BP Research Centre, Chertsey Road, Sunbury-on-Thames, Middlesex TW16 7LN
(Received 17 June 1983)
A B S T R A C T: Wyoming bentonite, exchanged with cations of high charge density, is an

efficient and selectivecatalyst for the production of ethyl acetate, in a single step, from ethylene
and acetic acid. The reaction occurs in the interlamellar space of the clay where it is proposed
that strong Br6nsted acid sites on the clay coupled with highly polarized intercalated reactants
produce a reaction which is otherwise difficultto carry out.
Montmorillonites have both Br6nsted and Lewis acid sites and when exchanged with
cations having a high charge density produce highly-active catalysts for proton-catalysed
reactions. Intercalated organic molecules are mobile and can be highly polarized when
situated in the space between the charged clay layers. These exchanged montmorillonites
have been successfully used as catalysts, e.g. for the dehydration of alcohols to di-alkyl
ethers (Ballantine et al., 198 l a), the condensation of primary amines to secondary amines
(Ballantine et al., 1981b) and the esterification of organic acids by alkenes (Ballantine et
al., 198 lc); all these are thought to be interlamellar reactions.
The present study is also concerned with esterification, and examines the catalytic
activity of different ion-exchanged Wyoming bentonites in the reaction of ethylene and
acetic acid to yield ethyl acetate. This difficult reaction (equation l) requires catalysts with
strong Br6nsted activity:
C H 2 = C H 2 + CH3COOH ~ CH3COOC2H 5 (1)
EXPERIMENTAL
Hydrogen-bentonite was made by ion-exchanging Wyoming bentonite with cold 5 M
sulphurie acid, washing to remove all extraneous ions, and then drying at 80~ in air. AI-,
Cu(II)-, Fe(III)- and Cr(III)-bentonites were made in a similar manner by exchange with
0.5 M solutions of aluminium sulphate, copper(II) sulphate, iron(III) nitrate and
chromium (III) nitrate, respectively.
Several preparations of H-bentonite were shown by X-ray diffraction to have a basal
d001 spacing of between 12.0 and 12.9/k, by thermogravimetric analysis to contain about
8% wt/wt water (probably present as a monolayer), and by adsorption to have a BET
surface area of 40-60 m2/g. Preparations of Al-bentonite had a basal d0o1 spacing of
14.0-14.5 /k, about 8% wt/wt water, and a BET surface area of 50-60 mZ/g. Similar
values were obtained with other ion-exchanged bentonites used in this work.
9 1983 The Mineralogical Society
432 R. Gregory et al.
Batch reactions were carried out in a stainless steel autoclave (100 ml) charged with
acetic acid (80 g), catalyst (10 g) and sufficient ethylene gas to give a 55 bar pressure at a
reaction temperature of 200~ The reactions were carried out for 2.5 h, and the ethylene
to acetic acid molar ratio was approximately 2:1. Gas was vented from the cooled
autoclave, and the liquid products weighed and analysed by gas c h r o m a t o g r a p h y using a
88 • 5' P o r a p a k Q column with a flame ionization detector.
RESULTS AND DISCUSSION
In order to compare relative activities of ion-exchanged clays in batch reactions of acetic

acid and ethylene to give ethyl acetate, it is necessary to establish standard conditions as a
basis for parameter variations. The conditions shown in Table 1 were selected. Although
these conditions are not optimum for this reaction, since the reaction proceeds faster at
higher temperatures and pressures, they are in a region where catalyst activity can be
easily compared.
Effect of different cations on the activity of the bentonite catalyst

Several ion-exchanged W y o m i n g bentonites were examined as catalysts in this reaction
under s t a n d a r d conditions and the results of these experiments are shown in Table 2. The
yield o f ethyl acetate obtained in these experiments was directly proportional to the activity
of the catalyst, since t h e r m o d y n a m i c equilibrium was not reached under these conditions.
Therefore, it appears that the activity o f the catalysts increases from untreated W y o m i n g
bentonite (exchangeable Na) through to the most active, H-bentonite.
TABLE 1. Standard reaction conditions.
Catalyst: dried at 80~

Acetic acid: catalyst weight ratio 8 :1
Ethylene: acetic acid mole ratio 2:1
Reaction temperature 200~
Reaction pressure 55 bar
Reaction time 2.5 h
TABLE 2. Variations in ethyl acetate yield for Wyoming

bentonite ion-exchanged with different cations examined
under the conditions in Table 1.
Cation % molar yield
Ion-exchanged charge density of ethyl acetate
cation (charge/A3) based on acetic acid
H+ -- 31
AP+ 5.8 13
Fe 3+ 2.7 11
Cr 3+ 4-3 13
Cu 2+ 1-4 7
Na + 0.4 1
Clay catalysts for ethyl acetate 433
Increases in catalyst activity generally correspond to increased charge density of the
exchanged cation. The higher the charge density of the exchanged cation, the greater will
be the polarizing power of these cations in the interlamellar space inducing ionization of
acetic acid and any remaining solvent water molecules. The strong Br6nsted acidity of
these ion-exchanged clays has been suggested to derive, at least in part, from the enhanced
polarization of the solvent water molecules (Thomas, 1982).
AI(H20) 3+ = AI(OH) (H20) 2+ + H + (2)

Thus the best catalyst might be expected to be H-bentonite by a large margin because this
catalyst would not only provide a more polarizable interlamellar environment but also
H3 O+ cations to increase Br6nsted acidity,
Effect of pre-reaction heat treatment on the activity orAl-bentonite

When Al-bentonite catalyst was dried above the usual temperature (80~ in air for 4 h)
prior to reaction, the yield of ethyl acetate increased. Fig. 2 shows that the maximum
catalyst activity of 21% ethyl acetate was achieved by drying at 200~ XRD examination
showed that the d00, spacing of this catalyst was the same as that of the catalyst dried at
80~ Thermogravimetric analysis indicated that the catalyst dried at 200~ still
contained ~ 3 % wt/wt water which corresponds to less than half the maximum water
content of the mono-layer spacing.
It is not clear what causes this increased catalyst activity. A clay becomes more acidic as
it is dehydrated (Mortland et al., 1968; Frenkel, 1974), and the increased activity of the
Al-bentonite dried at 200~ can be attributed to increased Brfnsted acidity produced by
the same ionizing effects of the highly charged cations operating on less solvent water
molecules (equation 2). However, acetic acid and ethylene molecules are thought to fill
interlamellar space during reaction and replace most, if not all, of the water molecules; the
interlamellar environment of the differently heated clays under reaction conditions should
thus be similar, assuming the interlamellar spacing is the same, and similar results might be
expected.
50
40
30-
\
~ 20-
10-
i i / i
100 200 300 40O
Catalyst drying temperature (~
FIG. 1. Variation in molar yield of ethyl acetate from acetic acid with differentpre-reactionheat
treatments. --Al-bentonite, -H+-bentonite.
434 R. Gregory et al.
With drying temperature above 200 ~C, further decreases in intercalated water molecules
cause the edges of the lamellar structures to collapse irreversibly, and access to the
interlamellar sites is therefore lost. At even higher temperatures (300~ total lamellar
collapse occurs, leaving only exposed surface activity. This suggests that the bulk of the
reaction is occurring in interlamellar space, since when this is denied to the reactants
catalyst activity is drastically reduced.
H-bentonite behaved in a similar manner to the Al-bentonite catalyst but the maximum
catalytic activity was displaced to lower drying temperatures (Fig. 1). Drying at 200~
was sufficient to produce a collapsed catalyst which gave a 5% yield of ethyl acetate.
Selectivity to ethyl acetate

All cation-exchanged bentonites examined in this work showed greater than 99%
selectivity for conversion to ethyl acetate. The ethylene gas remaining in the autoclave after
reaction was not examined but there was no evidence of any other ethylene-derived
products in the liquid products in which some ethylene was dissolved.
Mechanism for formation of ethyl acetate

The bulk of the reaction between ethylene and acetic acid occurs in the interlamellar
spaces between the clay layers. This has been shown to be the case because collapsed
catalysts with no interlamellar spaces have drastically reduced activity. In the conditions
used in this work, the catalyst is stirred in liquid acetic acid containing dissolved ethylene
which is in equilibrium with the gas and vapour phase. The acetic acid is believed to largely
replace the bulk of intercalated water present in the fresh catalyst before the reaction
commences. The ethylene molecules are then free to enter and leave the highly polarized
interlamellar regions where reaction occurs.
The reaction is catalysed by Br6nsted acidity. A hydrogen ion from a Br6nsted acid site
on the clay (see equation 2) adds to ethylene to give an ethyl carbocation (equation 3). In
the highly polarized acetic acid environment this carbocation reacts to give ethyl acetate
(equation 4). The Lewis acid sites on the clay will aid polarization of the acetic acid, which
could allow direct reaction with ethylene leading to an ion-pair intermediate as shown in
equation 5.
+
CHz=CH z + H + ~ CH3CH 2 (3)

CHa~H2 + CH3COOH = CH3COOC2H 5 + H + (4)
+ o
CH 2 H CH 3 ~ CH2CH 3 + O ~ C H s (5)
The proposed mechanism is consistent with increased catalytic activity observed with
increased charge density of the exchanged cations, giving greater polarization of acetic acid
and increased Br6nsted acidity. Also, with hydrogen bentonite an additional source of
protons is provided.
Hydrogen- and Al-bentonites recovered from several reactions were shown by Raman
spectroscopy to have very small amounts of low-molecular-weight polyethylene deposited
on the catalyst. It is likely that polyethylene is formed on both the external and
interlamellar surfaces; in a continuous reaction this could build up and block reactant
Clay catalysts f o r ethyl acetate 435
access to reactive interlamellar sites and lead to catalyst deactivation. The mechanism
leading to polyethylene formation involves ethyl carbocation addition to ethylene followed
by further ethylene addition (equation 6).
CH3~H2 C.~=CH2 + C.2=CH~ +
CH3 (CH2)2CH 2 , CH3(CH2)4CH 2 (6)
This reaction might also be expected to produce butyl and hexyl acetates by reaction of
intermediate carbocations with the more a b u n d a n t acetic acid (equation 4) but, even if
present, the amounts produced were too small to be observed by gas chromatographic
analysis of the liquid reaction products. Thus it is believed that ethylene oligomerization is
only a very minor side reaction.
CONCLUSION
This work has shown that W y o m i n g bentonites exchanged with cations of high charge
density are efficient and selective catalysts for the production o f ethyl acetate from ethylene
and acetic acid. The reaction occurs in the interlamellar space where it is p r o p o s e d that
strong Br6nsted acid sites on the clay coupled with highly polarized reactants lead to the
formation of ethyl acetate.
ACKNOWLEDGMENTS
The authors wish to thank the British Petroleum Company plc for permission to publish this paper.
REFERENCES
BALLANTINE J.A., DAVIES M., PURNELL H., RAYANAKORNM., THOMASJ.M. & WILLIAMSK.J. (1981a)
Chemical conversions using sheet silicates: Novel interlamellar dehydrations of alcohols to ethers and
polymers. J. C. S. Chem. Comm. 427-428.
BALLANTINE J.A., PURNELL H., RAYANAKORNM., THOMAS J.M. & WILLIAMSK.J. (1981b) Chemical
conversions using sheet silicates: Novel intermolecular elimination of ammonia from amines. J. C. S.
Chem. Comm. 9-10.
BALLANTINEJ.A., DAVIESM.E., PURNELLH., RAYANAKORNM., THOMASJ.M. & WILLIAMSK.J. (1981c)
Chemical conversions using sheet silicates: facile ester synthesis by direct addition of acids and alkenes. J.
C. S. Chem. Comm. 8-9.
FRENKELM. (1974) Surface acidity of montmorillonites. Clays Clay Miner. 22, 435-441.
MORTLANDM.M. & RAMANK.V. (1968) Surface acidity of Smectites in relation to hydration, exchangeable
cation and structure. Clays Clay Miner. 16, 393-398.
THOMASJ.M. (1982). Sheet silicate intercalates: New agents for unusual chemical conversions. Pp. 55-99 in:
Intercalation Chemistry (M. S. Whittingham & A. J. Jacobson, editors). Academic Press, New York.
HETEROGENEOUS AZEOTROPIC DISTILLATION
Heterogeneous azeotropic distillation is a widely practiced process for the dehydration of a wide
range of materials including acetic acid, chloroform, ethanol, and many higher alcohols. The
technique involves separating close boiling components by adding a third component, called an
entrainer, to form a minimum boiling, normally ternary azeotrope which carries the water
overhead and leaves dry product in the bottom. The overhead is condensed to two liquid
phases; the organic, "entrainer rich" phase being refluxed while the aqueous phase is decanted.
Given the non-idealities, the phase splitting, the distillation boundaries present, and the possible
existence of multiple steady states in such a system, columns like these can be extremely
difficult to simulate and to operate. A systematic approach to the problem can save you many
headaches.
When designing such systems, keep the following points in mind:
1. You need to start with two triangular plots: The residue curve map and the binodal plot. The
residue curve map should have the liquid phase envelope superimposed. The binodal plot
should be at anticipated condenser conditions.
2. The key feature of feasible heterogeneous azeotropic distillation is that entrainers and top
tray vapor compositions are selected to generate liquid-liquid tie lines which straddle at least
one of the distillation boundaries dividing the two regions containing the two components to
be separated. In this way, the "jump effect" can be exploited, whereby each column is
provided with a feed composition in the required (different) distillation regions. This is why
the condenser must be two-liquid phase and we reflux the organic phase while decanting
the aqueous phase.
3. Distillation boundaries in homogeneous mixtures cannot be crossed by residue curves, and

for all practical purposes they cannot be crossed by the steady-state liquid composition
profile in a distillation column either. Therefore, in order to isolate two pure components
which lie in two different distillation regions, it is necessary to have two different feed
compositions (one from each of the two regions) and two distillation columns. What Doherty
and Caldarola (1985) show is that such an arrangement is impossible to construct by
external recycles alone.
4. The distillate and bottoms product must lie on the same residue curve.
5. The feed, distillate, and bottoms product must be colinear; i.e., all lie on the same straight
material balance line.
6. All feed to the column (reflux, makeup, and process feed) should be entered near the top of
the column.
7. The composition of the vapor leaving the top tray must be near but not necessarily at the
ternary azeotrope.
8. If at all possible (and it generally is possible) the column should be operated such that only
one liquid phase exists on the stages. Since the condenser must be operated in the
heterogeneous region, this means that the vapor coming from the top tray must be in
equilibrium with a single liquid phase, but must condense to two liquid phases. This narrows
the selection of top tray vapor compositions considerably and in fact can only be achieved
by careful manipulation of the condenser operating conditions and/or a mix of the decanter
organic and aqueous phases in the reflux.
For minimum boiling, heterogeneous azeotropic systems, this can be accomplished by

either adding water to the decanter in order to shift the overall composition into the two-
liquid phase region, or by lowering the temperature of the condensate in order to enlarge the
two-liquid phase region enough to encompass the distillate composition.
9. It is important to note that the liquid boiling envelope is not a simple liquid-liquid binodal
curve at a fixed temperature, but the projection of the heterogeneous liquid boiling surface
onto the composition base plane. This is critical because the top tray equilibrium liquid
composition must lie outside the liquid boiling envelope. It is not enough to lie outside the
condenser binodal plot heterogeneous envelope.
10. The composition of the two-liquid phases generated in the condenser must be taken from tie
lines on a binodal plot calculated at condenser conditions, not top tray conditions.
11. The relative proportions of the two-liquid phases in the condenser, φ, is given by the lever
rule;
ye, i - x aq, i
φ =
ye, i - x org , i
12. The vapor composition in equilibrium with a (liquid) point on a residue curve must lie on the
tangent to the residue curve. For homogeneous systems, each residue curve has an
associated vapor boil-off curve, and they are related by this tangency condition. However,
in the heterogeneous region there is only one vapor boil-off curve, namely, the vapor line.
Therefore, the vapor composition in equilibrium with a point on a heterogeneous residue
curve lies at the intersection of the tangent to the residue curve and the vapor line.
Please note that in the two-liquid phase region, the vapor line lies very close to the
heterogeneous distillation boundary. However, these two curves coincide exactly only when
the distillation boundary is linear. In all other cases, the vapor line must lie to the convex
side of the distillation boundary as required by the tangency condition.
All liquid compositions lying on the liquid boiling envelope will produce equilibrium vapor
compositions on the vapor line. As the liquid composition moves away from the liquid
boiling envelope, into the homogeneous region, the corresponding equilibrium vapor
composition moves off the vapor line. However, the cusp in the vapor surface on either side
of the vapor line is normally quite steep.
13. Within certain ranges of column specifications, heterogeneous azeotropic distillation

systems exhibit multiple steady states. If these steady states are in close proximity, they
frequently cause erratic behavior in the column. This of course makes the column hard to
control.
14. Many heterogeneous azeotropic distillation systems show a very high sensitivity to small
changes in the operating conditions or requirements. To mention just a few;
• Small changes in bottoms products purity specs can significantly impact the column
temperature profile and entrainer requirements.
• Small changes in the reflux ratio can dramatically change the temperature profile.
• Small fluctuations in pressure can move the overhead composition outside the
heterogeneous region, thus causing column failure.
• Small losses of decanter interface can cause the entire column sequence to shutdown.
ETHANOL-WATER-nPENTANE EXAMPLE
Consider the separation of ethanol and water using n-pentane as the entrainer. In this system
all three binaries form minimum boiling azeotropes and a heterogeneous, minimum boiling
azeotrope (low boiler) is formed by the ternary.
Assuming the thermodynamic model has been properly set up (the topic of another discussion),
we should begin by looking at a residue curve map and a binodal plot for the system. The
residue curve map should have the liquid boiling envelope superimposed. Together the two
diagrams should look like this:
Residue Curve Map, N-Pentane/Ethanol/Water by NRTL
0.9
0.8
0.7
Mole Fraction Ethanol
0.6
0.5
0.4
0.3
0.2
0.1
0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Mole Fraction N-Pentane
As you can see the map has distillation boundaries which cannot be crossed with conventional
distillation. These boundaries partition the system into three regions. If the feed is in region one,
a conventional distillation system will drive the ternary azeotrope to the top and pure water to the
bottom. If the feed is in region two, the azeotrope will still go to the top but pure n-pentane will
come out the bottom. Likewise, a feed in region three will produce the azeotrope at the top and
pure ethanol out the bottom. These are the best splits that can be produced.
Obviously, then to dehydrate ethanol we want to operate in region three. Ethanol and water will
come in at the binary azeotrope (89.5% ETOH, 10.5% H2O), but by controlling the amount of
benzene used, and by grouping all feeds near the top of the column, we can force the combined
feed into region three.
We don’t actually need or even want the vapor leaving the top tray to be right at the azeotrope.
Not only would this require unnecessary costs (stages and/or reflux), but it will cause multiple
liquid phases to form on the top trays of the column. This can make operations difficult.
Therefore, we want to produce a tops vapor which is close enough to the ternary azeotrope to
phase split in the condenser but not on the trays. In other words, we want the composition of
the vapor leaving the top tray to be such that its equilibrium liquid has a composition outside the
two-phase region, but the vapor composition itself is inside the two-phase boundary. This
leaves us with a narrow range of choices, all lying near the two-phase boundary on the binodal
plot.
PRELIMINARY MATERIAL BALANCE:
Assume the following:
Column feed = 242 lbmoles / hr. Ethanol and 40.58 lbmoles / hr. water
Column pressure = 50 psia
Condenser Temperature = saturated at 44 psia
Ethanol purity is to be 99.99%
We can now use the residue map and the binodal plot to do a preliminary material balance
around the column.
Step 1. Find the compositions of the top tray vapor, the condenser aqueous phase, and the
condenser organic phase.
Given that we want essentially pure ethanol as a product, our first task is to "select" the vapor
composition to go out the top tray. The composition must meet the following criteria:
(i.) The liquid in equilibrium with the selected vapor must be single phase at system
conditions.
(ii.) The vapor must condense to two liquid phases at condenser conditions.
(iii.) The composition of the two liquid phases which form in the condenser, must lie in different
distillation regions; one aqueous (to be decanted), the other organic (to be refluxed).
Only those compositions in the region of the shaded box will meet these criteria (see figure 1).
An exploded view of this area is shown in figure 2. The heavy black line represents the two
liquid phase boundary. The dotted lines connect acceptable vapor-liquid equilibrium
concentrations. The point in the two-phase region represents the possible top tray vapor
composition, and the point in the one liquid phase region is the composition in equilibrium with
that vapor.
In order to actually generate this vapor in the column, it will be necessary to reflux some of the
decanter aqueous liquid.
Since these are preliminary calculations and criteria (i) has the smallest impact on the overall
material balance, we will not try to satisfy this condition just yet. Instead we will focus on criteria
(ii) and (iii). These can be satisfied by picking a tie line that passes through the shaded area of
Figure 1.
As you can see such a tie line is not unique, so we must choose one that looks "best". The
closer to the azeotrope we get, the harder it will be to satisfy criteria (i) later on and the more
stages we will require. The closer to the two phase boundary we get, the greater the required
reflux. To start let’s pick tie line "A" shown. This means that any of the compositions from
points 1 to 3 can be chosen as our top tray vapor compositions.
Close the point f just inside region three as our top tray composition. This composition is
82.665% n-pentane, 12.33% ethanol, and 5.01% water.
The end point compositions of tie line "A" (from Table 1) are:
Aqueous phase = (0.43% P, 23.81% E, 75.76% W)

Organic phase = (87.88% P, 11.6% E, 0.52% W)
Thus,
Top Tray Left Phase Right Phase
Pentane 82.756% 0.43% 87.88%
Ethanol 12.326% 23.81% 11.60%
Water 5.018% 75.76% 0.52%
(mole percents)
Step 2: Find the flowrates of the top tray vapor, the reflux, and the distillate (decant).
Since all the water must go out the top of the column, we can use the aqueous phase
composition to determine the distillated flowrates.
DISTILLATE FLOWRATES:
Water Flow Out = 40.58 lbmoles / hr.
Ethanol Out = 23 .81

∗ 40. 58 = 12 .753 lbmoles / hr.
75 .76
n-Pentane Out = 0 .43

∗ 40.58 = 0 .23 lbmoles / hr.
75 .76
Total Distillate Flow = 40.58 + 12.753 + 0.23 = 53.563 lbmoles / hr.

The lever rule says:
Reflux Flow Reflux Flow ye, i - x aq , i

φ = = =
Distillate Flow 40.58 lbmoles / hr. ye, i - x org , i
Graphically, this means that:
flow the distance point 1 point f

φ = =
Distillate flow the distance point f point 4
Where point is the location of the feed composition.
Using the n-pentane concentrations we get
.82656 − .0043 .82226

φ = = = 15.74
.82656 − .8788 .05224
We can check this using the ethanol concentrations:
.12326 − .2381 − . 11484

φ= = = 15. 82 OK.
.12326 − .116 .00726
Therefore,
Total Reflux Flow = 53.563 x 15.74 = 843.08162 lbmoles / hr.
Pentane = 843.08 ∗ .8788 = 740.90 lbmoles / hr.

Ethanol = 843.08 ∗ .116 = 97.80 lbmoles / hr.
Water = 843.08 ∗ .0052 = 4.58 lbmoles / hr.
843.08 lbmoles / hr.
Flow to condenser = 843.08 + 53.563 = 896.643 lbmoles / hr
Now check top tray compositions:
896.643 ∗ .8266 = 741.17 lbmoles / hr. vs. 740.9 + 0.23 = 741.13 lbmoles / hr.
n-Pentane makeup = n-Pentane out in distillate = 0.23 lbmoles / hr.
Step 3: Calculate the ethanol out the bottom:
Ethanol in bottoms = 242 - 12.753 = 229.247 lbmoles / hr.
Step 4: Calculate the overall material balance.

Computed Binodal Curve in Mole Percent:
(1) = Water
(2) = Ethanol
(3) = N-Pentane
Left Phase Right Phase

(1) (2) (3) (1) (2) (3)
99.976 0.000 0.024 0.180 0.000 99.820
94.500 5.445 0.055 0.272 4.046 95.682

89.500 10.395 0.105 0.352 6.827 92.821
84.500 15.315 0.185 0.423 8.938 90.639
79.500 20.195 0.305 0.484 10.577 88.938
74.500 25.023 0.477 0.538 11.910 87.552
69.500 29.786 0.714 0.586 13.064 86.350
64.500 34.466 1.034 0.633 14.128 85.239
59.500 39.046 1.454 0.679 15.169 84.152
54.500 43.499 2.001 0.728 16.236 83.036
49.500 47.797 2.703 0.781 17.369 81.851
44.500 51.898 3.602 0.839 18.604 80.556
39.500 55.751 4.749 0.907 19.982 79.111
34.500 59.281 6.219 0.985 21.553 77.462
29.500 62.378 8.122 1.080 23.384 75.535
24.500 64.873 10.627 1.200 25.585 73.215
19.500 66.479 14.021 1.359 28.344 70.296
14.500 66.649 18.851 1.596 32.046 66.358
9.500 64.091 26.409 2.028 37.683 60.289
6.832 60.403 32.765 2.504 42.500 54.996
5.010 55.866 39.124 3.167 47.500 49.333
3.923 51.748 44.329 3.938 51.748 44.315
THEREFORE,
VENT
CONDENSER
REFLUX
C5 MAKEUP
0.23 lbmoles/hr nC5 DECANT
0.23 lbmoles/hr nC5
12.75 lbmoles/hr Ethanol
COLUMN 40.58 lbmoles/hr Water
FEED
242 lbmoles/hr Ethanol
40.58 lbmoles/hr Water PRODUCT
229.25 lbmoles/hr Ethanol
MASS BALANCE
Stream Moles In Moles Out
C5 Makeup 0.23 nC5
Feed 242.00 ETOH

40.58 H2O
Decant 0.23 nC5

12.75 ETOH
40.58 H2O
Product 229.25 ETOH
Total 282.81 282.81

Batch Reactor Systems Technology Symposium
Teesside, October 2001
DYNAMIC MODELLING
OF
BATCH REACTORS & BATCH DISTILLATION

by
John E. Edwards
jee@pidesign.co.uk
Download available from www.pidesign.co.uk
P & I Design Ltd MNL034 10/01

2 Reed Street, Thornaby, UK, TS17 7AF Page 1 of 25
Tel: 00 44 (1642) 617444
Fax: 00 44 (1642) 616447
www.pidesign.co.uk
Dynamic Modelling of
Batch Reactors and Batch Distillation
Contents
1.0 Introduction
2.0 Dynamic Modelling Considerations

2.1 Heat Transfer
2.3 Control System Considerations
3.0 Equipment Configurations

3.1 Direct Jacket Heat/Cool
4.0 Performance Characteristics
5.0 Dynamic Batch Distillation

5.1 Operational Constraints
5.2 Mass and Energy Balances
5.3 Parameter Specification
5.4 Dynamic Model Formats
Appendices
I Useful Heat Transfer and Reaction Kinetic Data

II Control Loop Tuning
III Reactor Time Constant Estimation
References

2. J. Wilday and J. Etchells, “Workbook for Chemical Reactor Relief System Sizing”,
HSE Contract Research Report 136/1998.
3. J.G. Ziegler and N.B. Nichols, “Optimum Settings for Automatic Controllers”, Transactions
of the American Society of Mechanical Engineers, Volume 42, pages 759-768, 1942.
4. J.E.Edwards, “Relief and Blowdown in Batch Processes”, European ChemCAD Symposium
1999 (Available as download www.pidesign.co.uk).
5. J.E.Edwards, “Process Modelling & Control of Batch Reactors in the Fine Chemicals
Industry”, UK ChemCAD Seminar 2000 (Available as download www.pidesign.co.uk).
6. F. Bondy and S. Lippa, “Heat Transfer in Agitated Vessels”, Chemical Engineer, 1983.
7. U.M. Diwekar, “Batch Distillation”,Taylor & Francis, 1996.
8. R.H. Perry and D. Green, “Chemical Engineers’ Handbook”, 6th Edition, 13-82 to 13-90,
McGraw-Hill, 1984.
9. I. Smallwood, “Solvent Recovery Handbook”, Edward Arnold, 1993.
10. J.R. Backhurst, J.H. Harker and J.E. Porter, “Problems in Heat and Mass Transfer”, pages
190 – 197, Edward Arnold, 1985.
11. J.E.Edwards, “Process Modelling Selection of Thermodynamic Methods”, UK ChemCAD
Seminar 2000 (Available as download www.pidesign.co.uk ).
MNL034 10/01
Page 2 of 25
1.0 INTRODUCTION
Batch processes are used extensively in the manufacture of relatively small volume products
with relatively high value. These processes are frequently carried out in production facilities
intended for multi-purpose use.
The achievement of stable and reproducible operating conditions is important in order to

achieve the required product purity, yield and cycle times to satisfy the commercial
requirements and relevant regulatory authorities.
Batch processes are inherently transient in nature and the capability to demonstrate
dynamically the adequacy of the equipment design and performance provides a powerful
design tool. Dynamic modelling can prevent costly mistakes prior to start up. Once a process
model signature has been validated against real plant performance the dynamic model can
be used as a diagnostic tool to identify operating problems.
This paper reviews the basic techniques for dynamic modelling the process and control of
batch reactors and batch distillation systems using the Chemstations integrated range of
software which is supported by an extensive component physical property database and
thermodynamic options.
The power of this database is demonstrated below where the relative merits of the heat
transfer fluids under consideration can be rapid ly presented without wasting design time.
These plots alert the designer to the benefits and disadvantages of the respective fluids
which otherwise could be missed. For example note the difference in liquid specific heats
between water and thermal fluids being a ratio factor varying from 2.8 to 1.8, quite
significant.
MNL034 10/01
Page 3 of 25
2.0 DYNAMIC MODELLING CONSIDERATIONS
2.1 Heat Transfer
The fundamental equation for heat transfer across a surface is given by:
Q = U A ∆Tm
The mean temperature difference ∆ Tm for a batch reactor with contents temperature T
and utility inlet and outlet temperatures t1 and t2 is approximated by:
(t1 + t 2)
∆ Tm = T −
2
The overall heat transfer coefficient U is the sum of individual resistances as follows:
1 1 1 1 1 1
= + + + +
U hi hfi k x ho h fo
The agitated batch reactor inside film coefficient hi is predicted using the Seider-Tate
equation where C, p, and q are constants derived empirically for the agitation system which
are available from manufacturers and is defined as follows:
Nu = C Re0.667 Pr p (ηi ηw )
q
Nu Nusselt number
Re Reynolds number
Pr Prandtl number
η i process side viscosity
η w process side viscosity at the wall
The reactor wall thermal conductivity k when considering glass lined equipment considers
the glass thickness xg and metal wall thickness xm with the appropriate thermal
conductivities for glass kg and metal wall km to give the following expression:
xm + xg
k = where x = xm + x g
xg k g + xm k m
The outside film coefficient ho depends on the type of heat transfer surface design namely
external jacket(s) with or without mixing nozzles, external half coil(s) or internal coil(s).
The film coefficient is a function of the Nu, Re and Pr numbers in the conventional form
with the empirical parameter constants depending on the type of arrangement used.
The inside fouling coefficient hfi and outside fouling coefficient hfo values are determined
by practical experience and there is extensive literature available on this subject. The
combined fouling coefficient hf is given by:
hfi hfo
hf =
hfi + hfo
MNL034 10/01
Page 4 of 25
2.1 Heat Transfer
The Chemstations CCReACS software allows data entry of all the essential thermal design
parameters discussed above. The program will calculate film coefficients dynamically at the
prevailing process conditions or user defined film coefficients may be entered.
A powerful time saving data entry feature allows the user to select the size and type of
reactor to be used in the model and the relevant dimensions will be entered into the input
table automatically. The data entry screens for the reactor are shown below. It can be seen
that these are in Windows format making them very efficient and easy to use.
Stirred batch reactors, with coils or external jackets, exhibit thermal lags due to the heat
capacities of the reactor, reaction mix, jacket contents and jacket services and circulation
system dead time. The utility side film coefficient will become controlling if turbulent
conditions are not established by using an adequate circulation rate together with inlet
mixing nozzles on jackets. The program provides details of the number of mixing nozzles
and the recommended circulation rate.
The thermal conductivity of the reactor materials of construction have a significant effect on
the wall temperatures which can limit cycle times. Extreme temperature differences can
result in product quality problems on certain processes.
The heat removal capability is a function of the resistances to heat transfer, the temperature
difference and the heat transfer area. A thermal runaway (increasing reaction temperature
increases rate of reaction) will occur if the heat cannot be removed fast enough further
accelerated by a reduction in heat transfer area due to a decrease in reactor contents. It may
not always be possible to design for stability where not enough heat transfer area is available
for the design temperature difference. However, stability will be assured if heat is removed
by boiling one or more of the components since this tends to make the system isothermal.
MNL034 10/01
Page 5 of 25
The molecularity of a reaction is the number of molecules of reactant(s) which participate

in a simple reaction consisting of one elementary step.
Unimolecular
one molecule decomposes into two or more atoms/molecules → B+C
A→
one molecule isomerizes into a molecule with a different structure →B
A→
Bimolecular
two molecules can associate → AB
A+B→
two molecules can exchange → C+D
A+B→
Arrhenius rate law states that the rate of a chemical reaction increases exponentially with
absolute temperature and is given by
 −Ea 
k = A exp  

R T 
Where R=universal gas constant J / °K mol

Ea =activation energy J / mol
A=frequency factor or pre-exponential factor s-1
The values of Ea and A for any reaction can be determined experimentally by measuring k
the rate of reaction at several temperatures and plotting on logaritmic scales
 Ea    
ln k = ln A −   = ln A −  Ea  1 
  R  T 
R T    
Representing a plot of ln k vs 1/T with a slope Ea /R and intercept of ln A
The kinetic data can be entered for single or multiple reactions in the screen shown below:
MNL034 10/01
Page 6 of 25

Exothermic reactions require a detailed understanding of the reaction kinetics to provide

reaction rate and heat of reaction which should be determined by screening tests using the
appropriate calorimeter.(2)
The heat removal requirement depends on the type of reaction. Vapour pressure systems
with reaction at the reflux temperature are referred to as a tempered reaction system due to
heat removal by latent heat reducing the heat removal requirement for the jacket/coil cooling
system.
Gassy systems generate a permanent gas and require total heat evolved to be absorbed by the
jacket/coil cooling system.
Hybrid systems are a combination of the previous two reaction types and can result in a
significant emission of volatile organic compounds from the overhead condensing system
due to inerts.
The reaction rate (1) depends on the reaction order where a first order reaction conversion
varies with time and a second order reaction conversion varies with square of the reactant
concentrations. First order reactions have the highest rate where the conversion is least
i.e. at time zero.
The reaction rate can be limited by adding the reactant continuously at a controlled rate to
ensure heat of reaction rate does not exceed the heat removal capability of the system.
Some reactions are carried out with all the reactants charged i.e. “all on board”. Their
reactions are frequently carried out at total reflux which enhances the system heat removal
capability.
Predicting the physical properties of the reaction mix during various steps in the process due
to composition and temperature changes can have a significant effect on the reactor
performance.
When processing flammable solvents it is standard practice to eliminate explosive mixtures

by establishing and maintaining an inert atmosphere in the reactor. Inerting systems can be
based on pressure balance or continuous flow. However, when carrying out reactions at
reflux the inert flow should be reduced/eliminated to minimise volatile organic compounds
(VOCs) emission to the environment. Some reactions involve the evolution of non
condensable compounds which will become saturated with VOCs in proportion to the
component vapour pressures at the condenser exit temperature and pressure.
The presence of non condensables in the condenser results in a significant increase in the
thermal resistance which can result in up to half the heat transfer area being required for the
last zone alone. Chemstations software module CCTHERM allows the modelling of this
process situation.
MNL034 10/01
Page 7 of 25
2.3 Control System Considerations
The conventional control system uses cascade control with the reactor contents temperature
(master/primary) controller output being cascaded to the jacket/coil inlet/outlet temperature
(slave/secondary) controller set point.
This arrangement ensures disturbances in the jacket/coil loop are corrected by the secondary
controller before they can influence the primary controller. The secondary loop thermal time
constant must be less than the primary loop thermal time constant.
The secondary controller is normally a Proportional only controller as Integral Action Time
will slow the response. A proportional band of < 25% is typical. When carrying out boil up
control, where the temperature difference between jacket/coil and reactor contents is set by
by controlling jacket/coil inlet temperature, Integral Action is required to eliminate offset.
The primary controller is normally three mode (Proportional + Integral + Derivative).
Temperature measurement is invariably by resistance sensor in conjunction with Smart

transmitters which allows considerable flexibility when setting ranges. There is hardly any
thermal lag associated with the sensor, however, there can be significant thermal lags
associated with the thermowell if incorrectly designed or installed which can lead to an
uncontrollable system. Designs are available which ensure fast response and should be
adopted.
The set up screen for the controller is shown below. The controller UnitOp provides the
facility for proving the suitability of a particular control configuration and for optimisation
of the controller settings dynamically.
MNL034 10/01
Page 8 of 25
2.3 Control System Considerations (Cont)
The selection of a control valve with the appropriate operating characteristics is essential for
satisfactory control loop performance. A valve has two characteristics namely the inherent
characteristic (relationship between flow and stroke at constant ∆P) and the operational
characteristic where the inherent characteristic is modified by the process pressure
conditions. An equal % valve operating characteristic tends towards a linear characteristic as
∆P max/∆P min increases. A linear valve operating characteristic tends towards a quick
opening characteristic as ∆P max/∆P min increases.
Control valve characteristic used is normally equal % though situations may arise where a
linear characteristic provides better control. The operational characteristic of a valve can
also be modified by controller output signal characterisation using various techniques.
Control valve actuators should be pneuma tic with positioners fitted. The calibration for split
range operation of the valves should be achieved at the positioners, not with scaled multiple
controller outputs, to ensure loop integrity is maintained.
There are several methods available for control loop tuning. The Ziegler and Nichols(3) is
commonly used and involves establishing the proportional band at which the process begins
to oscillate at constant amplitude as shown below. Control parameters are then set based on
these values. Refer Appendix III for details of the method.
Condenser Model Period Tu Determination Condenser Model Ziegler Nichols Tuning Method
PB 88% IAT 6.1m Based on Tu of 7.3m
PBu 40% Tu 7.3m
50
40
Temperature(°C)
40
30
Temperature (°C)
30
20 0.122h
20
10
10
0
0
-10
-10
-20
-20
0 0.2 0.4 0.6 0.8 1
0 0.2 0.4 0.6 0.8 1
Time(h)
Time (h)
MNL034 10/01
Page 9 of 25
3.0 EQUIPMENT CONFIGURATIONS
3.1 Direct Jacket Heat / Cool
These systems involve the connection of the appropriate supply and return services directly
to the reactor jacket/coils. There are many arrangements in use from total manual control to
full automatic control involving forced circulation with steam/water mixing facilities.
Systems are in use providing operating ranges from –20°C to 180°C with ethylene/glycol
mixes, water and steam as services. Ethylene glycol mixes should not be used above their
boiling point.
The scheme below indicates the basic system with automatic control of the steam and
cooling water services. The changeover between heating and cooling modes can be done
manually or automatically involving a complex sequence of valve switching operations
involving time. The changeover is not seamless as with a single fluid system and requires
careful consideration if used on exothermic reactions. The heat up and cool down curves
demonstrate the fast response of these systems which can lead to thermal shock problems
with glass line equipment.
BATCH REACTOR JACKET SERVICES

BASIC HEAT/COOL CONTROL SYSTEM
6.3 M3 GLASS LINED REACTOR OVERHEAD

14
15 10
STEAM TC COOLING WATER

9 barg 3 6 5 RETURN
1 2 3 13 12
4 1
11
9
COOLING WATER TC
7 10 5
SUPPLY 4 CONDENSATE
2
7 8 9 6
MNL034 10/01
Page 10 of 25
3.1 Direct Jacket Heat / Cool (Cont.)
Ciba Geigy and Wiegand developed a steam jet heater providing a wide range of heating
duties with a single phase in the operating range 5°C to 180°C. This arrangement requires
careful design in relation to air removal/expansion/pressurisation facilities and service
returns from high operating temperatures require special automatic blowdown facilities.
A simplification of this scheme is shown below
BATCH REACTOR JACKET SERVICES

SINGLE FLUID HEAT/COOL SYSTEM
STEAM / WATER MIXING
6.3 M3 GLASS LINED REACTOR
13 OVERHEADS
14 9
STEAM
9 BARG
12 2 1
8 3
3
CONDENSATE
7 11
8
7
TC
4
COOLING WATER
10 SUPPLY
6
15 5 10 9
6 5
2 COOLING WATER
RETURN
16
These systems provide excellent thermal response due to the elimination of heat transfer lags
associated with heat exchangers. However, to provide combined heating/cooling facilities,
with the exception of the Wiegand system, requires involved automatic valve sequencing
and jacket/coil blowdown routines when changing services resulting in discontinuous
control which can cause serious operational problems when handling exothermic reactions.
Operational problems associated with these systems include cross contamination of services,
corrosion and the need for complex control routines when changing services from heat to
cool involving time lags. These systems are not always cheaper than other alternatives.
MNL034 10/01
Page 11 of 25
This system is based on the use of a single appropriate heat transfer fluid for the desired
operating range, typically –20°C to 180°C. The circulation rate is set depending on the
number of mixing nozzles and achieving the recommended nozzle pressure drop.
The coolant is directly injected into the reactor jacket/coil circulating loop and a heat
exchanger with steam is provided for heating. Changeover between heating and cooling
modes is seamless using control valves in split range. The heat transfer fluid is on the plate
side of the shell and plate heat exchanger, which provides a high film coefficient. The heat
transfer area is selected based on a reasonable LMTD at approach to service supply
temperature and is sized to ensure that reactor heat transfer is limiting. Equipment in
common use include sealless pumps and gasket free fully welded plate and shell heat
exchangers.
Thermal response on cool is excellent due to direct injection and the use of a three way
valve on the heat exchanger minimises thermal lags on heating. Adopting a three way valve
allows the steam to be applied continuously to the heat exchanger shell at full pressure
which eliminates problems associated with condensate lift/return, prevents freezing when
operating below 0°C and provides excellent linear control characteristics. These systems
require careful consideration to ensure thermal expansion is allowed throughout the loop.
On initial commissioning these systems have to be thoroughly dried out to prevent

operational problems and equipment damage. Water breakthrough due to contamination or
equipment failure will result in considerable downtime.
INDIRECT HEAT / DIRECT COOL

6.3 M3 GLASS LINED REACTOR
STEAM
10 bar
8
4 1
9
TC TC 2 SYLTHERM XLT
3
-40 C
9 8
7 1 6 12 11
6
2
REACTOR 6.3 m3
10
GLASS LINED
3
SYLTHERM XLT
23000 kg/h 5
5 7
4 SYLTHERM XLT
RETURN
13
MNL034 10/01
Page 12 of 25
The key features of this system are as for the previous system. The use of an additional heat
exchanger for cooling allows the selection of a less expensive fluid for the cooling service
which may provide cost benefits with a centralised refrigeration facility involving the use of
significant volumes of heat transfer fluid.
This system also allows for segregation of the reactor service system from other reactors
which enables rapid identification of water breakthrough problems on a facility with several
reactors.
BATCH REACTOR WITH EXTERNAL STEAM HEAT EXCHANGER
VENT
EMISSION
18 15
16
U=298.7 W/m2K
10 A= 10.16m2
8
9
20 21
STEAM NITROGEN 13
19 17
14
1
SLAVE MASTER
9
2 TC TC 1
U=1210 W/m2K 11 12 COOLANT
4 A=6.73 m2
5 7 8 11 12
3
6 open @ 20ma 7
close @ 12ma HASTELLOY C
4 10 REACTOR 1.6m3
5
6
open@12ma
close@20ma
3 DOWTHERM J
2 RECIRCULATION 16m3/h
BATCH REACTOR WITH EXTERNAL COOLING HEAT EXCHANGER
COOLANT
RETURN
1
SLAVE MASTER
12
2 U=447W/m2K TC TC 2
3 9 8
5
A=18.9m2
4 6 8 9 10 1
6
open @ 4ma
closed @ 12ma HASTELLOY C
5 COOLANT REACTOR 1.6m3
11
SUPPLY
4
7
open @12ma
closed @ 4ma
7 DOWTHERM J
3 RECIRCULATION 16m3/h
MNL034 10/01
Page 13 of 25
4.0 Performance Characteristics
Dynamic modelling provides the designer and the plant operator with the tools necessary
to study the performance characteristics of a variety of process equipment and control
system configurations. A study of the results from the dynamic models presented verify the
following inherent characteristics
Reactor Parameters
The heat transfer area / reactor volume ratio increases as the reactor size reduces. The use
of oversized reactors should be avoided and can lead to heat removal limitations.
Appendix I provides data for Carbon Steel, Stainless Steel, Hastelloy C and Glass.
The density and specific heats differences are not significant for heat transfer but the
thermal conductivity differences are. Glass lined carbon steel and Hastelloy C are similar
with stainless steel a factor 1.5 higher and carbon steel a factor of 4.7 higher.
Unbaffled jackets result in laminar flow and result in very poor therma l performance
which is enhanced by the use of baffles, dimpled jackets and inlet mixing nozzles.
When using heat transfer fluids that may have high viscosities within the operating
temperature range, mixing nozzle pressure drops may become limiting and ha lf pipe coil
constructions should be considered.
The lags associated with the utility side using thermal fluids are minimised by using forced
circulation and plate heat exchangers for fast response.
For a given set of process conditions the reactor UA is predetermined and it is important
that the external heat exchanger UA does not become limiting at approach temperature
differences. Dynamic modelling confirms the suitability of the design under all conditions.
Heat up
The maximum heat input is achieved when using steam directly on the jacket/coil side,
however this can lead to thermal shock when using glass lined equipment. The changeover
to cooling water based fluid systems requires a control sequence.
Direct steam injected circulating liquid systems avoid the thermal lags associated with
external heat exchangers and hence have superior heat input characteristics. The reduced
heat input associated with single fluid systems can lead to difficulties in achieving required
boil up rates when doing batch distillations. The only variable available to increase boil up
is the jacket/coil temperature which will be limited on water based systems.
Single fluid systems using heat transfer fluids and external heat exchangers have the
lowest heat input capability for a given temperature difference of the systems considered.
The heat input is achieved by increasing the temperature difference at a rate consistent
with thermal shock considerations.
MNL034 10/01
Page 14 of 25
4.0 Performance Characteristics (Cont.)
Heat Removal
Heat removal is normally achieved using single fluid liquid systems which will determine
the UA achievable for a given reactor system. The use of partially filled reactors is to be
avoided if possible. The heat removal is therefore determined by the operating temperature
difference which can be enhanced by operating at higher reaction temperatures or under
reflux conditions consistent with reaction kinetics.
The heat removal capability of a facility is limited by the temperature of the utility fluids
available. The heat load on any refrigeration system is to be minimised by cooling using
the higher temperature medium available such as cooling water and then switching to the
lower temperature medium when appropriate.
Heat transfer fluid viscosity effects at low temperatures can become limiting resulting in
low jacket/coil side heat transfer coefficients and high prressure drops. Selection of a heat
transfer fluid with reasonable viscosity characteristics will allow operation down to -90°C.
Boil up Rate
The boil up rates achievable with the various heating systems considered vary between
being excessive with direct steam and being limiting with indirect heat transfer fluid
systems.
The overhead condenser heat duty achievable determines the maximum boil up rate
allowed and the batch distillation process determines the minimum boil up rate to achieve
a satisfactory separation by satisfying the minimum reflux ratio requirements.
To control the boil up and wall temperature, if required, with steam requires pressure
control. To achieve the boil up rates required with single fluid systems the temperature
difference is controlled; the utility heating medium temperature needs to satisfy this
requirement.
Temperature Control
Temperature control of batch reactor systems is inherently difficult due to the thermal lags
associated with the heat transfer process. Appendix III provides a method for establishing
the thermal time constants for the different interfaces. Typical values are shown below for
heating 1000kg toluene in a 1600L Hastelloy C reactor with Dowtherm J fluid.
Reactor contents to reactor wall 15.4 min Reactor wall 3.1 min
Reactor wall to jacket contents 2.6 min Overall 21.7 min
In other words the main contribution is the reactor contents to reactor wall which increases
as reactor size increase. This is further compounded by the decrease in heat transfer area
per reactor volume ratio as the reactor size increases. This emphasises the importance of
correctly matching reactor size to the batch size as using partially filled reactors reduces
the heat transfer area as well as increasing the potential for minimum stir problems.
MNL034 10/01
Page 15 of 25
5.0 Dynamic Batch Distillation
Batch distillation techniques are used extensively in the Fine Chemicals and Pharmaceutical
Industries to achieve a variety of processing objectives. These include:-
• Removal of impurities/unwanted components from reaction mixes.

• Water removal and drying.
• Solvent change between reactio n stages on multistage syntheses.
• Concentration prior to crystallisation.
• Heat removal control for reactions at reflux.
• Solvent recovery.
The simplest form of batch distillation involves a single separation stage (represented by the
act of evaporation) which is used where a large difference in volatility exists between the
components to be separated. Such a distillation does not need a fractionating column
between the batch still (normally a stirred jacketed reactor) and the condenser. Simple batch
distillation (sometimes referred to as pot to pot) provides only one theoretical plate of
separation.
When the difference in volatility between the components to be separated is small or when
operating over narrow composition ranges a rectification section is required between the still
and the condenser. Overhead facilities are also required to provide control of reflux ratio and
layer separation when handling heterogeneous azeotropes.
In operation the system is brought to steady state under total reflux which is taken as the
start condition for simulation. Overheads are continuously withdrawn in accordance with the
reflux control strategy. Cuts are taken by switching to different receivers, following a time
or overhead composition strategy, at which point simulation conditions may be changed
whilst starting from the current condition.
Batch distillation with rectification can be operated as follows (8):-
• Constant reflux ratio, varying overhead composition.

Distillatio n is continued until the desired composition is achieved in the still or the
distillate receiver as required.
• Constant overhead composition, varying reflux ratio.

As the distillation proceeds the still is depleted of the lighter component with the reflux
ratio continually increasing. The stage is terminated at a maximum economic reflux
ratio or achieving the desired still composition. This technique can be extended to a
multi-component mixture.
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5.0 Dynamic Batch Distillation (Cont.)
• Cyclical total reflux.

The unit is operated at total reflux until equilibrium is established and then distillate is
withdrawn as total draw off for a short period of time before returning to total reflux.
This technique is useful when required to separate a light end with a lo w overhead
composition.
• Minimum time, varying reflux ratio.

This provides the most cost effective mode of operation consistent with achieving the
desired separation.
The distillation is normally operated at atmospheric pressure, however reduced pressure

operation is sometimes required to achieve the desired separation, to reduce operating
temperature for economic reasons, or when processing temperature sensitive materials. For
multipurpose operation careful consideration is required when selecting column internals to
achieve acceptable column loadings and operational turndown.
The boil up rate achievable with stirred jacketed reactors is dependent upon many factors
associated with heat transfer and has been discussed previously.
The basic techniques are reviewed for process modelling of batch distillations using
Chemstations CC-BATCH simulation package
To achieve a successful simulation an understanding of the relevant thermodynamics as

applied to the batch distillation process is essential and is reviewed elsewhere.(11)
5.1 Operational Constraints (9)
To establish the number of theoretical stages N required at total reflux to achieve a specified
separation of a binary mixture with near ideal behaviour the Fenske equation is used
.
Nminln α = ln F
 XD   1 − XS 
Separation factor F =   
 1 − XD  XS 
Where X is the mole fraction of the more volatile component and D and S represent distillate
and still compositions respectively.
These relationships can be used to form the basis of establishing performance guarantee
criteria or to establish a performance benchmark based on a given test mixture.
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The primary objective in batch distillation is to minimise the batch cycle time by
maximising the heat input and minimising the reflux ratio to achieve the required separation.
The process variables are interdependent as determined by the mass and energy balances and
the mode of operation.
The heat input for a variable top composition achieved by setting a fixed reflux ratio is given
by:-
Q = λ (SO − S1 ) R + 1 ( )
The heat input for a fixed top composition is achieved by varying the reflux ratio to maintain
a fixed top temperature at constant pressure is given by:-
( )
R1
Q = λ (SO − S1 ) ∫ f R d R
RO
Both relationships indicate that the reflux ratio must be kept to a minimum, subject to
satisfying the requirements for the desired separation specification, to optimise the heat
input.
When it has been established that a given column can achieve the requir ed separation at total
reflux it remains to determine the minimum reflux ratio Rmin .
L L R
Reflux ratio R= m= = where m is slope of the operating line
D V (R + 1)
Underwood’s equation for a binary system is given by:-
1  XD α(1 − XD) 
R min = −
(α − 1)  XS (1 − XS ) 
When XD is a high degree of purity > 0.995 mole fraction the above can be simplified to:-
1
Rmin =
( α − 1 ) XS
For a high separation factor F a minimum relative volatility of 1.5 is considered reasonable
setting a top limit of Rmin at 2 / XF.
Batch distillations are started with Rmin equal to that required for a continuous split and it
should be noted that Rmin increases as the more volatile component in the still reduces.
The overall mass balance at the top of the column yields:-

D 1
V = L + D which transposes to =
V R +1
The mass balance demonstrates (1) that the top composition is established by the D/V ratio
which is dependant on the reflux ratio.
If the D/V ratio is high, separation will be low, and withdrawal of distillate must be stopped
at a relatively high value of XD, i.e. light ends recovery will be poor.
MNL034 10/01
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If the D/V ratio is reduced to enhance recovery the distillation may consume an uneconomic
amount of time and energy. A mass balance (1, 10) on the MVC yields the following
relationship, known as the Rayleigh equation:-
 S0  XS 0  d XS 
(dS )X A = d (S XS) ln   = ∫  
 S1  XS 1  XA − XS 
The overall mass balance for the system, i.e. still and receiver, yields:-
S0 − S1 = A
A mass balance on the MVC yields the following:-
S0 XS 0 − S1 XS1 = A XA and transposing gives
S0 XS 0 − A XA A −  XS 0 − XA 
XS1 = = XS 0 XS1 S1 = S 0  
S1 S0 XA − XS1  XS1 − XA 
The batch time at constant reflux ratio is given by:-

R +1
ϑ = (S0 − S1) = λ from above for constant reflux
V V
Chemstations CC-BATCH mathematical model is based on rigorous unsteady state mass

and enthalpy balances and the phase equilibrium relationships due to those given by
Distefano.
5.3 Parameter Specification
The mass and energy balances demonstrate the interdependence of the process parameters.
Setting one process parameter (specification mode) results in all dependent parameters being
set. The setting of two independent process parameters defines the batch distillation
operational state.
First Specification Mode Second Specification Mode
Reflux ratio Distillate mass rate
Condenser duty Distillate mole rate
Distillate temperature Reboiler duty
Distillate mole fraction Boil- up mole rate
Distillate mass fraction Boil- up mass rate
A sound modelling strategy is to define the still condition by specifying the reboiler duty or
boil up rate which should be adequate to sustain the overhead condition specified, i.e. fixed
or variable composition. As the distillation proceeds, i.e. less MVC in the system, the
reboiler duty requirement will increase to sustain the same boil up rate and to satisfy the
increasing reflux ratio if operating at constant top composition. The following should be
taken into consideration when selecting specification modes.
Distillate temperature (@ constant pressure) sets distillate composition.
For constant boilup rate reflux ratio sets the distillate withdrawal rate.
Reflux ratio and distillate rate cannot be independently set and neither can reboiler duty and
condenser duty.
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5.4 Dynamic Model Formats
The flow diagram and data entry screens are shown below and are in the easy to use
Windows format. A typical result plot is shown for the distillate composition as the
distillation proceeds. Every parameter is available for plotting to allow detailed investigation
of the process. Adjustment of operational parameters and end step conditions enable an
optimised process to be established readily. Again once a process has been modelled against
actual plant operating conditions dynamic modelling provides a powerful diagnostic tool.
DECANTER
V=L+D D 2
1
V
L 2
R=L/D
1
3
COLUMN
RECEIVERS
STILL 3
MNL034 10/01
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Appendix I
Useful Reference Data
Heat Transfer Data

Acknowledgements to Pfaudler Reactor Systems for permission to reproduce this information
Thermal conductivity of glass kg = 6.9 Btu/ft2 h°F/in
Glass thickness can vary between 1 mm and 2 mm. Use 1.5mm(0.06in) thick as a good average.
Physical properties of common reactor materials are as follows
Density(kg/m3 ) Specific Heat(kJ/kgK) Thermal Conductivity(w/mK)

Hastelloy C 8690 0.423 11.1
Stainless steel 8000 0.5 16.2
Carbon steel 8000 0.4 52(360 Btu/ft2 h°F/in)
Outside film coefficient
For steam on the jacket side take an outside film coefficient of 8517 w/m2 K (1500 Btu/ft2 h°F)
For water or other fluid on the jacket side, use the Pfaudler equations or consult the circulating
nozzle leaflets.
Fouling coefficients
Fouling on inner vessel - typical value 5678 w/m2 K (1000 Btu/ ft 2 h°F)
Fouling on jacket side - typical value 5678 w/m2 K (1000 Btu/ ft 2 h°F)
Typical Agitator Constants
AGITATOR TYPE C p q RANGE
IMPELLOR 0.33 1/3 0.14 2×104 < Re < 2×106

ONE PIECE
ANCHOR 0.55 1/4 0.14 5×103 < Re < 4×104
TURBINE (6 BLADES) 0.44 1/3 0.24 200 < Re < 1× 103
LOOP 0.36 1/3 0.14 300 < Re < 4×104
CBT – TURBINE 0.48 1/3 0.14 2×104 < Re < 2×106

YRO LOCK
FBT – TURBINE 0.69 1/3 0.14 400 < Re < 3×105
PBT – TURBINE 0.62 1/3 0.14 300 < Re < 3×105
TURBOFOIL 0.55 1/3 0.14 1×103 < Re < 1× 106
MNL034 10/01
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Useful Reference Data
Typical overall heat transfer coefficients U for steam heating
XL RA60 RA60 RA84 RA96

hi
Product 3410(L) 1360(L) 2270(L) 9090(L) 13640(L)
Water 70 68 68 68 67 659
Toluene 59 55 55 55 56 232
Chloroform 60 57 57 57 57 259
Ethyl alcohol 57 54 54 53 54 213
Methyl alcohol 62 58 58 59 59 302
Acetone 62 59 59 58 58 284
Overall heat transfer coefficients units Btu/h ft2 0 F
Assumptions: glass thickness 1.5 mm

fouling steam side 3333 Btu/h ft 2 0 F
fouling process water 1000 Btu/h ft 2 0 F
fouling organic solvents 1000 Btu/h ft 2 0 F
impellor speed 90 rpm
Jacket side film coefficient steam 1500 Btu/h ft 2 0 F

water 500 Btu/h ft2 0 F
heat transfer fluid 250 Btu/h ft 2 0 F
glycol/water mix 30 Btu/h ft 2 0 F
Reaction Kinetics
Reaction Type What happens? Eact (kj/mol) A

Isomerization break π bond ≅ 234 ≅1013 (1/s)
Elimination bend bonds ≅ 200 ≅1013 (1/s)
Dissociation break bond ≅ 380 ≅10 14 – 17
(1/s)
Bimolecular break form bonds ≅ 5-30 ≅1014 (cm3 /mol s)
Recombination form bond ≅0 < 1014 (cm3 /mol s)
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Appendix II
Control Loop Tuning
When tuning control loops it is important to understand the impact the tuning parameters have on
the process.The minimum effective values are:-
Proportional Band (PB%) highest value (minimum gain)

Integral Action Time (Ti min) longest time
Derivative Action Time (Td min) shortest time (or off)
The following ground rules should be considered:-
1. Proportional Band
Wide PB (50 – 500%) on fast and noisy processes such as Flow, Liquid Pressure and
Composition.
Narrow PB (1- 50%) on slow processes such as Gas Pressure, Temperature and Vapour
Pressure.
2. Integral Action Time (Ti )

Integral action time changes the controller output at a rate proportional to the magnitude of
the error (e) and should never be set so short such that the resulting load change imposed
exceeds the load response characteristics of the process. (Consider approaching a corner too
fast).
Short Ti (0.05 – 2 min) on fast and noisy processes such as Flow and Liquid Pressure.
Long Ti (2 – 120 min) on slow processes such as Temperature, Vapour Pressure and
Composition.
Ti is unnecessary on Gas Pressure and is seldom used on Liquid Level as steady flow is
usually the required condition.
3. Derivative Action Time (Td)

Derivative Action Time changes the controller output at a rate proportional to the rate of
change of error   and as such should never be used on noisy processes such as Flow,
de
 dt 
Liquid Pressure and Liquid Level.
Td is used on Temperature, Vapour Pressure and Composition and should be set
conservatively (short Td) to protect against control instability resulting from unanticipated
T T
load changes. Td set in the range i < Td < i is considered reasonable.
4 2
4. Integral Action Time Saturation (Windup)

When a sustained error is maintained between set point and measured variable on a controller
with Ti the output is driven off scale (valve full open or closed).
Control action does not commence until the measured variable crosses the set point resulting
in overshoot.
This condition is typical of heating/cooling a batch reactor to a desired temperature and
composition endpoint control.
Controllers incorporating Proportional and Derivative modes overcome this problem.
MNL034 10/01
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5. Controller Loop Tuning Metho d
Ziegler and Nichols (3) developed the Ultimate Sensitivity Method which provides a useful
basis for control loop tuning as follows:-
1. Set the control modes to their minimum effective values.

Maximum PB ( %) Maximum Ti (min) Minimum(or off) Td (min)
2. Reduce PB whilst making small set point changes (both directions) until the measured
variable begins to oscillate at constant amplitude.
The proportional band PBu and the period Tu are noted.
3. Initial controller settings proposed are:-
Single mode P only controller PB = 2 PB u
Two mode P + I controller PB = 2.2 PB u Ti = Tu / 1.2
Three mode P + I + D controller PB = 1.6 PB u Ti = Tu / 2 Td = Tu / 8 = Ti / 4
This procedure can be used as a ‘starting point’ for tuning control systems on batch processes,
Tu being established at a stable condition. Typical periods (T u) for batch reactors vary in the
range 15 to 60 minutes.
Fine tuning involves a trade off between the conflicting requirements of heat up/cool down to
a set point, control of exothermic reactions at a set point, controlling on jacket temperature to
achieve required boil up rates and constraints associated with wall temperature requirements.
MNL034 10/01
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Appendix III
(1) (pages75to76)
Reactor Time Constant Estimation
( )
Q = h1 A T − T1 + W1 C1
dT
dt
Q = rate of heat evolution T = reactor temperature

hi = inside film coefficient T1 = wall temperature
A = heat transfer area W1 = weight of reactants
C1 = specific heat of reactants
Rearranging in the standard form we have

W1 C1 dT Q
T + = T1 +
hi A dt hi A
The thermal time constant for reactor contents to reactor wall is given by
Γ1 =
W1 C1 = W1 C1 (
T − T1 )
h1 A Q
The thermal time constant for reactor outside wall to reactor inside wall is given by
W 2 C2 L
Γ2 = =
W2 C2
(T1 − T2)
k A Q
W2 = weight of wall L = wall thickness

C2 = specific heat of wall T2 = outside wall temperature
k = thermal conductivity of wall
The thermal time constant for reactor outside wall to jacket contents is given by
W 3 C3 = W3 C3 ( − )
Γ3 = T2 Tc
h3 A Q
W3 = weight of jacket contents h3 = outside film coefficient

C3 = specific heat of jacket contents Tc = average coolant temperature
The reactor contents time constant based on the overall heat transfer coefficient U is given by
W1 C1
Γo =
U A
A study of the heat up and cool down curves the thermal response can be characterised below
Time Constant % Temperature Change

1 63.2
2 87.0
3 95.0
4 98.0
MNL034 10/01
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CHEMCAD 6.0 SIZING TOOLS
PIPES, PUMPS, METERS AND VALVES

By John E. Edwards
CHEMCAD 6.0 Sizing Tools – Pipes, Pumps, Meters and Valves
CONTENTS
Introduction …………………………………............................................................................................................................... 3
Pipe UnitOp Validation Case ……………........................................................................................................................... 5
Control Valve Liquid Sizing Tool …………………..................................................................................................................... 8
Control Valve Gas and Vapour Sizing Tool …….....................................................................................................................11
Orifice Plate Sizing Tool …………………................................................................................................................................. 13
Piping Distribution System Study ……………........................................................................................................................... 18
Pipe Network with Pump Curve ……………........................................................................................................................... 19
Relief Vent Piping Manifold Rating……………...........................................................................................................................23
Reactor Jacket Circulation Study ……………........................................................................................................................... 26
Stream Blending System Study ……………………………….................................................................................................... 30
APPENDICES
Appendix I Fluid Flow in Pipes Fundamentals
Appendix II Flow Meter Considerations
Appendix III Control Valve Logic in CHEMCAD
Appendix IV General Information
PAGE 2 OF 48
MNL 063B Issued 29 August 2008, Prepared by J.E.Edwards of P & I Design Ltd, Teesside, UK www.pidesign.co.uk
CHEMCAD 6.0 SIZING TOOLS - PIPES, PUMPS, METERS AND VALVES – INTRODUCTION
CHEMCAD simulation software provides tools for the sizing of most types of process plant and equipment. This training note
reviews the shortcut and rigorous sizing facilities available for pipes, pumps, control valves, relief valves and orifice plates. Actual
design cases are presented to demonstrate the power and flexibility of the software, which when used in conjunction with the Excel
mapping tool, provides the designer with powerful facilities.
Short cut methods for Pipes, Control Valves and Orifice Plates are accessed from the main toolbar Sizing command as shown
below:
The stream properties to be used for sizing are selected by a single mouse click on the stream in the model to be studied. In the
example shown below Stream 1, as indicated by the black square markers, has been selected.
Selecting the sizing tool required will make available the relevant data input Window, as shown below, for Pipes, Control Valves and
Orifice Plates:
PAGE 3 OF 48
INTRODUCTION
After data entry, selecting the OK command will provide the calculation results in WordPad or Excel format. When this report is
combined with the Stream properties WordPad report, obtained from “Results - Stream Properties - Select Streams”, a
comprehensive report can be created by editing in Word. The shortcut methods are suitable for use in conceptual design to
establish initial plant sizing and costing. For example, the short cut method for control valves only considers globe valves and the
critical flow and reducer correction factors need to be calculated or determined from specific manufacturers’ data.
For detailed design and specification a more rigorous approach is required involving the use of additional CHEMCAD UnitOps and
manufacturers’ sizing data. The flowsheet below shows the UnitOps for Pipes, Pumps and Control Valves which allow for a more
thorough analysis.
The main Pipe UnitOp data entry Window is shown and allows for the selection of a comprehensive range of sizing methods,
options and friction factors. The Churchill friction factor correlation is valid for the laminar, transition and turbulent flow regimes
whereas Jain is suitable for Reynolds Numbers in the range 4.0 E03 to 1.0 E08. The static head is entered using the elevation
change, where negative values are used for pipes going downwards in the direction of flow.
The Pump UnitOp data entry Window is shown and allows for the selection of a comprehensive range of operating modes, including
multiple speed line performance curves allowing for the study of variable speed applications.
PAGE 4 OF 48
CHEMCAD 6.0 SIZING TOOLS – PIPE UNITOP VALIDATION CASE
PROCESS DESCRIPTION
This validation case study has been based on the flow of 94% Sulphuric Acid through a 3 in x Schedule 40 carbon steel pipe.
CHEMCAD results are validated against an example given in www.cheresources.com/eqlength.shtml . The process conditions are
shown below:
Process Data Units Example Data CHEMCAD

Mass Flow Rate lb/h 63143
Volumetric Flow rate gpm (US) 70 70
Density lb / ft3 112.47 112.47 (Pipe Props)
Specific Gravity dimensionless 1.802
Viscosity cps 10 10 (Pipe Props)
Temperature ºF 127 127
Pipe ID in 3.068 3.068
Velocity ft / s 3.04 3.036
Reynold’s Number dimensionless 12998 12998.9
Darcy Friction Factor f (pipe) 0.02985 0.03000
Friction Factor at Turbulence ft 0.018 Not declared
Straight Pipe ft 31.5 31.5
The pipe section has 2 x 90º elbows, 1 x flow-out branch Tee, 1 x swing check valve, 1 x plug valve, and 1 x 3 in to 1 in expansion.
The contraction has been added to the model for testing purposes.
CHEMCAD MODEL
For practice you can build the model or use the model called “Sulfuric Acid” in the electronic media supplied. It is strongly
recommended that you work with a copy of this job. The model flowsheet is shown that represents the piping layout.
Enlargement in UnitOp 1 Contraction in UnitOp 3
MODEL CONFIGURATION
The key aspect of this problem is the handling of the enlargement and contraction. The fitting must be located in the 1 in pipe
section with separate Pipe UnitOps 1 and 3 included to allow for this. Locating the enlargement and contraction in Pipe UnitOp 3
gives incorrect results. Refer to Appendix I for a detailed assessment of this theory.
The plug valve L/D has been entered as a user value as the CHEMCAD
library value did not match the example data.
The Pipe Section data entry for the 3 in pipe is shown following.
The Curchill friction factor has been selected due to the application
being in the transition flow region.
CHEMCAD library has been used for pipe roughness factor.
PAGE 5 OF 48
MODEL CONFIGURATION
DATA MAPPING
The model is controlled directly from an Excel spreadsheet Sulfuric Acid. This is linked to the model using the CHEMCAD Data
Mapping Tool which is accessed from the main Toolbar. The Data Map operation is controlled by the Execution Rules.
The control spreadsheet, located in the My Simulation folder, is selected with Browse. The Data Map is shown in which the desired
Stream or UnitOp is selected, with the required parameter, and assigned an Excel cell in the control spreadsheet.
The execution rules, as set below, transfers input data to CHEMCAD at the start of the simulation and returns results at the end of
the simulation.
CHEMCAD Data Map Control

Job Execution Spreadsheet
The Excel program has a control macro, located and activated from Add Ins, installed which enables the CHEMCAD model to be
linked and controlled from the tool bar using the features shown.
PAGE 6 OF 48
RESULTS
The fitting resistance coefficients used are shown in the table together with CHEMCAD derived Leq values.
Fittings Leq /D Leq Leq (CHEMCAD) K = ft (L/D) Quantity Total Leq

90º Long Radius Elbow 20 5.1 5.1 0.36 2 10.23
Tee Flow-out branch 60 15.3 14.8 1.08 1 15.34
Swing Check Valve 50 12.8 12.9 0.9 1 12.78
Plug Valve 18 4.6 4.6(1) 0.324 1 4.6
3in x 1in Reducer None 822.7 492.6(2) 57.92 1 822.7
Total 865.6
Notes
(1) User value fitting coefficient entered into CHEMCAD
(2) The value quoted is calculated using fpipe , if ft is used value is 821.6. Refer to control Excel worksheet for further details.
The spreadsheet studies the handling of the enlargement fitting by different methods. It can be seen that there is agreement
between the different methods with the main issue being whether to use ft or fpipe to calculate Leq.
CHEMCAD predicts a line pressure drop of 12.61 psi as compared to the example line pressure drop of 11.734 using the total
equivalent length method.
CHEMCAD physical property predictions for 94% Sulfuric Acid did not agree with the example values. CHEMCAD has a feature in
the Pipe UnitOp to allow the user to enter different physical properties to the Stream values and this was used.
PAGE 7 OF 48
CHEMCAD 6.0 SIZING TOOLS – CONTROL VALVE LIQUID SIZING TOOL
TOPIC REVIEW
CHEMCAD provides facilities for the sizing of globe type control valves. The methods are based on “Control Valve Sizing” by
th
Masoneilan Company, 6 Edition, which is entirely compatible with ISA SP39.1, “Control Valve Sizing Equations for Incompressible
Fluids”. The fundamental equations are presented as follows:
The valve coefficient (Cv) metric equations for non-viscous liquid flow are given by:
ΔP < Cf (ΔPs )
2
For sub-critical flow where
Gf
C v = 1.16 q
ΔP
3
Where q liquid flow rate (m / h)
Cf critical flow factor from manufacturers’ data
Gf specific gravity of liquid at flowing temperature, water at 15ºC=1.0
∆P actual pressure drop (bar)
ΔP ≥ Cf (ΔPs )
2
For critical flow where 1.16 q Gf ⎛ P v ⎞⎟
Cv = ΔPs = P1 − ⎜⎜ 0.96 − 0.28 Pv
Cf ΔPs ⎝ Pc ⎟⎠
Where P1 upstream pressure (bar)

P2 downstream pressure (bar)
Pv fluid vapour pressure at flowing temperature (bar)
Pc critical pressure (bar)
μ fluid viscosity (cps)
Laminar flow can result at high viscosity or when the valve ∆P or Cv is small.
Calculate turbulent flow Cv and laminar flow Cv and use the larger value as the required Cv.
For laminar flow we have: 0.667
⎛μ q ⎞
C v = 0.032 ⎜⎜ ⎟
⎟
⎝ ΔP ⎠
The control valve characteristic curves are shown below. Generally equal % is used for temperature and flow and linear valves are
used for pressure and level.
PAGE 8 OF 48
CHEMCAD MODEL
The CHEMCAD Control Valve Sizing Liquid model is set up with streams suitably configured for liquids as shown below. A dummy
stream is used to determine liquid vapour pressure. Data Map is defined to interface with the spreadsheet Control Valve Sizing
Liquid located in My Simulation folder.
MODEL CONFIGURATION
The Divider UnitOp 1 allows for transfer of Control Valve calculated flow to Stream 2 to maintain the mass balance around the
Divider. A globe control valve can be sized by selecting Sizing – Control Valve on the main Toolbar. Sizing is to be carried out using
the stream properties of the selected stream. The data entry Window is as follows:
This facility has limited use as it only applies to globe type control valves of sizes ≥ 1 in and the non-critical flow condition.
For a more rigorous design the user should enter manufacturer’s data into the Control Valve data entry screen.
PAGE 9 OF 48
RESULTS
Sizing spreadsheet Control Valve Liquid Sizing has been created to analyse the CHEMCAD model calculation results and to obtain
Physical Property Data to allow for validation of control valve results. Sizing parameters are calculated using the relevant equations.
The sizing spreadsheet for liquid control valve sizing is shown below:
The spreadsheet is configured to facilitate the sizing of most types of control valve under non-critical, critical and laminar flow
conditions. It also allows for the entry of valve characteristic, critical flow factor Fa from manufacturers’ data and for the effect of
reducers.
The spreadsheet allows for the position of Control Valve UnitOp 2 to be adjusted to obtain the Cv at the specified flow conditions.
PAGE 10 OF 48
CHEMCAD 6.0 SIZING TOOLS – CONTROL VALVE GAS AND VAPOUR SIZING TOOL
TOPIC REVIEW
th
The methods are based on “Control Valve Sizing” by Masoneilan Company, 6 Edition, which is entirely compatible with ISA
SP39.3, “Control Valve Sizing Equations for Compressible Fluids”. The fundamental equations are presented as follows:
The gas density at flowing conditions is given by the following:
ρG = M W × Pf × 273 kg 3
/ m
22.415 Z Tf
Where Mw molecular weight of fluid (kg / kmol)

pf flowing pressure (bar)
Tf absolute flowing temperature (ºK)
Z gas compressibility
The valve coefficient (Cv) metric equation for gas and vapour flow at sub-critical and critical conditions is given by:
Q GT
Cv =
(
257 Cf P1 y − 0.148 y
3
)
3
Where Q gas flow rate at 15ºC and 1013 mbar (m / h)
Cf critical flow factor from manufacturers’ data
G specific gravity of gas (air =1.0)
P1 inlet pressure (bar)
T flowing temperature (ºK = 273 + ºC)
Where y is given by the following:

1.63 ΔP
y =
Cf P1
y has a maximum value of 1.5 when (y −0.148 y ) 3

becomes 1.0 ie at critical flow condition.
CHEMCAD MODEL
The simple CHEMCAD model Control Valve Gas Sizing is set up with streams suitably configured for steam, vapours and gases as
shown below:
PAGE 11 OF 48
RESULTS
Sizing Spreadsheet Control Valve Gas Sizing has been created to analyse the CHEMCAD model calculation results and to obtain
Physical Property Data to allow for validation of control valve results. Sizing parameters are calculated using the relevant equations.
The sizing spreadsheet for Gas and Vapour control valve sizing is shown below:
The spreadsheet is configured to facilitate the sizing of most types of control valve under non-critical and critical flow conditions. It
also allows for the entry of valve characteristic, critical flow factor Fa from manufacturers’ data and for the effect of reducers.
The spreadsheet allows for the position of Control Valve UnitOp 1 to be adjusted to obtain the Cv at the specified flow conditions.
PAGE 12 OF 48
CHEMCAD 6.0 SIZING TOOLS – ORIFICE PLATE SIZING TOOL
TOPIC REVIEW
CHEMCAD provides facilities for the sizing of concentric orifice plates used in the measurement of fluid flow rates. The methods are
based on “Principles and Practice of Flow Meter Engineering” by L.K.Spink, Foxboro Company, 1967. The fundamental equations
are presented as follows:
The equation for non-viscous liquid flow is given by:
Wm
S = 2
N D Fa Fm G f h m
Where Wm maximum rate of flow (lb/h)

D inside pipe diameter (in)
Fa ratio of area of primary device bore at flowing temperature to that at 68ºF
Fm manometer correction factor (=1 for diaphragm transmitters)
N constant for units adjustment (N=2835 for lb/h)
Gf specific gravity of liquid at flowing temperature, water at 60ºF=1.0
hm maximum differential pressure (in wg)
Fa = 1 + 2α (t f − 68 )
Where α coefficient of thermal expansion for orifice material (in/in ºF) see below
typical value for 18/8 SS is 9.5E-06 and for Monel is 7.0E-06
tf flowing temperature (ºF)
The orifice resistance coefficient is given by:

2
1 −β C =
Cd
Kr =
Cβ
2 4 (1 − β 4 )0 .5
Where C orifice flow coefficient

d orifice bore
β d/D (Note: for better measurement try and keep in the range 0.3 to 0.6)
The equation for viscous liquid flow is given by:
Wm
S = 2
N D Fa Fm Fc G f h m
The application of the viscosity correction factor Fc for plant operational measurements and control is rarely justified. Viscosity limits
for 1% calculation tolerance vary in the range of 1 to 8 cps depending on the β ratio, keeping <0.6, and pipe size. Fc can vary in the
range of 1.0 to 1.09. Refer to L.K.Spink Flow Handbook for more information.
PAGE 13 OF 48
TOPIC REVIEW
Universal Equation for steam, vapours or gases is given by:
Wm m w pf
S = 2 νf =
359 D Fa Fm Fc Y νf h m 10.73 T f zf
Where Fc viscosity or Reynolds number correction, Re >50000 using Fc = 1.0 is acceptable.

mw molecular weight of flowing fluid
Pf flowing pressure (psia)
Tf flowing absolute temperature (ºR=ºF + 460)
Y gas expansion factor determined from alignment chart shown below
S for Flange, Vena Contracta, Radius or Corner Taps

S = 0.598β + 0.01β + 0.00001947β 10β
2 3 2 ( ) 4.425
S for Full Flow Taps (2½D and 8D) 2 3 4 5

S = 0.58925β + 0.2725β − 0.825β + 1.75β
Gas Expansion Factor Y (Reference L.K. Spink)
The sizing procedure is to determine an initial S and then d/D assuming Fc = 1 and Y =1. Then use alignment chart to determine Y
and obtain new d/D from modified S/Y value.
PAGE 14 OF 48
TOPIC REVIEW
If steam is wet the specific weight is adjusted as follows where q is the steam dryness (vapour) fraction:
νf
νfw =
q
If a drain or vent hole (dh) is used to prevent the build up of entrained gas or liquid, the orifice bore is reduced in accordance with the
following relationship:
⎛ 2⎞
⎜ ⎛ dh ⎞ ⎟
da = d ⎜1 − 0.55 ⎜ ⎟ ⎟
⎜⎜ ⎜d ⎟ ⎟⎟
⎝ ⎝ ⎠ ⎠
The orifice sizing data input requires entry of the orifice plate material thermal expansion factor; typical values are shown in the table
below.
Orifice Plate Thermal Expansion Factor Fa
Thermal Expansion Factor
Material
in/in ºF
Carbon Steel 6.7 E-06
Stainless Steel ANSI 304 9.6 E-06
Nickel alloy 13.3 E-06
In sizing metering sections, the pipe should be sized to satisfy reasonable pipe line velocities which are summarised in the
Appendices.
The flow meter differential, hm , is typically set in the range 100 to 200 in wc for liquids and in the range 25 to 50 in wc for gases;
being adjusted to achieve an acceptable β ratio in the range 0.3 to 0.6.
CHEMCAD MODEL
The CHEMCAD model Flow Meter Sizing is set up with streams suitably configured for liquids, steam, vapours and gases as shown
below. Dummy streams are used to determine liquid vapour pressure and steam saturation temperature. Data Maps are defined to
interface with the relevant Worksheet LIQUID, STEAM or VAPOUR of the Flow Meter Sizing spreadsheet.
PAGE 15 OF 48
MODEL CONFIGURATION
An orifice plate is sized by selecting Sizing – Orifice on the main Toolbar. Sizing is carried using the stream properties of the
selected stream. The data entry Window is as follows:
RESULTS
Sizing Spreadsheets have been created to analyse the CHEMCAD model calculation results and to obtain Physical Property Data to
allow validation of orifice sizing results. In all cases agreement was found to be within -0.75% accuracy. Sizing parameters and
thermal expansion factors are calculated using the relevant equations and values for d/D and Y were determined manually from the
appropriate tables in L.K.Spink.
The sizing spreadsheet for Liquid orifice plate sizing is shown below:
PAGE 16 OF 48
RESULTS
The sizing spreadsheet for Steam orifice plate sizing is shown below:
The sizing spreadsheet for Vapour or Gas orifice plate sizing is shown below:
PAGE 17 OF 48
CHEMCAD 6.0 SIZING TOOLS – SERVICES PIPING DISTRIBUTION SYSTEM
PROCESS DESCRIPTION
This case study develops the design of a cooling water distribution system supplying three shell and tube heat exchangers.
Cooling Water supply is 35000 kg/h at 25ºC and 5 bar pressure. The heat exchanger duties are 50 kW, 100 kW and 150 kW with
cooling water return temperatures all set at 25 ºC. The piping design is to be based on a 3 m/s velocity allowing for upgrade to
75000 kg/h. A restriction orifice, giving a 0.5 bar pressure drop at the flowing conditions, is to be installed in the spillback line.
Control valves are to be sized and used to control heat exchanger cooling water flow to satisfy the design duties.
CHEMCAD MODEL
For practice you can build the model or use the model called “Piping Distribution System” in the electronic media supplied. It is
strongly recommended that you work with a copy of this job. The model flowsheet is shown that represents the piping layout .
MODEL CONFIGURATION
The key aspect of this problem is the handling of the enlargement and contraction. The reducer fitting must be located in the smaller
pipe ie the supply and return equipment headers. The Tees also need careful consideration with the main header UnitOps specified
as Flow Through Run, the equipment supply headers as Flow-out Branch and the return equipment headers as Flow-in Branch.
The restriction orifice plate is sized to achieve a 0.5 bar pressure drop at prevailing conditions.
RESULTS
The control valves are sized initially to achieve a 150 kW maximum duty requiring a Cv of 34. Once sized the control valve is
positioned manually to adjust the flow to achieve the specified duty whilst maintaining a 25ºC outlet temperature. It should be noted
that the model as configured is not achieving a pressure balance at the mixers. This could be achieved by the use of the Node
UnitOp or replacing the Restriction Orifice with a Control Valve to adjust the return pressure.
PAGE 18 OF 48
CHEMCAD 6.0 SIZING TOOLS – PIPE NETWORK WITH PUMP CURVE
(Chemstations Piping Seminar Example 3)

PROCESS DESCRIPTION
The piping system is to be designed to transport 120 gpm of glacial acetic acid at an inlet temperature of 70ºF which is then heated
through heat exchangers to 140ºF. The outlet pressure must be no less than 20 psia. The piping system and its individual elements
are to be sized for typical design conditions.
The piping layout, valves and fittings to be used are shown in the isometric. An orifice plate and control valve is to be installed
downstream of the pump to measure and control flow manually. It is required to determine the branched flow split flow and pressure
drops in the pipe network
Further more the layout is to be tested to ensure an adequate Net Positive Suction Head (NPSH) is available at the pump suction.
The NPSHa is defined as the total pressure available at the pump suction minus the vapour pressure of fluid at pump suction
conditions. If the NPSHa is less than that required by the pump then cavitation will result.
The centrifugal pump to be used has the following performance characteristics:
PAGE 19 OF 48
CHEMCAD MODEL
For practice you can build the model or use the model called “Piping Example 3 Build” in the electronic media supplied. It is strongly
recommended that you work with a copy of this job. The model flowsheet is shown that represents the piping layout. This problem is
solved in CHEMCAD using the Pressure Node UnitOp.
MODEL CONFIGURATION
The Pressure Node UnitOp can be considered a calculator that adjusts the network pressure at the node based on the flowrate. In
the network the Node sets the pressure between UnitOps that calculates flow as a function of pressure.
Pipe UnitOps calculate flows based on the Pin and Pout, the Pump and Control Valve UnitOps calculate flows based on the
downstream pressure in the Node; it follows that Node UnitOps located between UnitOps that calculate the flow are set in the “Flow
Set by Upstream and Downstream UnitOps”.
The pressure at the Inlet and Outlet Nodes of this network are fixed at 20 psi and the stream is defined as Free ie not effected by a
UnitOp. The inlet flow could also have been fixed by the Inlet Node.
At a UnitOp there are three variables-Pin, Pout and F; a single equation constrains the system so specification of any two variables
sets the remaining variable.
The Inlet and Outlet Nodes configuration is Fixed Pressure and all other Nodes are Variable Pressure as shown below:
PAGE 20 OF 48
MODEL CONFIGURATION
The pump discharge line size is determined using the CHEMCAD Sizing > Piping facility using a design velocity of 3 m/s. A
discharge line size 0f 3 in was selected and for the suction pipe 4 in, a nominal size larger.
The Pipe UnitOps Method, Sizing Option, Friction Factor and Roughness Factor are configured identically.
The pump discharge stainless steel orifice plate is calculated using the CHEMCAD Sizing > Orifice tool. It is specified with flange
taps, a design differential of 100 in wc and thermal expansion 9.6 E-06 in/in ºF. The unrecovered pressure loss is accounted for by
adding the calculated Kr in the downstream Pipe UnitOp User specified window.
To size the control valve from an initial build, copy the pipe network inlet stream to the control valve inlet stream using Specifications
> Copy Stream Data and change the pressure to 45 psig. Specify valve with a 20 psi pressure drop and a correction factor of 0.95.
In the example shown no allowance has been made for reducers at the pump suction and discharge which are normally required; as
discussed earlier these can have a significant effect and would require additional Pipe UnitOps at the pump inlet and discharge.
PAGE 21 OF 48
RESULTS
The results have been presented in a Graphical User Interface (GUI) format to give a clearer representation. It has been generated
using the CHEMCAD Data Map facility. The graphics and reporting have been done using Excel.
The results are shown for the control valve fully open. It can be seen there is adequate NPSH and the discharge pressure criteria
have been met. The flow split through the heat exchangers, as a result of the piping layout and resistances, is predicted to be 56.1
gpm and 117.1 gpm.
Alternatively a report can be generated using the standard CHEMCAD reporting facilities.
PAGE 22 OF 48
CHEMCAD 6.0 SIZING TOOLS – RELIEF VENT PIPING MANIFOLD RATING
PROCESS DESCRIPTION
This case study investigates the sizing of a relief piping manifold connected to three exothermic reactors; a typical arrangement in a
multiple batch reactor facility. Each reactor has been fitted a 4 in graphite bursting (rupture) disc complete with a vacuum support set
at 2 barg. are shown below:
The reactor dimensions and contents

Reactor Dimensions (m) Composition Nozzle (m)
1 D = 2.0, H = 3.0, Head Ellipsoidal R = 0.67 THF wf = 1, Rx volume vf = 0.2 D = 0.1
2 D = 1.5, H = 2.0, Head Ellipsoidal R = 0.67 Toluene wf = 1, Rx volume vf = 0.5 D = 0.1
3 D = 1.8, H = 2.5, Head Ellipsoidal R = 0.67 THF wf = 0.5, Tol wf = 0.5 Rx volume vf = 0.3 D = 0.1
The relief devices are to be sized for external fire to API 520 standard. To provide a margin of safety the reactors are assumed to be
uninsulated. Reactor 1 is considered to be carrying out an exothermic reaction with a heat evolution of 500 MJ/h.
Refer to paper “Emergency Relief Systems (ERS) Sizing Software Methods and Practice” (P&I Design MNL043A) to decide suitable
Vessel and Vent Flow models, relief device discharge coefficients and F factor for uninsulated vessel.
The key consideration in this application is to ensure that the vent piping manifold does not restrict the vent flow in the event of a
coincident relief. As a general rule sonic flow (ie maximum flow) will be achieved in the relief device if Pin > 0.5xP0ut, where Pout is the
manifold back pressure.
CHEMCAD MODEL
For practice you can build the model or use the model “Relief Vent Piping Manifold” in the electronic media supplied. It is
recommended that you work with a copy of this job.
PAGE 23 OF 48
MODEL CONFIGURATION
The Inlet Nodes are specified in Variable Pressure Mode using current stream rate with the outlet flow being constrained by the
UnitOp. All Nodes in the network use Variable Pressure mode with all Flows set by UnitOp. The Outlet Node is set at a Fixed
Pressure and Free outlet stream. This outlet Node can be used to test the effect of back pressure build up in downstream
equipment.
The Pipe UnitOps specifications windows are all specified as shown; note that Beggs and Brill for two phase flow is required and for
the Nodes to calculate correctly Sizing Option 5 > Given size, Pin and Pout, calculate flow. Pipe size and length are entered to suit.
The relief flows from the individual reactor emergency relief devices are determined using Sizing > Relief Device. The relief stream
to be studied is selected by single mouse click (note black squares at ends of stream). The stream is specified to represent the relief
device inlet at stagnant conditions. The component weight fractions are entered with a nominal flow set at any value, say 1, in units
used. The stream pressure is set at the relief pressure and the vapour fraction set at 0 to give the bubble point of the mixture.
The relief device specifications are entered as shown
PAGE 24 OF 48
MODEL CONFIGURATION
The Inlet and Outlet piping details are entered. Note that the outlet stream from the relief device is transferred to Stream 4, the
appropriate inlet to the vent piping network.
On clicking OK the relief sizing report is generated in Excel as shown.
The relief manifold back pressure is now re-entered as the relief device
back pressure and the sizing re-run until the manifold back pressure
equals relief device back pressure.
RESULTS
The results have been presented in a Graphical User Interface (GUI) format to give a clearer representation. It has been generated
using the CHEMCAD Data Map facility. The graphics and reporting have been done using Excel.
Note that the manifold back pressure is < 0.5 x the set pressures of the relief devices which verifies that the relief venting is not
being reduced by the manifold for a coincident relief scenario.
PAGE 25 OF 48
CHEMCAD 6.0 SIZING TOOLS – REACTOR JACKET CIRCULATION STUDY
PROCESS DESCRIPTION
This Case Study investigates a batch reactor temperature control system which uses a jacket recirculation loop as shown in the
schematic below. It was required to determine recirculation sytem pressure drops, size the pump and confirm satisfactory jacket side
heat transfer film coefficients.
BALANCE
HEAT COOLANT
HEATER COOLER
This arrangement requires an adequate recirculation flowrate determined by the reactor size and number of mixing nozzles. The
jacket inlets have mixing nozzles fitted to induce a rotational flow in the jacket and enhance heat transfer. Nozzles should be fitted to
induce circulation in the same direction of rotation. Inadequate flow and / or high viscosity at low temperatures will result in poor heat
transfer and could result in loss of thermal stability when carrying out exothermic reactions.
CHEMCAD does not predict the pressure drop across the mixing nozzles, so the Pfaudler Balfour correlation, shown below, is used.
The pressure drop was calculated in Excel and transferred interactively to the model.
1 C⎛ 0.23 ⎞
⎛G⎞ ⎜ SG μ ⎟
P =⎜ ⎟ ⎜ ⎟
⎝N⎠ ⎜ 0.8A
⎝
⎟
⎠
Where G circulation flow (US gpm)

P jacket pressure drop (psi)
SG specific gravity
μ viscosity (cps)
N number of agitating nozzles
A, C constants depending on nozzle size
Note: Total jacket pressure drop = 1.25 x Nozzle Pressure
Mixing Nozzle Constants and Maximum Recommended Flow

Size (ins) A C Maximum Flow (m3/h)
3.0 700.0 0.5 43
2.0 144.0 0.5 17.0
1.5 60.0 0.51 9.0
1.25 36.8 0.48
The case study is based on a Pfaudler Balfour AH 500-LL glass lined reactor with two 1.5” mixing nozzles fitted and a jacket
3
circulation rate of 16 m /h using a nominal pipe size of 2 in.
The jacket operating temperature range was -20ºC to 160ºC and heat transfer fluid Dowtherm J was selected as being suitable.
User component 50% Ethylene Glycol / Water mixture at -20ºC was the coolant available on plant.
PAGE 26 OF 48
PROCESS DESCRIPTION
The viscosity temperature graph, shown below, has been obtained from the Thermophysical - Data Base - Plot Properties facilities
in CHEMCAD.
The jacket side film coefficient is calculated from the following correlations:
D2 D1
2
− 2
E =
D1
Where E equivalent diameter of jacket space for heat transfer
D2 jacket inside diameter (in)
D1 shell outside diameter (in)
The modified Reynolds Number due to inconsistent units is given by:
39.75 G SG
R =
E μ N DN
0. 5 2
Where DN mixing nozzle diameter (in) and all other symbols as previously noted
For turbulent flow conditions in the jacket, Re > 60, the jacket film coefficient is calculated from:
0.333
433 k R
0.66 ⎛ C pμ ⎞
h = ⎜ ⎟
E ⎜ k ⎟
⎝ ⎠
For laminar flow conditions in the jacket, Re ≤ 60, the jacket film coefficient is calculated from:
0 .333
6 .14 k R
1 .7 ⎛ C pμ ⎞
h = ⎜ ⎟
E ⎜ k ⎟
⎝ ⎠
Where k thermal conductivity (Btu / ft2 h ºF / ft)

2
h jacket film coefficient (Btu / ft h ºF)
Cp specific heat (Btu / lb ºF)
μ viscosity (cps)
PAGE 27 OF 48
CHEMCAD FLOWSHEET
For practice you can build the model or use the model called TCMCIRCDOWJ in the electronic media supplied. It is strongly
MODEL CONFIGURATION
The Pipes Sizing Tool is suitable for an initial assessment of pipe sizing, say for initial estimating purposes, but when progressing to
detailed design the Pipe UnitOp is used. This UnitOp provides extensive sizing methods coupled with the facility to enter elevation
changes, pipe fittings and valves. In this case ball valves are being used and their treatment is discussed in Appendix I.
The inlet stream pressure is set to 1.25 bar being equivalent to the pad pressure of the system; two cases are used to study the
behaviour at minimum and maximum temperatures.
The pump UnitOp is used in its simplest format, being set for pressure increase, which is then adjusted manually until the outlet
stream pressure is equal to 1.25 bar. This mode is acceptable in this configuration but would not be suitable if a recycle was
involved as it would add the specified pressure increase on each iteration. Pump curves can be introduced if required.
The jacket pressure drop is catered for by using the Valve UnitOp. The pressure drop is calculated in Excel using the prevailing
Stream conditions and then transferred to the model using the Data Mapping feature. The heat exchanger pressure drop is entered
into the simplified Heat Exchanger UnitOp.
PAGE 28 OF 48
RESULTS
The control (supervisory) spreadsheet TCMCIRCDOWJ for this job is shown below. The input stream parameter conditions can be
defined here and stream physical property data, as required, is mined from the model for calculation purposes.
This feature provides the designer with very powerful facilities for performing calculations external to the model and testing for their
impact on performance. It also allows the model performance to be validated against established engineering correlations, in other
words provides an independent check.
The model is set up to determine the pressure drop and pump characteristics at the maximum and minimum operating
temperatures.
Initially the design proposed the use of a 50% Ethylene Glycol / Water mixture directly on the jacket. However it was established that
laminar conditions were prevalent on the jacket, resulting in unacceptable nozzle pressure drops and heat removal capabilities. The
use of Dowtherm J provided satisfactory thermal and hydraulic conditions.
The design case for the pump head was at the minimum operating temperature requiring a head of 30.8 m of fluid at a discharge
pressure of 41.8 m wg. The jacket pressure drop was calculated, at minimum temperature, as 1.59 bar; this value was transferred to
the model UnitOp Valve. The design case for NPSH occurred at the maximum operating temperature with 10.53 m fluid being
available.
This model can be used for studying similar systems using any selected heat transfer fluid.
PAGE 29 OF 48
CHEMCAD 6.0 SIZING TOOLS – STREAM BLENDING SYSTEM STUDY
PROCESS DESCRIPTION
This Case Study investigates a flow blending application in which a “wild” flow from a ship offloading facility is blended with an
additive stream of varying composition to achieve a preset blend specification. The basic flow diagram and nomenclature used are
shown below:
DE
E DE + E
VE
DS D S + DE + E
VP
Where DE Diesel in Methyl Ester Flow ( m3/h )

E Methyl Ester Flow ( m3/h )
VE Methyl Ester Volume Fraction
DS Diesel Flow from Ship ( m3/h )
DP Bio-diesel Blend Flow ( m3/h )
VP Bio-diesel Product Volume Fraction
E (
E 1 − VE )
VE = rearranging gives DE =
E + DE VE
E V P DS DE + E 1
VP = E = =
Substituting for DE
E + DE + DS
gives
(−
1 VP VE ) and
DS (V E V P − 1)
We can now determine the Methyl Ester flow required to achieve a specified product blend volume fraction knowing Ship Diesel
Flow and Methyl Ester volume fraction in the Methyl Ester / Diesel mixture. This relationship is used to derive the control system set
point.
The process flow ratio is calculated from the equation
DE + E 1
=
DS (V E V P − 1)
which gives the following results
Ester Blend to Ship Flow Ratios

Methyl Ester Product Blend Ship to Ester Blend
VE / VP
% % Flow Ratio
100 15 6.667 0.176
10 10.0 0.111
5 20.0 0.053
80 15 5.33 0.231
10 8.0 0.143
5 16.0 0.067
The above relationship allows the process operator to set the final Product blend volume fraction by simply entering the Methyl Ester
blend and final Product blend volume fractions. The control system flow ratio will be derived automatically.
PAGE 30 OF 48
CHEMCAD FLOWSHEET
For practice you can build the model or use the model called BLENDCONTROL in the electronic media supplied. It is strongly
CONFIGURATION
This model is operated in full dynamic mode. To provide the required operational flexibility the blend pump is provided with a
variable speed motor to control the pressure drop across the blend flow ratio control valve.
The Pump UnitOp 7 is specified by using the manufacturer’s pump curve data using two speed lines as shown below:
The blend ratio between Streams 14 and 15 is controlled at a preset value using Controller UnitOp 14 to adjust Control Valve UnitOp
10 position. The pressure drop across this valve is controlled using Controller UnitOp 19 to adjust Pump UnitOp 7 speed.
PAGE 31 OF 48
RESULTS
The plots in the Excel control sheet calculates the results for 80% and 100% Methyl Ester transfer to T 93 for product blends of 5%,
10% and 15%. The Excel spreadsheet is provided with a “Row Insert” macro which allows CHEMCAD model results, after each
iteration, to be transferred to a new blank row which, in turn, results in a column of data to provide the plots as shown. The
CHEMCAD model is controlled from an Add In function available from CC5 and the macro is controlled from the Start / Reset
Control buttons.
For convenience a Dynamic Model is used to allow for Methyl Ester blend changes to be entered during the run. The spreadsheet
enables the CHEMCAD model results to be validated by independent calculation and helped in the development of a suitable control
strategy.
The control strategy developed is summarised below:
This flow ratio will be entered into the flow ratio control system which will manipulate the Methyl Ester blend flow control valve to
achieve the desired ratio. In the event that the Methyl Ester blend flow cannot achieve the required ratio the control system will cut
back the Ship Discharge flow control valve. This cut back feature will be achieved by split range valve operation.
The pressure drop across the Methyl Ester flow control valve will be controlled at an operator preset value by manipulating the duty
Methyl Ester blend pump speed. It is anticipated that the optimum pressure drop setting will vary depending on the back pressure
resulting from the transfer line to tank farm storage.
.
3
The CHEMCAD process model predicted Ship Discharge flows in the range 685 to 758 m /h for transfers to T93 and 580 to 653
3
m /h for transfers to T37 indicating that pipe line pressure drops are controlling.
PAGE 32 OF 48
APPENDICES
Appendix I Fluid Flow in Pipes Fundamentals
Appendix II Flow Meter Considerations
Appendix III Control Valve Logic in CHEMCAD
Appendix IV General Information
PAGE 33 OF 48
Appendix I
Fluid Flow in Pipes Fundamentals (Reference Crane 410M)
Pressure at the base of a vertical column of fluid
p =H ρ
p pressure (lb/ft2)
H height of column of fluid (ft)
ρ specific weight of fluid (lb/ft3)
Continuity Equation for incompressible fluid flow:

2
D1 = v2 =
Q = a1 v 1 = a 2 v 2 D v1 = D2 v 2
2
1
2
2
β
D2 v1
Bernoulli’s Equation in consistent units (ft lb/lb = ft or m)
p1 v12 p 2 v 22
+ + z1 = + + z 2 + ∑ hL
w 2g w 2g
a area of flow section (ft2, m2 )
D circular pipe diameter (ft, m)
v velocity of fluid (ft/s, m/s)

2 2
g gravitational constant (32.2 ft/s or 9.81 m/s )
z potential energy or static head (ft, m)
hL losses due to friction or work done
1, 2 state 1 to state 2, below 1 refers to smaller diameter and 2 to larger diameter
Apply Bernoulli's equation for loss at sudden enlargement from small diameter 1 to large diameter 2
2 2
v1 = v 2 +
2g 2g
hL hL =
( v 1
2g
− v 2)
2
hL =
v1
2g
2
(
22
1 − β = K1
v1
2g
) 2
The
final
form is equivalent to Crane equation 3.17.1, to express loss in terms of larger diameter:
2 2
K1 v2 = v2
hL = K2
β
4
2g 2g
(1 − β ) 2vg
2
2
For loss due to sudden contraction hL = 0.5
1
2
For loss at entry to pipe v1
hL = 0.5
For loss at exit from pipe 2 2g
v1
hL =
Refer to Crane 410M A-26 for gradual contractions and enlargements. 2g
PAGE 34 OF 48
Appendix I
General Equations for Fluid Flow
The Darcy equation is used to calculate the friction head loss hL (m or ft) of fluid:
2
f L v
hL =
D 2g
f Darcy friction factor, also known as the Darcy-Weisbach or Moody or Blasius friction factor
L equivalent length of pipe (m or ft)
Note that friction factor f is dimensionless:
2
s m
f =m 2 2
=1
m s
In using reference data, care should be taken to ensure the correct friction factor data is being used. Unfortunately, friction factors
are sometimes quoted without definition and incorrect use can lead to significant errors. CHEMCAD Pipe UnitOp uses the Darcy
form throughout.
The Fanning friction factor fF is commonly used in Chemical Engineering and is related to the Darcy friction factor f as follows:
f = 4f F
The from of the Darcy equation using the Fanning friction factor becomes
2f F L v
2 or in the more common form 4f F L v
2
hL = hL =
D g D 2g
64
For laminar flow conditions (Reynolds Number Re < 2300). The Darcy friction factor is given by f =
v Dρ Re
Re =
16 μ
and the Fanning is given by fF = where
Re
The Jain equation is used to solve directly for the Darcy Weisbach friction factor f for a full-flowing circular pipe. It is an
approximation of the implicit Colebrook-White equation.
The equation was found to match the Colebrook-White equation within 1.0% for 10-6 < ε/D < 10-2 and 5000 < Re < 108. However the
Churchill method is applicable for all values of ε/D and Re.
For an independent check of the friction factor the Moody diagram is used. Knowing the pipe flow Re and the pipe roughness
coefficient ε (units of m or ft), giving the relative roughness ε/D (consistent units), the friction factor can be determined. The laminar
flow line formula will allow verification of the diagram friction factor being used. Check friction factor at Re=1000; if Darcy f=0.064
and if Fanning fF=0.016.
PAGE 35 OF 48
Appendix I
General Equations for Fluid Flow

2
A common form of the Darcy equation is the Darcy Weisbach equation which gives pressure drop in lb/in .
2
f L W
ΔP = 0.00000336
ρ d5
∆P Pressure drop ln/in2
W Flow Rate lb/h
3
ρ Fluid Density lb/ft
d Inside Diameter in
In a complex pipe system of pipes and fittings the total head loss is computed from each part using:
2 2
f L v v
hL = ∑ D + ∑K
2g 2g
It should be noted that f is the friction factor of the flowing fluid in the pipe section of diameter D whereas the equivalent lengths of
valves and fittings are related to the fully turbulent friction factor ft giving:
Leq
L K = ft
For the pipe K =f For the fittings D
D
An alternative approach is to determine the K values of the straight lengths of pipe, individual valves and fittings and substitute in the
following:
2
K W
ΔP = 0.00000028
ρ d4
CHEMCAD calculates the equivalent length of fittings using the pipe friction factor and not the friction factor at fully turbulent
conditions. This procedure is acceptable at fully turbulent conditions. However under laminar and transitional flow conditions the
user should check, using the relationships presented here, to ensure acceptable design conditions.
If it is found that the pressure loss is significantly increased through the use of the prevailing friction factor the user can modify the
equivalent length by adding an additional L/D correction in User Specified Fittings and Valve section on the Valve entry screen.
To overcome these problems CHEMCAD includes the facility to use the Darby 3K Method (Chemical Engineer July 1999, April
2001) which is valid over a wide range of Re and fitting size, can be used. Where we have:
⎛ ⎞
K m + ⎜ + Kd ⎟
Kf = Ki ⎜ 1 ⎟
Re ⎜ Din,nom ⎟⎠
0.3
⎝
3K values for common fittings are presented later.
PAGE 36 OF 48
Appendix I
Losses due to Valves, Pipe Fittings and Special Components
CHEMCAD library resistance coefficients are derived from the Crane 410M reference.
In CHEMCAD, when handling enlargements and contractions the reducer fitting should be located in the smaller diameter Pipe
UnitOp.
Orifice Plates Crane (410M A-20)

Orifice Plate Resistance Kr value is declared in CHEMCAD result report.
Cd (1 − β )
2
(1 − β )
C = 0 .5 Kr ≈
C β
4 2 4
In CHEMCAD pressure loss due to orifice plates is entered as a User fitting on the valve screen.
Control Valves
For a detailed review of valve sizing issues refer to Emerson Process Management, Fisher Control Valve Handbook, 4th Edition.
However piping installation factors influencing the valve performance are reviewed here.
As a general “rule of thumb” control valves, fitted with full size trims, are usually sized to be less than the line size, typically ½D. This
results in valves being fitted between pipe reducers. Line size valves, fitted with reduced trims, simplify installation but with a
potential increase in cost.
The valve sizing is adjusted by the Piping Geometry Factor, Fp, which for a valve installed between identical reducers, is given by:
−0.5
⎛ 2⎞
⎜
Fp = ⎜ 1 +
∑ K ⎛⎜ C v ⎞⎟ ⎟
⎟ ∑ K = K1 + K 2 = 1.5 1 −β 2( )2
⎜ N 2 ⎜⎜ d 2 ⎟⎟ ⎟
⎝ ⎝ ⎠ ⎠
d = nominal valve size (in or mm)

β = d/D
N2 = 0.00214 (mm) and 890 (in) and Cv is valve sizing coefficient at 100% opening.
For liquid sizing we have a modified coefficient:

q Gf
Cv =
N1 F p P 1 − P 2
N1 = 0.0865 (m3/h, kPa), 0.865 (m3/h, bar), 1.00 (gpm, psia)

Gf = specific gravity referenced to water at 60ºF
CHEMCAD allows for entry of Fp correction factor in the control valve sizing calculation procedure.
PAGE 37 OF 48
Appendix I
Losses due to Valves, Pipe Fittings and Special Components
It should be noted that for ball valves Crane quotes a standard L/D of 3. Manufacturers’ data should be checked to see if this is valid
for size and type of valves being used.
The Resistance Coefficients and L/D can be determined from manufacturers’ Cv data as follows:
Crane 410M, Equation 3-16, page 3-4 gives:

2
29.9 D hL
Cv = where K = 2
K
0 .5 v 2g
D = Inside Pipe Diameter (in)

Cv = Flow Coefficient (US gpm / psi)
K = Resistance Coefficient (velocity head loss)
We also have the relationship:
L L K
K =f D for full turbulence =
D fT
f = Darcy (Moody) friction factor
fT = Darcy (Moody) friction factor at full turbulence
Tables of equivalent lengths for reduced bore and full bore ball valves
Worcester Type 44/459 Reduced Bore Ball Valve

Nominal Bore Cv L L/D K Ft D
mm US gpm/psi ft in
15 8.3 1.9 36.7 1.942 0.053 0.622
20 13.6 5.5 80.1 2.228 0.028 0.824
25 37.5 3.0 34.3 0.770 0.022 1.049
40 79.7 3.9 29.1 0.946 0.033 1.610
50 106 7.5 43.5 1.452 0.033 2.067
80 435 7.0 27.4 0.419 0.015 3.068
100 638 27.0 80.5 0.577 0.007 4.026
150 675 41.0 81.1 2.655 0.033 6.065
Worcester Series 5 Flanged Ball Valve

NB Sch 40 Cv K Ft 410M A23 L/D L D
mm US gpm/psi ε 0.05 mm ft in
15 32 0.131 0.0250 5.2 0.27 0.622
20 54 0.141 0.0240 5.9 0.40 0.824
25 94 0.123 0.0230 5.3 0.47 1.049
40 254 0.093 0.0200 4.7 0.63 1.610
50 130 0.966 0.0187 51.6 8.9 2.067
80 350 0.647 0.0175 36.9 9.4 3.068
100 720 0.453 0.0165 27.5 9.2 4.026
150 1020 1.163 0.0145 80.2 40.5 6.065
200 1800 1.120 0.0140 80.0 53.2 7.981
250 2970 1.034 0.0135 76.6 64.1 10.05
PAGE 38 OF 48
Appendix I
Piping Design Considerations

Industry practice for initial design of piping systems is based on economic velocity or allowable pressure drop ∆P/100ft. Once
detailed isometrics are available the design will be adjusted to satisfy local site conditions.
Reasonable Velocities for Flow of Fluids through Pipes (Reference Crane 410M)
Reasonable Velocities Pressure Drop
Service Conditions Fluid
m/s ft/s kPa / m
Boiler Feed Water 2.4 to 4.6 8 to 15
Pump Suction and Drain Water 1.2 to 2.1 4 to 7
General Service Liquids pumped, non viscous 1.0 to 3.0 3.2 to 10 0.05
Heating Short Lines Saturated Steam 0 to 1.7 bar 20 to 30 65 to 100
Process piping Saturated Steam 1.7 and up 30 to 60 100 to 200
Boiler and turbine leads Superheated Steam 14 and up 30 to 100 100 to 325
Process piping Gases and Vapours 15 to 30 50 to 100 0.02% line pressure
Process piping Liquids gravity flow 0.05
Reasonable velocities based on pipe diameter (Process Plant Design, Backhurst Harker p235)
Pump suction line for d in (d/6 + 1.3) ft/s and d mm (d/500 + 0.4) m/s
Pump discharge line for d in (d/3 + 5) ft/s and d mm (d/250 + 1.5) m/s
Steam or gas d in 20d ft/s and d mm 0.24d m/s
Heuristics for process design (Reference W.D.Seader, J.D.Seider and D.R.Lewin, “Process Design Principles”) are also given:
Liquid Pump suction (1.3 + d/6) ft/s 0.4 psi /100 ft

Liquid Pump discharge (5.0 + d/3) ft/s 2.0 psi / 100 ft
Steam or gas (20d) ft/s 0.5 psi / 100 ft
Control valve pressure drop needs to be at a reasonable % of total system pressure drop to provide good control. If too low, ie valve
oversized, the control valve opening will be small leading to unstable control; if too high flow could be limited leading to throughput
concerns. A general “Rule of Thumb” is for a full sized trim control valve to be half the line size.
PAGE 39 OF 48
Appendix I
Moody Diagram – Darcy Friction Factor
Example Friction factor for cast iron pipe D = 500mm, ε = 0.5 mm (ε/D = 0.001) with Re of 300000 is 0.026
The diagram below shows Colebrook, Churchill, Darcy-Churchill and Blasius friction factors for smooth pipes. The Blasius Equation
being the most accurate for smooth pipes. estimating turbulent pressure drops. Smooth pipe conditions are very well defined.
PAGE 40 OF 48
Appendix II
Flow Meter Considerations
To model piping systems, involving special items such as flow meters, CHEMCAD provides a facility under the Valve Data entry
Window in the Pipe UnitOp for resistance parameters to be entered in various formats. The following guidelines should be
considered when selecting flow meter sizes.
Magnetic Flow Meter
Velocity Limits for Flow of Fluids through Magnetic Flow Meters (Foxboro Bulletin)
Reasonable Velocities Pressure Drop
Service Conditions Fluid
m/s ft/s kPa / m
Liquids pumped, non viscous 0.9 to 4.6 3.0 to 15
General Service Line size meter
Erosive Slurries 0.9 to 4.6 3 to 6
and Process Piping Same ∆P as pipe
Coating forming liquids 1.8 to 4.6 6 to 16
Mass Flow Meter
Because of the wide turndown capability of Coriolis flowmeters (30:1 to as high as 200:1), the same flow can be measured by two or
three different sized flow tubes subject to accuracy requirements. Using the smallest possible meter lowers the initial cost and
reduces coating build-up, but increases erosion/corrosion rates and head loss.
Using a meter that is smaller than line size is acceptable if the process fluid is clean with a low viscosity. However on corrosive,
viscous, or abrasive slurry services, this practice may cause reduced operational life. Flow tube sizes and corresponding pressure
drops, inaccuracies, and flow velocities can be obtained from software provided by the manufacturer.
Different Coriolis meter principles incur different pressure drops, but in general they require more than traditional volumetric meters,
which usually operate at less than 10 psi. This higher head loss is due to the reduced tubing diameter and the circuitous path of
flow. Head loss can be of concern if the meter is installed in a low-pressure system, or if there is a potential for cavitation or flashing,
or if the fluid viscosity is very high.
Vortex Shedding Meter
Measurable flow velocities on liquids are in the general range of 0.5 to 9.0 m/s ( 1.5 to 32 ft/s).
74 50
On gas or steam the flow velocities are in the range to 79 m/s ( to 260 ft/s)
ρ ρ
3 3
Where ρ fluid density (kg/m or lb/ft )
Process fluid viscosity requires the Reynolds Number to be greater than 20000
Linear performance is achieved for Reynolds Number in the range 20000 to 7.0 E06
PAGE 41 OF 48
Appendix II
Flow Meter Considerations
Differential Head Flowmeters

The differential pressure measured and unrecovered pressure loss across a square edge concentric orifice plate is dependent on
the pressure tap location; as shown in the diagrams below. It can be seen that full flow taps (2½D and 8D) measures the permanent
pressure loss and should be used for restriction orifice calculations.
For liquids
h
Q = K d2 C
ρf
W = K d2 C h ρ
For gases
2 h pf M
W =K d C
Tf
The diagram below shows the dependency of flow coefficient C on Re and d/D (β).
d/D (β) ratios ≤ 0.6 are preferred. For β> 0.6 viscosity effects are magnified combined with increased sensitivity to upstream piping
configurations.
PAGE 42 OF 48
Appendix III
Control Valve Logic in CHEMCAD
The controller output is used by the control valve to determine the valve position. The control valve algorithm is as follows:
( )
T v du dt + u = A v * P + B v
Where: Tv = valve time constant

u = valve position logic 0(closed) or 1(open)
P = input signal mA for logic 0 or 1
In the default condition, the time dependent term is equal zero. Time valve constant Tv must be either 0 or positive. The larger this
value is the slower is the valve response to the signal change.
SINGLE CONTROL VALVE OPERATIONS

CONTROL OUTPUT LOGIC COEFFICIENTS
ACTION POSITION STATE
mA % EQUATION Av Bv
4 0 Closed 0 0 = 4Av+Bv
FAIL CLOSED 0.0625 -0.25
20 100 Open 1 1 = 20Av+Bv
4 0 Open 1 1 = 4Av+Bv
FAIL OPEN -0.0625 1.25
20 100 Closed 0 0 = 20Av+Bv
Heating Valve Open

Open Cooling
V Av = -0.0625 Av = 0.0625 V
Bv = 1.25 Bv = -0.25 a
a
l l
v Fail Open Fail Closed v
e Signal to Close Signal to Open e
Closed
Closed 4 20
4 20 Controller Output (mA)
Controller Output (mA)
DUAL CONTROL VALVE OPERATIONS IN SPLIT RANGE

CONTROL OUTPUT LOGIC COEFFICIENTS
ACTION POSITION STATE
mA % EQUATION Av Bv
12 50 Closed 0 0 = 12Av+Bv
FAIL CLOSED 0.125 -1.5
20 100 Open 1 1 = 20Av+Bv
4 0 Open 1 1 = 4Av+Bv
FAIL OPEN -0.125 1.5
12 50 Closed 0 0 = 12Av+Bv
Av = -0.0625 Av = 0.0625
Open Av = -0.125 Av = 0.125 Open Bv = -0.25
Bv = 1.25
V Bv = 1.5 Bv = -1.5 3 Way Valve
V
a Split Range a
l Valves l
v v
e e
Closed Closed
4 12 20 4 12 20
Controller Output (mA) Controller Output (mA)
PAGE 43 OF 48
Appendix IV
General Information
Pipe dimensions to ASME B36.1 /API 5L
Plastic Lined Pipe Dimensions
CRP Flex-Rite Ltd Lined Pipe Dimensions www.crp.co.uk

Spool NB in PTFE Thickness mm Pipe Wall Thickness mm
½ 2.0 2.9
¾ 2.0 2.9
1 3.2 3.4
1½ 3.2 3.7
2 3.3 3.9
3 3.3 5.5
4 4.5 6.0
6 5.5 7.1
8 Standard 5.0 7.0
8 Heavy 8.0 7.0
10 Standard 5.0 7.8
10 Heavy 9.0 7.8
12 Standard 6.0 8.4
12 Heavy 9.5 8.4
PAGE 44 OF 48
Appendix IV
General Information
Table of Roughness Coefficients
For turbulent flow the friction coefficient depends on the Reynolds Number and the roughness of the duct or pipe wall. Relative
roughness for materials are determined by experiments.
Roughness Coefficients ε
Roughness Coefficient ε
Surface
0.001 m ft
Copper, Lead, Brass, Aluminium 0.001 – 0.002 3.33 – 6.7 10-6
PVC and Plastic Pipes 0.0015 – 0.007 0.5 – 2.33 10-5
Stainless Steel 0.015 5 10-5
Commercial Steel Pipe 0.045 – 0.09 1.5 - 3 10-4
Drawn Steel 0.015 5 10-5
Weld Steel 0.045 1.5 10-4
Galvanized Steel 0.15 5 10-4
Rusted Steel(corrosion) 0.15 – 4 5 - 133 10-4
New Cast Iron 0.25 – 0.8 8 - 27 10-4
Worn Cast Iron 0.8 – 1.5 2.7 - 5 10-3
Rusty Cast Iron 1.5 – 2.5 5 – 8.3 10-3
Asphalted Cast Iron 0.01 – 0.015 3.33 - 5 10-5
Smoothed Cement 0.3 1 10-3
Ordinary Concrete 0.3 - 1 1 – 3.33 10-3
Coarse Concrete 0.3 - 5 1 – 16.7 10-3
Well Planed Wood 0.18 – 0.9 6 - 30 10-4
Ordinary Wood 5 16.7 10-3
Darby 3K Coefficient Values (Reference Darby Chemical Engineering April 2001)
Fitting r/D (L/D)eq Km Ki Kd
Tees, Flow Threaded 1.0 60 500 0.274 4.0
Through Threaded 1.5 None 800 0.14 4.0

Branch Flanged 1.0 20 800 0.28 4.0
(as elbow) Stub-in branch None 1000 0.34 4.0
Tees, Flow Threaded 1.0 20 200 0.091 4.0

Through Flanged 1.0 None 150 0.017 4.0
Run Stub-in branch None 100 0 0
Diaphragm Dam Type None 1000 0.69 4.9
Plug 3 way Branch 90 500 0.41 4.0
Plug 3 way Through 30 300 0.14 4.0
Plug Straight 18 300 0.084 3.9

Valves Gate β=1 8 300 0.037 3.9
(ρ in lb/ft3)
Globe β=1 340 1500 1.70 3.6
−0.5
Swing Check
vmin = 35 ρ 100 1500 0.46 4.0
−0.5
Lift Check
vmin = 40 ρ 600 2000 2.85 3.8
PAGE 45 OF 48
Appendix IV
General Information
th
Control Valve Sizing Coefficients (Reference Fisher Handbook 4 Edition)
Single Ported Globe Style Valve Bodies
Size (in) Plug Type Characteristic Port φ (in) Travel (in) Cv
½ Stem Guided Equal % 0.38 0.5 2.41
¾ Stem Guided Equal % 0.56 0.5 5.92
1 Microform Equal % ⅜-¾ ¾ 3.07-8.84
1 Cage Guided Linear / Equal % 15/16 ¾ 20.6/17.2
1½ Microform Equal % ⅜-¾ ¾ 3.2- 10.2
1½ Cage Guided Linear / Equal % 1⅞ ¾ 39.2/35.8
2 Cage Guided Linear / Equal % 25/16 1⅛ 72.9/59.7
3 Cage Guided Linear / Equal % 37/16 1½ 148/136
4 Cage Guided Linear / Equal % 4⅜ 2 236/224
6 Cage Guided Linear / Equal % 7 2 433/394
8 Cage Guided Linear / Equal % 8 3 846/818
Size (in) Valve Style Degrees Opening Cv
1 V-Notch Ball Valve 60 / 90 15.6 /34.0
1½ V-Notch Ball Valve 60 / 90 28.5 / 77.3
2 V-Notch Ball Valve 60 / 90 59.2 / 132
2 Butterfly Valve 60 / 90 58.9 / 80.2
3 V-Notch Ball Valve 60 / 90 120 / 321
3 Butterfly Valve 60 / 90 115 / 237
4 Butterfly Valve 60 / 90 270 / 499
6 Butterfly Valve 60 / 90 664 / 1260
8 Butterfly Valve 60 / 90 1160 / 2180
10 Butterfly Valve 60 / 90 1670 / 3600
PAGE 46 OF 48
Appendix IV
General Information
Worcester Series 5 Flanged Ball Valve
Worcester Series 44/459 Reduced Bore Ball Valves
Note that the equivalent length of pipe has been declared which requires a friction coefficient at turbulence to be
determined to allow a K value to be calculated; see later.
PAGE 47 OF 48
Appendix IV
General Information
Atomac AKH3 Lined Ball Valves
Flowserve Corporation ASF Inline Strainers
PAGE 48 OF 48
P & I Design Ltd
Process Instrumentation Consultancy & Design
2 Reed Street, Gladstone Industrial Estate,

Thornaby, TS17 7AF, United Kingdom.
Tel. +44 (0) 1642 617444 Fax. +44 (0) 1642 616447
Web Site: www.pidesign.co.uk
PROCESS MODELLING
SELECTION OF
THERMODYNAMIC METHODS
by
John E. Edwards
jee@pidesign.co.uk
MNL031B 10/08
PAGE 1 OF 38
Process Modelling
Selection of Thermodynamic Methods
Contents
1.0 Introduction
2.0 Thermodynamic Fundamentals

2.1 Thermodynamic Energies
2.2 Gibbs Phase Rule
2.3 Enthalpy
2.4 Thermodynamics of Real Processes
3.0 System Phases

3.1 Single Phase Gas
3.2 Liquid Phase
3.3 Vapour liquid equilibrium
4.0 Chemical Reactions

4.2 Reaction Chemistry Applied
5.0 Summary
Appendices
I Enthalpy Calculations in CHEMCAD

II Thermodynamic Model Synopsis – Vapor Liquid Equilibrium
III Thermodynamic Model Selection – Application Tables
IV K Model – Henry’s Law Review
V Inert Gases and Infinitely Dilute Solutions
VI Post Combustion Carbon Capture Thermodynamics
VII Thermodynamic Guidance Note
VIII Prediction of Physical Properties
Figures
1 Ideal Solution Txy Diagram

2 Enthalpy Isobar
3 Thermodynamic Phases
4 van der Waals Equation of State
5 Relative Volatility in VLE Diagram
6 Azeotrope γ Value in VLE Diagram
7 VLE Diagram and Convergence Effects
8 CHEMCAD K and H Values Wizard
9 Thermodynamic Model Decision Tree
10 K Value and Enthalpy Models Selection Basis
PAGE 2 OF 38
MNL 031B Issued November 2008, Prepared by J.E.Edwards of P & I Design Ltd, Teesside, UK www.pidesign.co.uk
Process Modelling
References
1. C.C. Coffin, J.Chem.Education 23, 584-588 (1946), “A Presentation of the Thermodynamic

Functions”.
2. R.M. Felder and R.W. Rousseau, “Elementary Principles of Chemical Processes”, 2nd
Edition, John Wiley and Sons.
3. R.C. Reid, J.M. Prausnitz, B.E. Poling, “The Properties of Gases and Liquids”, 4th Edition,
McGraw Hill.
4. I. Smallwood, “Solvent Recovery Handbook”, Edward Arnold, 1993.
5. R.H.Perry, “Chemical Engineers’ Handbook”, McGraw Hill.
6. R.Sander, “Compilation of Henry’s Law Constants for Inorganic and Organic Species of
Potential Importance in Environmental Chemistry”, Max-Planck Institute, Version 3, April
1999.
7. J.R.W.Warn, “Concise Chemical Thermodynamics”, van Rostrand Reinhold, 1969.
8. Kent, R. L. and Eisenberg, Hydrocarbon Processing, Feb. 1976, p. 87-92.
10. O.Levenspiel, “Chemical Reaction Engineering”, Wiley, 2nd Edition, 1972.
11. J.Wilday and J.Etchells, “Workbook for Chemical Reactor Relief Sizing”, HSE Contract
Research Report 136/1998.
12. H.S.Fogler, “Elements of Chemical Reaction Engineering”, 3rd Edition, Prentice Hall, p122.
13. K.J.Laidler, “Theories of Chemical Reaction Rates”, New York, R.E.Krieger, 1979, p38.
Acknowledgements
This paper has been developed from experience gained whilst working in the simulation
field. This work has been supported throughout by Chemstations, Houston, Texas, TX77042
www.chemstations.com and the author is particularly indebted to Aaron Herrick and David
Hill for their continued and unstinting help.
PAGE 3 OF 38
Process Modelling
1.0 INTRODUCTION
The selection of a suitable thermodynamic model for the prediction of the enthalpy-H and
the phase equilibrium-K is fundamental to process modelling. An inappropriate model
selection will result in convergence problems and erroneous results. Simulations are only
valid when the appropriate thermodynamic model is being used. The selection process is
based on a detailed knowledge of thermodynamics and practical experience. Most
simulators are provided with Wizards to aid selection which should be used with caution.
The selection process is guided by considering the following:-
Process species and compositions.

Pressure and temperature operating ranges.
System phases involved.
Nature of the fluids.
Availability of data.
There are four categories of thermodynamic models:-
Equations-of-State (E-o-S)
Activity coefficient (γ)
Empirical
Special system specific
This paper is not intended to be a rigorous analysis of the methods available or in their
selection but is offered as an “aide memoire” to the practicing engineer who is looking for
rapid, realistic results from his process models.
The study of complex systems invariably involves extensive research and considerable
investment in manpower effort by specialists. There are extensive sources of physical
property data available from organisations such as DECHEMA www.dechema.de, DIPPR
www.aiche.org/dippr/ , TÜV NEL Ltd www.ppds.co.uk amongst others.
This paper presents selection methods developed in discussions with engineers in the field.
The validity of the thermodynamic models being used should be tested against known data
whenever possible.
PAGE 4 OF 38
Process Modelling
2.0 THERMODYNAMIC FUNDAMENTALS
2.1 Thermodynamic Energies(1)
The thermodynamic fundamentals of fluid states in relation to energies and phase behaviour
needs to be thoroughly understood.
Four thermodynamic variables determine six thermodynamic energies:
Intensive variables Extensive variables (capacity)

Pressure (P) Volume (V)
Temperature (T) Entropy (S)
We define thermodynamic energy as follows:
Energy = Intensive variable x Extensive variable

P or T V or S
TS represents internal bound energy isothermally unavailable.

PV represents external free energy.
Helmholtz Free Energy (F) is the Internal Energy available for work and is part of the
Internal Energy (U)
We have the following energy relationships:
Internal Energy U =T S +F
Gibbs Free Energy G =F +P V
Enthalpy H =T S +F +P V
H =U +P V
When considering chemical reactions we have
Chemical Energy = Chemical Potential Factor x Capacity Factor
(
dU = µi − µi dni
0
)
Where dni is change in species i moles
µi is chemical potential species i
dU = T dS − P dV + ∑ µi dni
i
For equilibrium ∑ µi dni = 0
i
Other equilibrium conditions dF = 0 (constV & T) dG = 0 (constP & T)

dU = 0 (constS & V ) dH = 0 (constS & P )
It can be shown that G = ∑ µ i ni

i
PAGE 5 OF 38
Process Modelling
2.2 Gibbs Phase Rule(2)
The variables that define a process condition are in two categories
Extensive variables moles, mass, volume
Intensive variables temperature, pressure, density, specific volume,

mass and mole fractions of components i.
The number of intensive variables that can be independently specified for a system at
equilibrium is called the number of degrees of freedom F and is given by the Gibbs Phase
Rule. In a system involving no reactions this is given by:
F = 2 +m −p
Where m = no of chemical species i
p = number of system phases
With r independent reactions at equilibrium
F = 2 +m −r −p
When defining a stream condition in the model the phase rule applies.
Consider a single component liquid in equilibrium with its vapour and an inert.
Giving m = 2 p = 2 F = 2
Two variables P and T or Vapour fraction (v) with T or P will define the stream.
For a binary liquid system one degree of freedom is consumed by the composition leaving
either P or T to be specified. In a VLE system it is preferable to specify P which then allows
system analysis using Txy plots.
When setting up a Flash UnitOp applying the phase rule will ensure that the relevant flash
conditions are being set. The stream flash calculation can be used to determine the boiling
point and dew point of mixtures with and without inerts present by applying the following:
The bubble point of a liquid at the given pressure is determined by

a flash calculation at a vapour fraction of 0.
The dew point of a vapour at the given pressure is determined by

a flash calculation at a vapour fraction of 1.
Note that for a pure component the bubble point and the dew point are identical so a flash
calculation at a vapour fraction of 0 or 1 will yield the same result
Figure 1 shows the Txy diagram for Benzene/Toluene, a near ideal mixture. The bubble
point for a given composition is read directly from the liquid curve and the dew point is read
directly from the vapour curve.
PAGE 6 OF 38
Process Modelling
2.2 Gibbs Phase Rule(2)(Cont)
The bubble point of a mixture is determined by trial and error from value of Tbp that
satisfies:
*
P = ∑ xi pi Tbp ( )
The dewpoint of a mixture is determined by trial and error from value of Tdp that satisfies:
 
 yi P
∑ =1
 i
( )
 p* Tdp 

The following table is presented as an “aide memoire” to show the relationships between
volumes, moles, and mass.
Table Presenting Molar and Mass Relationships for Mixture with “i” Species
Volume in Mass in 1 Molar
MW % Mass Flow %
Component 1 m3 m3 % w/w Flow
v/v mol
kg/kmol m3/m3 kg/m3 kg/h kmol/h
PA PAMA 100 P A M A W PA MA W PA
A MA PA VA = PA
100 2241.5 ∑ Pi M i ∑ Pi M i ∑ Pi M i
PB PB MB 100 PB M B W PB M B W PB
B MB PB VB = PB
100 2241.5 ∑ Pi M i ∑ Pi M i ∑ Pi M i
PC PC MC 100 PC MC W PC M C W PC
C MC PC VC = PC
100 2241.5 ∑ Pi M i ∑ Pi M i ∑ Pi M i
Total 100 1
∑ Pi Mi 100 W
100 W
100
2241.5 ∑ Pi M i
Acknowledgements to the late Doug Lindsley for this format.
We have defined: 1 g-mole of any gas occupies 22.415 litre(dm3) at 0ºC and 1 atmosphere.
Therefore we can say that the same g-mole of any gas will occupy the same volume giving:
Mole % = Volume %
__
M
For a Total Flow of W (kg/h) and a mixture density of ρG0 = (kg/m3) we have:
2241.5
__
∑
Volumetric Flow Q =
W 2241.5 W
= (Nm3/h) where average mw M = Pi M i (kg/kmol)
GO ∑ Pi Mi 100
To correcting for temperature and pressure gas density calculations are calculated from:
ρG = M W × Pf × 273 kg 3
/ m
22.415 Zf Tf
where 22.415 is in units of litre(dm3)/g-mole or m3/kg-mole of any gas at NTP(0ºC,1atm),
Mw is molecular weight g/mol or kg/kmol.
PAGE 7 OF 38
Process Modelling
2.3 Enthalpy
Enthalpy is the sum of the internal energy (U) and the external free energy (PV) where:
H =U +P V
The heat supplied is given by:
dQ = dU + P dV
The sign convention should be noted and is + for heat added and dU gain in internal energy
dU = Cv dT
The specific heat at constant pressure Cp is related to heat input:
dQ = Cp dT
The adiabatic index or specific ratio γ is defined:
Cp
γ =
Cv
It can be shown that the following relationship holds
Cp − Cv = R
The heating of a liquid at constant pressure e.g. water is considered in Figure 2. This shows
the relationships between the enthalpies in the different phases namely the sensible heat in
the liquid phase, the latent heat of vaporisation during the vapour liquid equilibrium phase
and the superheat in the gas phase.
Enthalpy is calculated using Latent Heat (LATE) in the liquid and vle phases and E-o-S
(SRK) in the superheated or gas phase.
Appendix I reviews the calculation methods adopted in CHEMCAD. A standard reference

state of 298ºK for the liquid heat of formation is used providing the advantage that the
pressure has no influence on the liquid Cp.
The enthalpy method used will depend on the K-value method selected as detailed in
Appendix II. CHEMCAD forces the following H-values from K-value selected.
Equilibrium-K Enthalpy-H
Peng Robinson (PR) PR
Grayson-Streed-Choa-Seeder(GS) Lee Kessler (LK)
ESSO LK
Benedict-Webb-Rubin-Starling (BWRS) BWRS
AMINE AMINE
Special methods are used for:

Enthalpy of water steam tables (empirical)
Acid gas absorption by DEA and MEA
Solid components
PAGE 8 OF 38
Process Modelling
2.4 Thermodynamics of Real Processes(7)
To establish if a real process is possible we need to consider:
∆G = ∆H − T ∆S
The values for ∆H are determined from the heats of formation of the components and for ∆S
from thermodynamic property tables. Superscript 0 indicates materials present in standard
state at 298ºK.
For isothermal processes at low temperature the ∆H term is dominant. At absolute zero ∆S
and T are zero so ∆G = ∆H. The relationship shows ∆S becoming of increasing importance
as the temperature increases.
Adsorption Processes
The enthalpy change is ∆H = ∆G + T∆S with ∆G being necessarily negative.

All adsorptions with negative entropy change, which comprise all physical and the great
majority of chemical adsorptions, are exothermic.
Evaporation Processes
When a liquid boils the vapour pressure is equal to the atmospheric pressure and the vapour
is in equilibrium with the liquid. If there is no superheat the process is reversible and ∆G = 0
and the entropy change can be calculated:
∆H vaporisation
∆S =
TB
Entropies of vaporisation, at these conditions, have values near 88 J/molºK, and substitution
in the above gives Trouton’s rule. However in the case of water, due to significant hydrogen
bonding, the entropy change on evaporation is larger at 108.8 J/molºK.
Endothermic Chemical Processes
The link between Gibbs free energy and the reaction equilibrium constant K is represented
by the equation
∆G = -RT log K
A reaction will proceed provided ∆G is negative. The reaction temperature can alter the sign
and therefore the process feasibility.
Chemical Equilibrium
For a reaction at equilibrium (all reactions can be considered equilibrium since no reaction
goes to completion) there is no net reaction in either direction and we have:
∆G = 0
In CHEMCAD the Gibbs reactor is based on the principal that at chemical equilibrium the
total Gibbs free energy of the system is at its minimum value. The Gibbs reactor can be used
in the study of combustion processes including adjustment of air to fuel ratios and
calculation of the heats of reaction.
PAGE 9 OF 38
Process Modelling
3.0 SYSTEM PHASES
There are three phase states namely solid, liquid and gas. Processes comprise either single
phase or multiphase systems with separation processes involving at least two phases.
Processes involving solids such as filtration and crystallisation, solid – liquid systems and
drying, solid – gas system are special cases and receive no further consideration here.
The primary area of interest for thermodynamic model selection involve two phases.
Liquid – liquid systems, such as extraction and extractive distillation, where liquid – liquid
equilibrium (LLE) is considered and vapour liquid systems, such as distillation, stripping
and absorption, where vapour – liquid equilibrium (VLE) is considered.
Figure 3 shows the inter-relationships between the system phases for a series of isotherms
based on the Equation of State (E-o-S) due to van-der-Waal. This figure provides the first
indication of the validity of making a thermodynamic model selection for the K-value on the
basis of the system phases namely single phase gas by E-o-S and VLE by activity
coefficient.
3.1 Single Phase Gas(2)
An E-o-S relates the quantity and volume of gas to the temperature and pressure.
The ideal gas law is the simplest E-o-S
P V =n R T
Where P = absolute pressure of gas

V = volume or volume of rate of flow
n = number of moles or molar flowrate
R = gas constant in consistent units
T = absolute temperature
In an ideal gas mixture the individual components and the mixture as a whole behave in an
ideal manner which yields for component i the following relationships
P i V = ni R T
pi ni
= = yi where yi is mole fraction of i in gas
P n
pi = y i P
∑ pi = P where P is the total system pressure
i
µi = µi + R T ln pi
0
Note that when pi = 1 we have µi = µ0i the reference condition
As the system temperature decreases and the pressure increases deviations from the ideal gas
E-o-S result. There are many equation of state(3) available for predicting non-ideal gas
behaviour and another method incorporates a compressibility factor into the ideal gas law.
PAGE 10 OF 38
Process Modelling
3.1 Single Phase Gas(2) (Cont)
To predict the behaviour of real gases the concept of fugacity f is introduced giving:
µi = µi + R T ln f i
0
Fugacity and pressure become identical at zero pressure, where limitP→0  f → 1 

P 
Fugacity is not the actual pressure. It has to account for the actual behaviour of real gases
and to overcome the assumption of perfect behaviour being still part of the basic equation.
Fugacity is of importance when considering processes exhibiting highly non-ideal behaviour

involving vapour liquid equilibrium.
Virial Equation of State is given by the following:
P V B (T ) C (T )
=1 + + + 2
R T V V
Where B(T) is the second virial coefficient
C(T) is the third virial coefficient
Note if B = C = 0 the equation reduces to the ideal gas law.
Benedict–Webb–Rubin (BWR) Equation of State
This E-o-S is in the same form as the above equation extended to a fifth virial coefficient.
BWR is accurate for gases containing a single species or a gas mixture with a dominant
component e.g. natural gas, and provides considerable precision.
Cubic Equations of State
This represents an E-o-S linear in pressure and cubic in volume and is equivalent to the
virial equation truncated at the third virial coefficient.
One of the first E-o-S was that due to van der Waals (University of Leiden), developed in
1873, which is shown in Figure 4. This was based on two effects
1. The volume of the molecules reduces the amount of free volume in the fluid, (V-b)
2. Molecular attraction produces additional pressure. The fluid pressure is corrected
by a term related to the attraction parameter a of the molecules, (P+a/V2)
The resulting equation is:

R T a
P = − 2
(V − b ) V
d (ln f )
From the relationship: V = R T it can be shown for van der Waals equation:
dp
R T b 2 a
ln f = ln + −
(V − b ) (V − b ) R T V
PAGE 11 OF 38
Process Modelling
3.1 Single Phase Gas(2) (Cont)
The most widely used cubic E-o-S is the Soave modifications of the Redlich-Kwong (SRK)
equation which is a modification to van der Waals original equation.
R T α a
P = −
(V − b ) V (V + b )
Where α, a and b are system parameters. Parameters a and b are determined from the
critical temperature Tc and critical Pressure Pc. Parameter α is determined from a correlation
based on experimental data which uses a constant called the Pitzer Accentric Factor(3).
At the critical point the two phases (gas and liquid) have exactly the same density
(technically one phase). If T > Tc no phase change occurs. Refer to Figure 2.
Appendix VIII reviews the prediction of physical properties in further detail.
Compressibility Factor Equation of State
The Compressibility Factor E-o-S retains the simplicity of the ideal gas law but is
applicable over a much wider range of conditions.
P V =z n R T where z is the compressibility factor.
The compressibility factor, dependent on the gas temperature and pressure, varies for
different gases and is determined from reference data(5).
If data is not available for the specific gas generalised compressibility charts can be used
which require the critical temperature and critical pressure of the gas
For single phase gas systems the following guidelines for thermodynamic model selection
are proposed:
Process Application Equilibrium-K Enthalpy-H

Hydrocarbon systems
Soave-Redlich-Kwong (SRK) SRK or LATE
Pressure > 1 bar
Non-polar hydrocarbons
Pressure < 200 bar Temperature - Grayson-Streed-Choa-Seeder(GS) Lee Kessler (LK)
18ºC to 430ºC
Hydrocarbon systems
Pressure > 10 bar Peng Robinson (PR) PR
Good for cryogenic systems
Single species gas system
Benedict-Webb-Rubin-Starling (BWRS) BWRS
Gas compression
PAGE 12 OF 38
Process Modelling
3.2 Liquid Phase
On systems involving liquid phases the thermodynamic K-value selection is driven by the
nature of the solution. Appendix II provides a summary of thermodynamic selection criteria
considered in this section.
The following five categories are considered:
Ideal solution
These solutions are non-polar and typically involve hydrocarbons in the same homologous
series.
Non-ideal solution – regular
These solutions exhibit mildly non ideal behaviour and are usually non-polar in nature.
Polar solutions – non-electrolyte
These exhibit highly non-ideal behaviour and will use activity coefficient or special K-value
models.
Polar solutions – electrolyte
Electrolytes are not considered in detail here.

However, it should be noted that in modelling they can be treated as true species (molecules
and ions) or apparent species (molecules only)
There are two methods
MNRTL uses K-value NRTL and H LATE
Pitzer method has no restrictions
Binary interaction parameters (BIPs) are required by both methods for accurate modelling.
Special
Special models have been developed for specific systems.
In non-polar applications, such as hydrocarbon processing and refining, due to the complex
nature of the mixtures and the large number of species pseudo components are created based
on average boiling point, specific gravity and molecular weight. The alternative is to specify
all species by molecular formula i.e. real components.
PAGE 13 OF 38
Process Modelling
3.2 Liquid Phase (Cont.)
Ideal Solutions(3)
In an ideal solution the chemical potential μi for species i is of the form:
µi = µi + R T ln (xi )
0
where µ0i is the chemical potential of pure component i
If an ideal solution is considered in equilibrium with a perfect gas the phase rule
demonstrates that the two phases at a given T and P are not independent.
Raoult’s Law describes the distribution of species i between the gas and the liquid phases
p i = y i P = xi p i
0
at temperature T
Raoult’s Law is valid when xi is close to 1 as in the case of a single component liquid and
over the entire composition range for mixtures with components of similar molecular
structure, size and chemical nature.
The members of homologous series tend to form ideal mixtures in which the activity
coefficient γ is close to 1 throughout the concentration range.
The following systems can be considered suitable for Raoult’s Law.
1 Aliphatic hydrocarbons
Paraffins CnH2n+2 n-hexane (C6H14) n-heptane (C7H16)

Olefines CnH2n
Alcohols CnH2n+1•OH methanol (CH3•OH) ethanol (C2H5•OH)
2 Aromatic hydrocarbons
benzene (C6H6) toluene (C6H5•CH3)
For ideal liquid systems the following guidelines for thermodynamic model selection are
proposed
Equilibrium-K Enthalpy-H
Ideal Vapour Pressure(VAP) SRK
In dilute solutions when xi is close to 0 and with no dissociation, ionisation or reaction in

the liquid phase Henry’s law applies where:
p i = y i P = xi H i at temperature T
Henry’s law constants Hi for species i in given solvents are available. Typical applications
include slightly soluble gases in aqueous systems. Refer Appendix IV for further details.
PAGE 14 OF 38
Process Modelling
Non-ideal solutions(3)
In a non ideal solution the chemical potential μi for species i is of the form:-
µi = µi + R T ln (γ i xi )
0
Where γ i is the activity coefficient and component activity ai = γ i xi
Consider a non-ideal solution in equilibrium with a perfect gas we can derive an equation of
the form:
p i = k i γ i xi
p
Raoult’s law when γi→1 and xi→1 k i = p0i giving γ i = 0 i = 1
p i xi
Henry’s law when γi→1 and xi→ 0 giving k i = Hi
For vapour liquid equilibrium at temperature T and pressure P the condition of

thermodynamic equilibrium for every component i in a mixture is given by:
f vi = f li
f vi note φi = 1 for ideal gases
Where the fugacity coefficient φi =
yi P
The fugacity of component i in the liquid phase is related to the composition of that phase
by the activity coefficient γ as follows:
a f
γ i = i = li 0
xi xi f i
0
The standard state fugacity f i is at some arbitrarily chosen P and T and in non-electrolyte
systems is the fugacity of the pure component at system T and P.
Regular solutions
Regular solutions exhibit mildly non-ideal behaviour and occur in non-polar systems where
the component molecular size, structure and chemical nature do not differ greatly. These
systems can be modelled using an E-o-S.
K-values are calculated from the following relationships using fugacity coefficients
y i φli
Ki = = where fugacity coefficients φ vi = f vi and φli = f li
xi φ vi P xi P
Process Application Equilibrium-K Enthalpy-H

General hydrocarbon (same homologous series)
PR PR
System pressure > 10 bar
Branch chained hydrocarbon
SRK SRK
System pressure > 1 bar
Heavy end hydrocarbons
ESSO LK
System pressure < 7 bar Temperature 90C to430C
Branch-chained and halogenated hydrocarbon
MSRK SRK
Some polar compounds
PAGE 15 OF 38
Process Modelling
Polar non-electrolyte solutions
These are systems where the liquid phase non-idealities arise predominantly from molecular
associations. These systems must be modelled using activity coefficient methods which will
require binary interaction parameters for accuracy.
The vapor phase is taken to be a regular solution giving

y i φli γ i f 0li
Ki = = =
xi φ vi φ vi P
0
Where f li standard fugacity comp i
φ vi fugacity coefficient vapour comp i
γ i activity coefficient
Models covered by the activity coefficient method include NRTL, UNIQUAC, Wilson,
UNIFAC, HRNM, Van Laar, Margules and GMAC.
In making a selection the following should be considered
Wilson, NRTL, and UNIQUAC When sufficient data is available (>50%)

UNIFAC When data is incomplete (<50%)
PAGE 16 OF 38
Process Modelling
3.3 Vapour Liquid Equilibrium(4)
VLE diagrams provide a very useful source of information in relation to the suitability of
the K-value selected and the problems presented for the proposed separation. Having
selected a K-value method test the TPxy and VLE diagrams against known data for the
pure components and azeotropes if present.
Figure 5 in the attachments shows the VLE diagrams for N-Hexane systems.
N-Hexane(1)/N-Heptane(2) can be considered close to representing ideal behaviour which

is indicated by the curve symmetry (γ ≅ 1).The different binary systems presented in
Figure 5 demonstrate the effect of an increasing α and its influence on ease of separation.
We can investigate the effect of γ on α by considering the following
p1 = γ1 x1 p1 p2 = γ 2 x2 p2
0 0
and
γ1 p1 γ1
0
α = = α0 where α0 is the ideal mixture value

γ 2 p2
0
γ2
Since γ > 1 is the usual situation, except in molecules of a very different size, the actual
relative volatility is very often much less than the ideal relative volatility particularly at the
column top.
Values of γ can be calculated throughout the concentration range using van Laar’s equation
2
 
 1 
γ =
ln 1 A12   where A12 = ln γ1∞ with ∞ representing infinite dilution
 1 + A12 x1 
 A 21 x2 
An extensive data bank providing values of parameter Axy are available from DECHEMA.
Values of γ can also be calculated at an azeotrope which can be very useful due to the
extensive azeotropic data available in the literature.
P
At an azeotrope we have x1 = y1 giving y1 P = x1 γ1 p10 resulting in γ1 = 0
p1
Figure 6 in the attachments shows the VLE diagrams for N-Hexane(1)/Ethyl Acetate(2)
system. CHEMCAD Wizard selected K-value NRTL and H Latent Heat and it can be seen
that the model is reasonably accurate against known data. The γ values are shown and their
influence seen at the column bottom and top.
Figure 7 in the attachments shows the VLE diagrams for Ethanol(1)/Water(2) using K-value
method NRTL and SRK which clearly demonstrates the importance of model selection. To
achieve convergence for high purity near the azeotropic composition it is recommended to
start the simulation with “slack” parameters which can be loaded as initial column profile
(set flag) and then tighten the specification iteratively.
PAGE 17 OF 38
Process Modelling
4.0 CHEMICAL REACTIONS
The molecularity of a reaction is the number of molecules of reactant(s) which participate in

a simple reaction consisting of one elementary step.
Uni-molecular
One molecule decomposes into two or more atoms/molecules A→B+C
One molecule isomerizes into a molecule with a different structure A→B
Bimolecular
Two molecules can associate A+B→AB
Two molecules can exchange A+B→C+D
The reaction rate(9) depends on the reaction order. First order reaction conversion varies with
time and second order reaction conversion varies with square of the reactant concentrations.
First order reactions have the highest rate where the conversion is least, i.e. time zero.
The kinetics of a reaction is determined from the Arrhenius rate law which states that the
rate of a chemical reaction increases exponentially with absolute temperature and is given
by:
 − Ea 
k = A exp  

R T 
where R = universal gas constant = 8.314 J / °K mol
Ea = activation energy J / mol
A = frequency factor or pre-exponential factor consistent units
The values of Ea and A for a reaction can be determined experimentally by measuring the
rate of reaction k at several temperatures and plotting ln k vs 1/T. Applying ln we have:
 Ea  1 
ln k = ln A −  
 T


 R  
Ea is determined from the slope Ea/R and A from ln A the intercept of 1/T.
In many applications the reaction kinetics will not be known. In these cases the overall heat
of reaction ∆Hr and frequency factor f are required to establish reactor thermal design and
stability. If the heat of reaction is not known it can be estimated from the standard heats of
formation, ∆Hf0 (5), the stoichiometric coefficients νi of the reactant and product species i
involved, using Hess’s Law(2, page 428) as follows:
∆H r = ( )
∑ ν i ∆Hf0 i −
Pr oducts
(
∑ ν i ∆Hf0 i
Re ac tan ts
)
In applying Hess’s Law it is important to correctly apply the heats of formation for the
reaction phases involved.
Appendix I reviews the CHEMCAD handling of the enthalpy of reactions in some detail.
PAGE 18 OF 38
Process Modelling
The activation energy Ea cannot be derived logically from the heat of reaction ∆Hr but can
be estimated using a thermodynamics analogy(10, pages 21-34), where we have:
For liquids and solids: E a = ∆H r − R T

For gases: Ea = ∆Hr – (molecularity-1) RT
The Polanyi-Semenov equation can also be used: Ea = C – α (-∆Hr), α and C are constants.
For exothermic reactions α = -0.25 and C = 48 kJ/mol
For endothermic reactions α = -0.75 and C = 48 kJ/mol.
The values can vary with reaction type (12, 13)and should be validated from reference sources.
The units for Ea and A are used in various forms so caution is required in their use. Ea is
usually in the form energy/(mol reactant species) and A in mol/s referenced to reactant
volume, depending on the units of k.
In a reaction, where the total moles of reactant Nr is converted in reaction time θ, the
conversion rate r given by:
N r mol/s
r =
θ
Total heat of reaction H is given by: H = N r ∆H r
The frequency factor f in units of mol/m3s is derived from the reactant mix volume Vr
r
f = mol/m3s
Vr
The mean heat output from the reaction is given by: Q r = r ∆H r
4.2 Reaction Chemistry Applied

Exothermic reactions require a detailed understanding of the reaction kinetics to determine

reaction rate and heat of reaction using screening tests using the appropriate calorimeter(11)
or from references.
For exothermic reactions to be carried out safely, the heat removal capability Q of the
reaction system must exceed the maximum predicted heat output Qr by an acceptable
margin. A thermal runaway (increasing reaction temperature increases rate of reaction) will
occur if the heat cannot be removed fast enough, further accelerated by a reduction in heat
transfer area due to a decrease in reactor contents.
It may not always be possible to design for stability where not enough heat transfer area is
available for the design temperature difference. However, stability will be assured if heat is
removed by boiling one or more of the components since this tends to make the system
isothermal. For a system U and design set ∆Tm there is an equilibrium heat transfer area
where heat removal capability equals reaction heat output. This consideration determines an
acceptable reactor size to ensure adequate heat transfer area under all reaction conditions.
PAGE 19 OF 38
Process Modelling
5.0 SUMMARY
CHEMCAD provides a Wizard to assist in thermodynamic model selection. The selection is

essentially based on the component list and operating temperature and pressure ranges. The
Wizard decides on the model to use from E-o-S, activity coefficient, empirical and special.
If inadequate BIP data is available for the activity coefficient method the Wizard defaults to
UNIFAC. The key decision paths in the method are shown in Figure 8 in the attachments.
When using the Wizard, initially exclude utility streams from the component list as the
presence of water for example will probably lead to an incorrect selection.
The following additional points should to be considered when setting the K-Value
Vapour phase association typical systems acetic acid, formic acid, acrylic acid
Vapour fugacity correction set when using an activity coefficient method P > 1bar
Water/hydrocarbon solubility immiscibility valid only for non activity coefficient

methods for which water is assumed to be miscible
Salt considers effect of dissolved salts when using the Wilson

method
A thermodynamic model decision tree based on system phases is shown in Figure 9.
A synopsis on Thermodynamic Model Selection is presented in Appendix II and Tables for

Thermodynamic Model Selection based on application are shown in Appendix III.
PAGE 20 OF 38
Process Modelling
Appendix I
Enthalpy Calculations in CHEMCAD
Stream Enthalpy by Latent Heat Model
CHEMCAD calculates the stream enthalpy beginning at the ideal gas heat of formation referenced
at 25°C, 1 atm, gas [A], subtracts the heat of vaporization at 25°C and 1 atm [HoV] to give the ideal
liquid heat of formation at 25°C, 1 atm, liquid [B]. Using Cp liquid, the liquid enthalpy from 25°C
to the desired temperature is calculated. This temperature can be the stream temperature and if the
stream is a liquid the enthalpy calculation is complete.
If the stream is vapor, the calculation of liquid enthalpy continues until the boiling point at Tb [C]
and the heat of vaporization at this temperature [HoV] is added to come to the gas state [D]. From
here Cp ideal gas is used to come to the stream temperature [C], if this is higher than the boiling
point as shown in the diagram.
Enthalpy Diagram of Stream Enthalpy Calculation
Using the liquid heat of formation as a starting point, instead of the gas heat of formation, gives the
advantage that the pressure has no influence on Cp liquid. If the stream is liquid this gives the
optimum solution. If the stream is a gas, there will still be a small problem if the stream pressure is
high, because Cp gas is measured for ideal gas only and there is no pressure correction available.
PAGE 21 OF 38
Process Modelling
Appendix I
Stream Enthalpy by Equation of State Model
The gas enthalpy can also be calculated using an Equation of State.
CHEMCAD begins in that case with the ideal gas heat of formation. This has the advantage for the
gas phase that the pressure is part of the enthalpy.
The gas models are SRK, PR, Lee Kessler, BWRS and others. In the liquid phase these models are
not as good as the Cp liquid calculation using the latent heat model. In the case the liquid is highly
non-ideal the user should select the Latent Heat model and not an Equation of State for the enthalpy
calculation. This is the reason why the thermodynamic Wizard selects NRTL, or UNIQUAC or
UNIFAC together only with Latent Heat as the best enthalpy model
Calculating the stream enthalpy at 25°C, 1 atm which means the user goes from A to B to C to D to
A. this should give the ideal gas heat of formation at 25°C, 1 atm. Theoretically the thermodynamic
rules says that, but because of errors in the measured physical properties, which are used here, there
will be a small deviation in comparison to the data of the databank if the model is latent heat.
PAGE 22 OF 38
Process Modelling
Appendix I
Enthalpy of Reactions
The calculation of enthalpy in CHEMCAD reactors is now discussed. Consider the following gas
phase reaction to check the enthalpy balance. Refer Job File EREA2.
C2H4 + H2 = C2H6 at 25°C and 1 atm
Stream No. 1 2
Temp C 25.0000* 25.0000
Pres bar 1.0000* 1.0000
Enth MJ/h 52.256 -83.906
Enthalpy balance (Str2 – Str1) -83.9 - 52.2 = -136.1 MJ/h
Vapor mole fraction 1.0000 1.0000
Total kmol/h 2.0000 1.0000
Total kg/h 30.0698 30.0700
Total std L m3/h 0.1091 0.0845
Total std V m3/h 44.83 22.41
Hydrogen kmol/h 1.0000 0.0000
Ethylene kmol/h 1.0000 0.0000
Ethane kmol/h 0.0000 1.0000
Equip. No. 1
No of Reactions 1 Specify reaction phase 1
Specify thermal mode: 2 C 25.0000 MJ/h -136.1326
Temperature Units: 3 Pressure Units: 4
Heat of Reaction Units: 4 Molar Flow Units: 1
Edit Reaction No. 1
Calc Overall Ht of Rx -136.1330 (MJ/h)
Reaction Stoichiometrics and Parameters
Reaction no. 1 Base component 1
Frac.conversion 1.0000
1 -1.0000 2 -1.0000 3 1.0000
The heat of reaction is -136.13 MJ/h, and the heat duty is also -136.13 MJ/h.
The flowrate of 1 kmol/h gives a heat of reaction of -136.13 kJ/kmol. This result can be checked
using the heat of formation in the databank.
PAGE 23 OF 38
Process Modelling
Appendix I
Enthalpy of Reactions(Cont)
Consider the following vapor phase reaction at 120°C. We can ignore the heat of condensation.
Refer Job File: EREA3
2H2 + O2 = 2 H2O at 120°C
Stream No. 1 2
Stream Name
Temp C 120.0000* 120.0000
Pres bar 1.0000* 1.0000
Enth MJ/h 8.2364 -477.95
Enthalpy balance gives heat duty: Str2 – Str1 = -477.9 -8.2 = -486.1 MJ/h
Total kmol/h 3.0000 2.0000
Total kg/h 36.0306 36.0300
Total std L m3/h 0.0861 0.0361
Total std V m3/h 67.24 44.83
Oxygen kmol/h 1.0000 0.0000
Water kmol/h 0.0000 2.0000
Equip. No. 1
Edit Reaction No. 1
Calc Overall Ht of Rx -483.6400 (MJ/h)
Reaction Stoichiometrics and Parameters for unit no. 1
1 -2.0000 2 -1.0000 3 2.0000
The heat of reaction is -483.64 MJ/h. The heat duty of the reactor is ∆H = -483.28 MJ/h. There is a
small difference between the reactor heat duty and the heat duty calculated as the enthalpy
difference of the two streams calculated manually.
PAGE 24 OF 38
Process Modelling
Appendix I
Consider the following reaction in which the product stream is liquid. Refer Job File: EREA3
2 H2 + O2 = 2 H2O at 25°C
Stream No. 1 2
Temp C 25.0000* 25.0000
Pres bar 1.0000* 1.0000
Enth MJ/h -0.00459418 -572.04
Enthalpy balance gives heat duty: Str2 – Str1 = -572.0 MJ/h
Total kmol/h 3.0000 2.0000
Total kg/h 36.0306 36.0300
Total std L m3/h 0.0861 0.0361
Total std V m3/h 67.24 44.83
Oxygen kmol/h 1.0000 0.0000
Water kmol/h 0.0000 2.0000
Water is under 25°C liquid, so the enthalpy of condensation must be included. The heat of
condensation ≈ 40.6 MJ/kmol at 1 bar.
Equip. No. 1
Edit Reaction No. 1
Calc Overall Ht of Rx -483.6400 MJ/h
Reaction Stoichiometrics and Parameters for unit no. 1
1 -2.0000 2 -1.0000 3 2.0000
The reaction enthalpy balance at 25°C, under ideal gas conditions, gives -483.6 MJ/h, being equal
to the ideal gas heat of reaction as before. Because the heat of condensation is included the heat
duty is now -569.1 MJ/h, which is close to the enthalpy difference of the output and input streams
(572 MJ/h).
PAGE 25 OF 38
Process Modelling
Appendix I
There may be a small discrepancy between the manual calculation of heat duty, which is the
enthalpy difference between the output and input streams and the heat duty calculated by the
reactor. This is because the reactor calculates the heat duty differently. Under the rules of
thermodynamics there should never be any difference between enthalpy calculations because the
method has no influence on the result as long as the initial and final conditions are identical. To
understand the enthalpy calculation which the reactor uses the following graphic shows the manual
calculation of the heat duty for the reactor.
Enthalpy Diagram of an Isothermal

Reaction
The reactor calculates the heat duty assuming the input and output streams are gas.
1. Adjust the input composition, temperature and pressure (A) to 25°C gas and 1 atm (B),
being the conditions of the ideal gas heat of formation.
2. Add the heat of reaction at 25°C at 1 atm (R)
3. Modify output composition from 25°C and 1 atm to output temperature and pressure (C).
So we go from Initial state A to Final state C via B and R. The heat duty result is C - A. In this case
the output stream vaporized so CHEMCAD has to calculate the heat of vaporization as shown.
The heat of reaction is determined from:

Heat of formation of all products(output) - heat of formation of all reactants (input) at 25°C, 1 atm.
∆H r = ( )
∑ ν i ∆Hf0 i −
Pr oducts
(
∑ ν i ∆Hf0 i
Re ac tan ts
)
Manual check Heat duty = enthalpy of the output stream (C)- enthalpy of the input stream (A)
This heat duty should be the same as the reactor heat duty, because in both cases we calculate C - A.
When one stream is gas, one stream is liquid and one stream vaporized the heat of vaporization
must be calculated. This heat of vaporization can be calculated at the normal boiling point or at the
stream temperature or at 25°C. The temperature chosen will give 3 different results due to errors in
the measured data.
PAGE 26 OF 38
Process Modelling
Appendix II
Thermodynamic Model Synopsis – Vapor Liquid Equilibrium
The primary consideration when selecting a thermodynamic model is to consider the liquid phase.
Liquid solutions are defined from five categories:
1. Ideal 2. Regular 3. Polar Non-electrolyte 4. Electrolytes 5. Special
1 Ideal Solutions are systems where the vapor phase behaves essentially as an ideal gas.
Pressure will be low (<1bar), all the molecules in the liquid phase virtually the same size and
no intermolecular forces exist.
VAP model for K-value and SRK for enthalpy are proposed. Vapor-liquid equilibrium is
according to Raoult's law:
0
y i pi
Ki = = where p0i is pure component vapour pressure
xi P
2 Regular Solutions are systems where the non-idealities stem from moderate physical
interactions due to the differences in the size and shape of the molecules with minimal
intermolecular associations. The vapor and the liquid phases are assumed to form regular
solutions that are mildly non-ideal. The following table should be considered:
K-VALUE METHOD APPLICATION NOTES

PR and SRK All non-polar hydrocarbon systems for pressures >10 bar
GS Certain wide boiling range hydrocarbon processes –18ºC to 430ºC
Processes with heavy end hydrocarbons at pressures < 7bar
ESSO
Temperatures in the range 90ºC to 200ºC
Chemicals such as branch-chained hydrocarbons, halogenated hydrocarbons and
MSRK
some polar compounds
K-values are calculated from the following relationships by applying fugacity coefficients
y i φli
Ki = = where fugacity coefficients φ vi = f vi and φli = f li
xi φ vi P xi P
3 Polar Non-electrolyte solutions are systems where the liquid phase non-idealities arise
predominantly from molecular associations. These systems must be modelled using activity
coefficient methods, which generally require BIPs for improved accuracy.
The vapor phase is taken to be a regular solution giving:
y i φli γ i f 0li
Ki = = = where
xi φ vi φ vi P
0
f li standard fugacity comp i, φ vi fugacity coeff. vapour comp i, γ i activity coeff. liquid comp i.
Models covered by activity coefficient methods include NRTL, UNIFAC, UNIQUAC, Wilson,
T.K.Wilson, Van Laar, Margules and GMAC. Use Wilson, NRTL, and UNIQUAC when
sufficient data is available (>50%) and UNIFAC when data is incomplete (<50%)
4 Electrolytes are not included in this paper.
5 Special Systems are provided for the simulation of application specific processes.
Henry’s Law, see Appendix IV. K-Amine and H-Amine model is of topical interest due to its
application to the study of post combustion carbon capture systems. See Appendix VI.
PAGE 27 OF 38
Process Modelling
Appendix III
Thermodynamic Model Selection – Application Tables
HYDROCARBONS
K-VALUE METHOD APPLICATION H-ENTHALPY
Soave-Redlich-Kwong Pressure >1bar
SRK
(SRK) (1) General hydrocarbon
Pressure >1bar
API SRK(1) SRK
General hydrocarbon
Pressure >10 bar
Peng-Robinson (PR)(1) PR
Cryogenics < -70ºC
Benedict-Webb-Ruben-Starling Pressure>1bar
BWRS
(BWRS) (1) Single species
Moderate P >7bar <200bar
Grayson-Streed (GS) (1) Temperature –18C to 430C Lee-Kessler (LK)
Pressure < 7bar
ESSO(3) Temperature 90 - 200ºC Lee-Kessler (LK)
Hydrocarbon –water
Elliott, Suresh, Donohue (ESD)(1) SRK
Hydrocarbon-gases
Hydrocarbon –water
SAFT(1) SRK
Hydrocarbon-gases
(1)
Modified SRK (MSRK) Halogenated aliphatics SRK
CHEMICALS
Vapor Pressure (VAP)(3) Ideal solutions SRK
P (0-4atm) T (275-475ºK)
Non-ideal - two liquid phases
UNIFAC(2) LATE
Heterogeneous azeotrope
Group Contribution Predictive
Non-ideal solution with dissolved solids
Wilson(2) LATE
Homogeneous azeotrope
Highly non-ideal - two liquid phases
NRTL(2) LATE
UNIQUAC(2) LATE
Margules(2) LATE
T.K.Wilson(2) LATE
Hiranuma (HRNM)(2) Highly non-ideal - two liquid phases LATE
Regular Solution(2) Moderately non-ideal (Predictive) SRK
Moderately non-ideal
Van Laar(2) LATE
Modified SRK (MSRK)(1)
Polar compounds in regular solutions SRK
4 parameter
Polar compounds in non-ideal solutions
Predictive SRK (PSRK)(1) LATE
Better than UNIFAC at high pressures
(1) Equation of State Model

(2) Activity Coefficient Model
(3) Empirical Method
Note: SRK sometimes referred to as Redlich-Kwong-Soave (RKS)
PAGE 28 OF 38
Process Modelling
Appendix III
Thermodynamic Model Selection – Application Tables
SPECIAL MODELS
Henry’s Gas Law(3) Gases dissolved in water LATE
Gas sweetening H2S-MEA-DEA
Amine (AMINE) Amine
Carbon capture CO2 absorption
Sour Water (SOUR) H2S-CO2- NH3 dissolved in H2O SRK
(1) Methanol systems with light gases
Extended SRK (TSRK) SRK
and/or water
Ionic compounds which dissolve in
Partial Pressures of Aqueous
water and disassociate e.g. HCl, NH3, SRK or LATE
Mixtures (PPAQ)
HNO3. User specified K-value.
Tri-ethylene Glycol / Water
Dehydration of hydrocarbon systems SRK
Dehydration (TEG)
Flory-Huggins (FLOR) Polymer solutions LATE
UNIFAC for Polymers
Polymer solutions LATE
(UPLM)(2)
Elliott-Suresh-Donohue Hydrogen bonding, also at high
SRK
(ESD)(1) pressure
Hydrogen bonding, also at high
SAFT (1) SRK
pressure
ACTX User specified activity coefficients LATE
K Tables User specified K - value SRK or LATE
Polynomial User specified K - value SRK or LATE
User Specified Subroutine User specified K – value SRK or LATE
(1) Equation of State Model

(2) Activity Coefficient Model
(3) Empirical Method
PAGE 29 OF 38
Process Modelling
Appendix IV
K Model - Henry’s Law Review
A good source for Henry’s Law constants is published by the Max-Planck Institute(6).
Henry’s law constant kH can be defined as:
k H = Ca pg
where Ca is concentration of species in the aqueous phase
pg is the partial pressure of that species in the gas phase
kH is at standard conditions where k θH is at T = 298.15K
3
mol aq dmaq
The common units for kH are M atm =
atm
3
mol aq maq
The official SI units for kH are M Pa =
Pa
kH kH
To convert between above unit
M atm
= 101.325
[
(molaq maq3 ) Pa ]
px
A commonly used unit is atm where k H × k H ,Inv = 55.3 a constant for water.
M atm atm
For the carbon capture CO2 – Genosorb system we have:
px
k H ,Inv pg ρfluid
= = = 3.67
atm xa mw fluid
An alternative definition for Henry’s Law is given by:
pg
H = where pg = y g P
xa
This relates xa the equilibrium mole fraction of the species in the liquid phase to its partial
pressure pg in the gas phase. Mole fraction of that species in the gas phase is yg where P is the
total system pressure. In this last case units for H are Pa / mole fraction liquid.
The Henry’s Law constant is a function of temperature and independent of total pressure at low
pressures. It can be seen that the H2S/Water and CO2/Water systems are significantly more
soluble than the N2/Water and CO/Water systems.
Henry’s Constant Data at 25ºC
Max-Planck Institute Raschig
System
M/atm bar bar
N2/Water 0.00063 87000
CO2/Water 0.034 1600 1440
H2S/Water 0.1 553
CO/Water 0.00091 60700
In CHEMCAD Henry’s Law data is given for CO2 solubility in water under Parameteric Data.
This data is presented as coefficients using the temperature dependent correlation below:
A  pg
H = Exp  + B ln T + C T + D  where H =

in units psia/mol fraction and T is in ºR.
T  xa
Henry’s Law temperature dependence can also be determined from the following correlation:
 −∆ 1 1  
= θ  so ln H  − where Tθ =298ºK
kH kH exp  T θ 
 R  T 
PAGE 30 OF 38
Process Modelling
Appendix V
Inert Gases and Infinitely Dilute Solutions
When inert gases, such as CO2, N2, H2 etc., are present with non-ideal chemicals, they present
some computational difficulties when using activity models. The K-value is calculated using:
ν i V pi
Ki =
P
The problem with this method, as far as inert gases are concerned, is that the system is very often
operating above the critical point of the pure inert gas. The standard vapor pressure correlation
cannot be accurately extrapolated into this region. It is necessary, for the inert gas only, to switch to
the Henry's Gas Law method for vapor pressure representation whenever the system temperature is
above the critical temperature of a given compound.
Each time the vapor pressure is calculated, CHEMCAD compares the critical temperature of each
compound to the system temperature. If the system temperature is greater than the critical
temperature of one or more of the compounds, then the program will check to see if the Henry's
constants are present for the components in question. If the Henry's constants are present, then, for
the "inert" compounds only, CHEMCAD will represent the vapor pressure using the Henry's
method. All other components will use the regular vapor pressure equation. If the Henry's
constants are not present, then the program remains with the regular default vapor pressure method.
In certain unusual cases, this approach can cause some numerical difficulties. If the system happens
to be operating right in the vicinity of the critical point of one of the components, then it is possible
that on one iteration the calculation will be above the critical temperature and on the next it will be
below the critical temperature. This will cause the program to switch back and forth between vapor
pressure methods, causing numerical discontinuities and non-convergence. This problem can be
overcome by telling the program to use the Henry's method globally for certain components. This
is done on the K-value screen.
Infinitely Dilute Solutions
The thermodynamic properties of infinitely dilute solutions is acknowledged as being very difficult
to predict and systems involving these conditions should always have the results from process
simulation work validated by experimental data.
The Predictive Soave-Redlich-Kwong (PSRK) equation is a group contribution equation-of-state

which combines the SRK and UNIFAC models. This concept makes use of recent developments
and has the main advantage that vapour-liquid-equilibrium (VLE) can be predicted for a large
number of systems without introducing new model parameters that must be fitted to experimental
VLE data. The PSRK equation of state can be used for VLE predictions over a much larger
temperature and pressure range than the UNIFAC approach and is easily extended to mixtures
containing supercritical compounds. Additional PSRK parameters, including light gases, allows the
calculation of gas/gas and gas/ alkane phase equilibrium.
The modified UNIFAC model (Dortmund) introduces temperature dependent interaction

parameters. This allows a more reliable description of phase behaviour as a function of temperature.
The modified UNIFAC (Dortmund) method also uses van der Waals (Q and R) properties which are
slightly different than those used in the original UNIFAC method. The main advantages of the
modified UNIFAC method are a better description of the temperature dependence and the real
behaviour in the dilute region and that it can be applied more reliably for systems involving
molecules very different in size.
PAGE 31 OF 38
Process Modelling
Appendix VI
Post Combustion Carbon Capture Thermodynamics(8)
In the study of post combustion carbon capture the K-Amine and H-Amine CHEMCAD model
has been successfully applied in the study of the absorption and desorption of CO2 in
ethanolamine solutions. Aqueous solutions of ethanolamines are used for the reactive
absorption of CO2 at atmospheric pressure. The reaction mechanisms are as follows:
2 R-NH2 + CO2 ↔ R-NH3+ + R-NH-COO-
R-NH2 + CO2 + H2O ↔ R-NH3+ + HCO3-
In CHEMCAD Amine model uses the Kent Eisenberg method to model the reactions. The
following amines are included in the Amine model allowing for further investigation as
required.
Diethanolamine (DEA)
Monoethanolamine (MEA)
Methyl diethanolamine (MDEA)
The chemical reactions in the CO2-Amine system are described by the following reactions:
RR'NH2+ ↔ H+ + RR'NH
RR'NCOO + H2O ↔ RR'NH + HCO3
CO2 + H2O ↔ HCO3- + H+
HCO3- ↔ CO3- - + H+
H2O ↔ H+ + OH-
where R and R' represent alcohol groups.
The reaction equations are solved simultaneously to obtain the free concentration of CO2. The
partial pressure of CO2 is calculated by the Henry's constants and free concentration in the
liquid phase. The heat of reaction is also accurately predicted to allow thermal studies to be
carried out.
In the study of CO2 Compression and Transport, due to CO2 being close to the super-critical
state in which the temperature is greater than the critical temperature, makes fugacity
calculation difficult. The Benedict Webb Ruben Starling equation of state has been used
because it is the only E-o-S that allows specific parameters for CO2, shown below, to be used.
PAGE 32 OF 38
Process Modelling
Appendix VII
Thermodynamic Guidance Note
Water - organic Systems
1. If no data is available UNIFAC / UNIFAC LLE is a 'reasonable' model to try. It will predict
results that are consistent and it is not unreasonable to trust UNIFAC to be near the results. The
more non-ideal the organic the less accurate the results. If using NRTL / UNIQUAC, for other
reasons, regress the behaviour of water-organic from UNIFAC.
2. If some data is available, try to validate the UNIFAC results.
3. If some data is available and sufficiently reliable, regress binary interaction parameters (BIPs)
without UNIFAC.
4. If working in ppm concentration range regress infinite dilution activity coefficients.
Only use UNIFAC if it matched data and there were difficulties regressing the data into NRTL or if
wanting to use UNIFAC for some other reason. If there are NRTL/UNIQUAC parameters and some
data for validation, use the data to validate BIPs.
UNIFAC Group Contribution Method for Hydrocarbons.
The two uses of the group contribution method are:
1. To determine pure component properties (Tb, Tc, Pc) for hydrocarbons, 15% accuracy is typical
for straight branch, C8 and lower hydrocarbons. See Appendix VIII for predictive methods.
2. Determining non-real binary behaviour due to size and shape of the two molecules.
The UNIFAC groups and their interactions are used to calculate the liquid fugacity and to determine
the size and shape of a 'part' of the molecule. Regressing BIPs for UNIFAC makes it more useful.
When UNIFAC is insufficient for the components you can still use it for the vapor phase, but it fails
on the liquid phase and on TPxy behaviour.
Interaction parameters between groups dictate the interaction between groups. The overall
behaviour is the sum of partial interactions. If the interactions between some of the groups for two
components are not available, it means that the groups are being ignored. For example acetic acid
and xylene have groups that do not have known interaction parameters, which means that part of the
shape of the two is being ignored.
There is no H2O group. This means that water is considered to be an ideal circle of ideal gas law
size when interacting with another component. H2O is not a sphere, so the liquid fugacity
calculation is wrong. The liquid fugacity for xylene-water and xylene-acetic acid is assumed to be
'regular solution,' and the liquid fugacity for xylene-acetic acid is an incomplete result.
UNIQUAC or NRTL with vapor phase association. UNIFAC is not suitable due to lack of
interaction parameters for the main groups acetic acid and xylene and there is no water subgroup.
PAGE 33 OF 38
Process Modelling
Appendix VII
Liquid Liquid Extraction
To select a K model that will support the calculation of two liquid phases, set the vapor/
liquid/liquid/solid option on the K value screen. Models NRTL, UNIQUAC, UNIFAC LLE are
suitable.
It is possible to regress Txy data for a pair of components but be sure to set the K flag V/L/L/S
option before regressing, because different regressions are used. Txy data can also be regressed for
a ternary system, such as data from a binodal.
For a discussion on alpha functions influence on the calculation of activity coefficients for the two
liquid phases reference: Smith and Van Ness, “Introduction to Chemical Engineering Thermodynamics”.
When using an activity coefficient model to determine equilibrium between two liquid phases, the
SCDS UnitOp can be used to determine separation and gamma1, gamma2 show
separation regardless of what the two phases are. The calculations for LLE on a stage are the same
that would be used for VLE on a stage. There is a special UnitOp, the extractor (EXTR) which is
nothing more than an SCDS unit modified to work for two liquid phases rather than one liquid
phase and one vapor phase. Whenever your data is expressed as an activity coefficient, you could
use the gamma regression.
The Flash UnitOp will always bring the vapor and liquid to equilibrium, which is equivalent to a
Murphree Efficiency of 1.0. Binodal plots should be obtained for verification of partitioning
behaviour. To do a single stage liquid - liquid extraction with Murphree efficiency applied Excel
UnitOp can be used to design a special UnitOp. For such low extractions set 2 stages with
efficiencies of around 0.2 to 0.3 LLE UnitOp needs a minimum of 2 stages and a single flash gives
equilibrium.
To generate rectangular coordinate(x-solute in raffinate, y-solute in extract) diagram showing the

equilibrium and operating lines export a binodal plot and tower profile plot to Excel, then combine
the data.
Regressing BIPs for NRTL( K flag set for V/L/L/S) for LLE when using UNIFAC LLE with water
present is acceptable provided the water is forming a second phase, it is always best to check with
data though.
General Rules
Liquid phase water with “anything else” most times use NRTL. You can regress NRTL BIPs for the
other components from UNIQUAC or UNIFAC if you don't have NRTL bips.
SRK is an equation of state which uses the accentric factor of a component and some 'general curve
fit' parameters from “lots of lab studies” to calculate the fugacity on the basis that both molecules in
the binary mixture are spheres, the only difference is how big they are. Again, water is not a sphere
and it's non-ideal behavior stems from its shape as well as its size.
Peng Robinson and SRK Equations of State are good for non-water mixtures of gases and excellent
for light gases and refrigerants. However they cannot handle two phase water but are good for two
phase hydrocarbons. Great for non-polar, not so good for polar solutions.
PAGE 34 OF 38
Process Modelling
Appendix VII
You can regress a BIP for binary behaviour which is really just a mixing bip (Kij=Ki/Kj=A+B*T)
If using an EOS with water there are two methods:
1. Use NRTL and turn on either Vapor Fugacity Correction (use SRK for the vapor phase fugacity)
2. Use NRTL with Henry's component set for near supercritical light gases.
Activity coefficients are good for polar solutions, if you have activity coefficient bips regressed.
UNIFAC is good for hydrocarbons, even polar hydrocarbons, if you have subgroups. Not good if
there is a liquid phase.
Batch Distillation
For a multi-component organic-water system, with regressed vapor pressure data, the first choice
would be NRTL. An equation of state is unsuitable unless the accentric factor is tuned; more details
are available in the Help section.
When using the pseudo binary method to correlate the behaviour of a mixture based on the
behaviour of pairs of components to each other, the situation may occur where this isn't valid (phase
partitioning, ternary azeotropes) because the ternary, quaternary system behaves significantly
different than pseudo binary predicts. When guessing BIPs from UNIFAC this can be a danger.
When uncertain of BIPs it is not wise to make column specifications based on composition. VLE
data is available from DECHEMA.
Regression of User Component Data
Enter the User Component screen for the physical property to be regressed and enter the upper and
lower limit temperatures with the relevant physical property data in the correct units. Note the
regression equation on this “screen is not set in stone” and may be changed.
Density is particularly difficult to achieve a regression and changing the equation to 100 the straight
line function may help as density approximates to this over a narrow range.
Successful results can be achieved with two data points only, but ensure that data at 0°C is not
entered. Key data points can be weighted e.g. 10000 to force regression through the point.
Pseudo component method is for hydrocarbons to calculate Tc and Pc ie assumes component is a

hydrocarbon. Use pseudo components for hydrocarbons.
If it is not a hydrocarbon use Joback or UNIFAC depending on the compound and do not enter an
SG; note this should have no effect on pure component regressions. If user component below mp at
60ºF do not enter SG. Joback is easier to get halogens into, more flexible groups, but UNIFAC does
a better job characterizing Poly Cyclic compounds.
When using UNIFAC if error message saying "UNIFAC groups unspecified for component" there
are no groups and the activity coefficient for that component is set = 1 ie basis will be taken as ideal
behaviour
The most important thing is to try it several ways, and understand that these estimation methods DO
NOT replace the need for actual lab data on your compound. Once laboratory data is available the
issue is resolved.
PAGE 35 OF 38
Process Modelling
APPENDIX VIII
Prediction of Physical Properties
Predictive Procedures
CHEMCAD uses individual component DIPPR coefficients for the common temperature dependent
variables such as vapour pressure, liquid density and viscosity. If DIPPR coefficients cannot be
sourced then alternative estimating procedures are resorted to.
Two group contribution methods, namely Lyderson/Joback and UNIFAC, are available for
estimating properties from functional groups contained in the molecule. If the functional group is
not available, as is the case with most organo-phosphorous compounds, these methods cannot be
used. To handle functional groups containing phosphorus copy a similar compound and then edit
the HoV, VP, et al curves with real data.
However, the Benson method includes some data for many compounds and can be used to predict
standard state Cp, ∆Hf, S. This information could be extended to include components not included
using additivity rules.
S.W.Benson “Additivity Rules for the Estimation of Thermochemical Properties” J.Chem.Phys., pp309-310, 29, 546 (1968)
The pseudo-component method estimates properties of hydrocarbons in the form of lumped

components using API methods and can be adapted to model other compounds. This method
requires M, Tb and SG at 60°F and will estimate the properties Tc, Pc, Vc, ω, liquid volume
constant, IG heat capacity coefficients and solubility parameter. As this method is for pure
hydrocarbons it is preferable to optimise the method by obtaining as many parameters as possible
from alternative methods/literature sources e.g. DIPPR and DECHEMA libraries.
Model Parameter Intrinsic value required for CHEMCAD prediction (Notes 1&2)
Liquid Density Tc Pc Vc, liquid volume constant, Rackett constant
Liquid Viscosity Tc Pc ω
Vapour Viscosity Tc Pc, Dipole Moment, Molecular diameter
HoV Tb
Enthalpy Datum IG heat of formation
Heat of Reaction IG heat of formation, HoV(no DIPPR)
EoS K Values Tc Pc Vc ω
Latent Heat HoV(no DIPPR)
Heat Balance Cp
Vapour Pressure Tb ω
Notes
1. CHEMCAD will always use DIPPR coefficients if available with the exception of the IG heat
capacity polynomial equation which is the default.
2. Method due to Klincewicz derives critical temperature Tc with an expected error of 2%.
Tc = 50.2 − 0.16M + 1.41Tb
PAGE 36 OF 38
Process Modelling
APPENDIX VIII
Component Properties for Process Simulation:-
For modelling reactions in the liquid phase the following component properties are required:-
• Chemical formula.
• Molecular weight M.
• Liquid heat capacity Cp.
Two data points in operating range preferred. Less important if reaction is isothermal.
If the problem component is very dilute the solution Cp can be used since enthalpy is a
partial molar property and if xi is small you can assume the solution Cp will not be
significantly influenced.
• Specific gravity at 20°C.
If the problem component is very dilute the solution liquid density ρf can be used.
• Ideal Gas (IG) Heat of Formation or Heat of Reaction.
For component flashing process:-
• Normal boiling point Tb

• Heat of Vaporisation (HoV) at normal boiling point hfg
• The HoV at other temperatures can be found by correlation from HoV at Tb but this is
not the most accurate prediction. HoV can be estimated from Tr and ω
• Accentric factor ω
• Vapour pressure can be estimated using Tb, Tc and M using Gomez Thodos method but
regression from several data points is to be preferred.
For mixed phase process:-
• VLE data of the component in the reaction mixture
It is doubtful that Ideal will apply, and UNIFAC VLE will also not suitable for this case.
For solids formation:-
• Solubility data over operating temperature range
PAGE 37 OF 38
Process Modelling
APPENDIX VIII
Useful References for Physical Property Predictions
• S. W. Benson, F.R. Cruickskank, D.M. Golden. G.R. Haugon, H.E. O’Neal, A.S. Rodgers,
R. Shaw, and R. Walsh, Chem. Rev. 69, 279-324 (1969).
• S. W. Benson, ‘Thermochemical Kinetics, 2nd Edition, ‘John Wiley and Sons, New York
(1976).
• S. W. Benson and J. H. Buss, J. Chem. Phys. 19, 279 (1968).
• F. N. Fritsch and R. E. Carlson, SIAM J. Numerical Analysis 17, 258-46 (1980).
• F. N. Fritsch and J. Butland, UCRL-85104, Lawrence Livermore Laboratory, October, 1980.
• B. K. Harrison and W. H. Seaton, ‘A solution to the missing group problem for estimation
of ideal gas heat capacities,’ Ind. Eng. Chem. Res. 27, 1536-40 (1988).
• J. E. Hurst, Jr., and B. K. Harrison, ‘Estimation of liquid and solid heat capacities using a
modified Kopp’s rule,’ Chem. Eng. Commun, 112, 21-30 (1992).
• C. D. Ratkey and B. K. Harrison, ‘Prediction of enthalpies of formation for ionic
compound,’ Ind. Eng. Chem. Res. 31 (10), 2362-9 (1992).
• W. H. Seaton, ‘Group Contribution Method for Predicting the Potential of a chemical
composition to cause an explosion, J. Chem. Educ. 66, A137-40 (1989).
• C. A. Davies, D .J. Frurip, E. Freedman, G.R. Hertel, W.H. Seaton, and D. N. Treweek,
‘CHETAH 4.4: the ASTM chemical thermodynamic and energy release program,’ 2nd
edition, ASTM Publication DS 51A (1990).
• J. R. Downey, D. J. Frurip, M. S. LaBarge, A. N. Syverud, N. K. Grant, M. D. Marks, B. K.
Harrison, W.H. Seaton, D. N. Treweek, and T. B. Selover, ‘CHETAH 7.0 Users Manuals:
the ASTM Computer program for chemical thermodynamic and energy release evaluation,’
NIST Special Database 16, ASTM, ISBN 0-8031-1800-7, Philadelphia, PA (1994).
• Gustin, J.L., "Thermal Stability Screening and Reaction Calorimetry. Application to
Runaway Reaction Hazard Assessment at Process Safety Management, J. Loss Prev. Process
Inc., Vol. 6, No. 5, (1993).
• Ching-Li Huang, Dr. Keith Harrison, Jeffry Madura, and Jan Dolfing, Gibbs Free Energies
of Formation of PCDDS: Evaluation of Estimation Methods and Application for
Predicting Dehalogenation Pathways, Environmental Toxicology and Chemistry, Vo. 15,
No. 6, pp. 824-836, 1996.
PAGE 38 OF 38
IDEAL SOLUTION Txy DIAGRAM Figure 1
Raoult’s Law pi = yi P = xi pio at system temperature T
Dew pt
Bubble pt
ENTHALPY ISOBAR Figure 2
Liquid enthalpy Wet vapour enthalpy Saturation enthalpy

Temperature h = Cp(Ts-Tr) H = h + qL Hs = h + L
T Superheat enthalpy
critical Hsup = Hs + Cp(T-Ts)
point
Tc Superheat temp T
Liquid Dry vapour

Superheat
line line
T-Ts
Ts q=1
Liquid Vapour- liquid Superheated
vapour
Reference h L Hsup
Tr=298K
Sensible Latent(dryness q) Superheat
Heat added Q
THERMODYNAMIC PHASES Figure 3
Critical
Isotherm
Pressure
P Critical
Point van der Waals RT- a
P=
Pc equation V-b V2
Ps
LLE Zone VLE Zone E-o-S Zone
Isotherms
Single Two phases Single phase
phase vapour liquid gas
liquid
Liquid-gas
Coexistence curve
Volume V
van der Waals EQUATION of STATE Figure 4
COMPONENT MW BP TC PC VC STATE CONSTANTS

kg/kmol degC degK bar cm3/gmol a b
HYDROGEN 2.0158 -252.76 33.12 12.9595 65 2.4685E+05 2.6561E+01
VAN DER W AAL H2 @ Tc
van der W aals equation 20.00
PRESSURE(bar)
P=(RT/(V-b))-(a/V^2) 15.00
where we have 10.00
a=(27/64)(R^2)(Tc^2)/Pc 5.00
b=(RTc)/(8Pc) 0.00
0 50 100 150 200 250
R=83.144 (bar.cm^3)/(mol.K)
V OLUM E (cm 3/gm ol)
Reference:
Reid,Prausnitz,Poling
Properties Gases Liquids VAN DER W AAL >Tc(100K)
Table 3-5 p42
300.00
250.00
PRESSURE(bar)
200.00
150.00
100.00
50.00
0.00
0 50 100 150 200 250
V OLUM E(cm 3/gm ol)
VAN DER W AAL <Tc(20K)
4.00
3.50
PRESSURE(bar)
3.00
2.50
2.00
1.50
1.00
0.50
0.00
0 50 100 150 200 250
V OLUM E(cm 3/gm ol)
RELATIVE VOLATILITY IN VLE DIAGRAM Figure 5
α = 2.5 α = 4.0
α = 3.0 α = 10
AZEOTROPE γ VALUE IN VLE DIAGRAM Figure 6
EtAc
bp 77C
Azeotrope Hexane
bp=65C bp 69C
Azeotrope
X1=0.62
γ1=1.135
γ2=1.428
γ1=2.62
γ2=2.41
VLE DIAGRAM AND CONVERGENCE EFFECTS Figure 7
CHEMCAD K AND H VALUES WIZARD Figure 8
COMP
SINGLE MULTI
?
HEAVY HC
CHEMICAL OTHER CHEM< 10 BAR OTHER
? ?
> -70ºC
Data ij > 50%
CHEM> 10 BAR
NRTL, UNIQUAC T
K=VAP K=VAP WILSON (Not LL)
H=LATE H=SRK Data ij < 50%
UNIFAC LLE < -70ºC
NG - CO2 K=SRK
UNIFAC (Not LL) H=SRK
SPECIAL METHODS H=LATE (all)
K=BWRS
H=BWRS For P > 50 PSI
AMINE
Activate Poynting
K=AMINE H=AMINE Data ij > 50%
SOUR SRK, PR
K=SOUR H=SRK Data ij < 50%
POLYMER < 7 BAR > 7 BAR SRK, PSRK
K=UPLM H=LATE P H=LATE (all)
HCL/NH3
K=PPAQ H=SRK K=ESSO K=GS K=PR
HTSL (90 to 200ºC) (P < 200BAR) H=PR
H=LK H=LK
K VALUE MODEL DECISION TREE Figure 9
PHASE
GAS LIQUID
?
NAT GAS
VLE
VAP ONLY or CO2 LIQUID LLE
? ?
AZEOTROPE
HYDROCARBON
GAS EQUATION BENEDICT IDEAL BIP MODEL
SOAVE WEBB RUBIN VAPOR LLE BIPS
REDLICH STARLING
KWONG(SRK) (BWRS) H=LATENT HEAT H=LATENT HEAT
H=SRK - LATE H=BWRS
NRTL (5 PAR)
UNIQUAC (2 PAR)
PENG
UNIFAC(INCREM)
ROBINSON
IDEAL
H=PENG ROBINSON NO YES H=LATENT HEAT
?
NRTL (5 PAR) IDEAL VAP PRESS
UNIQUAC (2 PAR) GAS EQUATION
UNIFAC(INCREM) BIP MODEL
H=LATENT HEAT H=LATENT HEAT

Guidelines for
Dynamic Modeling of
Column Startup
Chemstations, Inc.
Authors: Wendy Young &

Stuart Schwab
www.chemstations.com
Agenda
• Background of case study

• Determining scope of model
• Simulation Guidelines
• Case Study
• Summary
2
Background of Case Study
• Customer – Calumet Montana Refining, LLC

• Had existing steady-state model of entire
facility
• Shared P&IDs, PFDs, procedures, & process
data from previous start-up
• New crude unit being built & would like
accurate simulation of startup conditions
3
Original Steady State Simulation
4
Goals of Case Study
• Simulate crude unit only

• Model existing tower startup
• Compare to historical startup data
• Determine if dynamic simulation could be
used as tool to predict startup performance of
new crude unit
5
Determining Scope of Model
Use operating procedure to determine

sequential steps & model targets:
1) Crude charge introduced to tower at increasing
temp & flow rate
2) Target level reached in overhead accumulator
3) Reflux system placed in service
4) Stripping steam introduced to tower
5) Product streams reach specification
6
Simulation Guidelines
• Start with a simple model

• Get model to converge
• Validate results
• Add complexity as required to reach desired
engineering solution
7
Start with a Simple Model
• Crude tower only

• Change to dynamic simulation mode
• Pumparounds/side strippers not in service
• Crude Heater modeled as temp & flow ramps
• Use actual data & equipment parameters
– Feed temps & flows from actual data
– Accumulator dimensions & condenser setpoints
– # trays, feed stage, etc.
8
Simplified Flowsheet
9
Change to Dynamic Simulation Mode
10
Startup Conditions
11
Tower & Feed Configuration
12
Actual Data Determined Ramp Settings
13
Scope of Model
1) Crude charge introduced to tower at

increasing temp & flow rate
14
Accumulator Dimensions & Reflux
Set reflux
to zero
initially
15
Accumulator Level Target Specification
16
Get Dynamic Model to Converge
• Set initial run time based on actual data if

available
• Modify step size:
– If needed to assist with convergence
– Depending on target parameter’s rate of change
• Run one time step manually & view results
• Other convergence adjustments:
– # of iterations
– tolerances
17
Run Time Parameters
18
Accumulator Level Plot
19
Accumulator Level Target Reached
30 min
20
Scope of Model

21
Place Reflux System In Service
Switch to
maintain
level &
adjust
reflux rate
22
Scope of Model

23
Start Stripping Steam to Tower
24
Scope of Model

25
Product Stream Reaching Specification
30 min after
reflux begins
26
Scope of Model

27
Validating Results
• Time to reach accumulator level:

– Model → 30 min
– Actual → 20 min
• Time to side product specs after reflux begins:
– Model → 30 min
– Actual → 40 min
28
Further Validation of Results
• Compare to additional sets of startup data

– Is the delta between the model & actual
consistent?
• Add complexity as required to get desired

results
– How close is close enough?
29
Add Complexity As Required
• Fired heater
• Reflux/distillate control valves
• Pumparounds/side strippers
• Relief valve studies
• Additional upstream / downstream units
30
Switch Back to Steady State Model
31
Review Simulation Guidelines*
• Start with a simple model
– Fix what you can, i.e. pressures, etc.
– Ignore what you can, i.e. utilities, etc.
• Get model to converge
• Validate results
• Add complexity as required to reach desired
engineering solution
– more detail may not be better!
– i.e. don’t add utilities controls systems to flowsheet
just because they’re on the P&ID
* True for steady state & dynamic simulations!

32
Special Thanks
Ron Colwell, PE – Engineering Manager

David Fleming – Senior Process Engineer
Calumet Montana Refining, LLC

1900 10th St NE
Great Falls, MT 59404
Calumet Montana Refining processes Canadian heavy crude oil to produce

gasoline, middle distillates and asphalt which they market primarily into local
markets in Washington, Montana, Idaho and Alberta, Canada.
33
PROCESS SIMULATION USING DWSIM 27 August 2022
By Viraj Desai, Process Engineer
PROCESS SIMULATION USING DWSIM:

A FREE AND OPEN-SOURCE CHEMICAL PROCESS SIMULATOR
BY
VIRAJ DESAI, PROCESS ENGINEER
EMAIL: VIRAJ DESAI
LEVEL: BASIC
VERSION: 0.00
AUG 2022
1
PREFACE
The manual “Process Simulation Using DWSIM” presents a set of basic exercises using a free and
open-source chemical process simulator “DWSIM” and can be utilized to establish process
simulation laboratory as part of undergraduate chemical engineering degree or in allied degree
curriculum. Simulation covers topics across the broad spectrum of chemical engineering courses
covering mixing, reaction, phase equilibrium, heat, and mass transfer operations. The problem
statements are rightly placed at the beginner’s level with each exercise completes in terms of
sufficient instructions that enable the learner to perform the exercise with ease on their own.
Supplementary self-learning exercises are also provided for simulation experiments to further aid a
curious learner.
Thanks
Viraj Desai
P.E. O&G
Disclaimer
All the exercises are strictly restricted to learning only and not meant to be used in real world
application.
2
PROCESS SIMULATION USING DWSIM: A FREE AND OPEN-SOURCE CHEMICAL

PROCESS SIMULATOR
PREAMBLE
DWSIM is an open-source CAPE-OPEN compliant chemical process simulator. It features a Graphical

User Interface (GUI), advanced thermodynamics calculations, reactions support and petroleum
characterization / hypothetical component generation tools. DWSIM can simulate steady-state,
vapor–liquid, vapor–liquid-liquid, solid–liquid and aqueous electrolyte equilibrium processes and has
built-in thermodynamic models and unit operations (https://en.wikipedia.org/wiki/DWSIM ). It is
available for Windows, Linux and Mac OS.
The objective of the course is to create awareness of the open-source process simulator “DWSIM”
among prospective graduates and practicing process engineers. The course will cover basic aspects
of create flow sheet in DWSIM and simulation of simple units such as Mixer, Splitters, CSTR,
Distillation column, Pumps, Turbines, Compressors, etc.
Target Audience
• Junior Interns in Process Firms

• III / Final year B. Tech. Chemical Engineering students
• M. Tech. Chemical Engineering students
• Practicing Process Engineers
3
Table of Contents
1 Mixing of Ideal Liquid Streams ........................................................................................................ 6

2 Determination of Thermo-physical Properties of Pure Component .............................................. 9
3 Generation of VLE Data of Binary Component System................................................................. 13
4 Simulation of a Flash Column........................................................................................................ 17
5 Simulation of a CSTR for Liquid Phase Reaction ........................................................................... 20
6 Simulation of a Distillation Column .............................................................................................. 23
7 Determination of Heat Duty of Heater ......................................................................................... 26
8 Determination of Power for a Pump............................................................................................. 29
9 Determination of Power for a Compressor .................................................................................. 31
10 Power Generated by a Turbine ................................................................................................. 33
11 Pressure Drop across a valve .................................................................................................... 35
12 Residence Time Calculation for a Tank ..................................................................................... 37
13 Flow Split with Splitter .............................................................................................................. 40
4
List of Figures
Figure 1 Mixer ......................................................................................................................................... 7

Figure 2 Thermodynamic property of water ........................................................................................ 10
Figure 3 Pure Component property viewer .......................................................................................... 10
Figure 4 Pure Component Property viewer .......................................................................................... 11
Figure 5 Heat Capacity of water............................................................................................................ 12
Figure 6 Benzene-Toluene Stream ........................................................................................................ 13
Figure 7 Add utility Window ................................................................................................................. 14
Figure 8 Binary Envelope Window T vs XY ............................................................................................ 14
Figure 9 Binary Envelope Window P vs XY ............................................................................................ 15
Figure 10 Binary Envelope Window X vs Y ............................................................................................ 16
Figure 11 Flash Column ......................................................................................................................... 18
Figure 12 Reaction window................................................................................................................... 21
Figure 13 CSTR ...................................................................................................................................... 22
Figure 14 Columns Window .................................................................................................................. 24
Figure 15 Distillation ............................................................................................................................. 24
Figure 16 Exchangers Window .............................................................................................................. 27
Figure 17 Heat Duty .............................................................................................................................. 27
Figure 18 Pressure Changes Window ................................................................................................... 29
Figure 19 Pump ..................................................................................................................................... 30
Figure 20 Pressure Changes window .................................................................................................... 31
Figure 21 Compressor ........................................................................................................................... 32
Figure 23 Turbine .................................................................................................................................. 34
Figure 25 Valve...................................................................................................................................... 36
Figure 26 Separator and tank window .................................................................................................. 38
Figure 27 Tank ....................................................................................................................................... 38
Figure 28 Mixer and Splitters Window ................................................................................................. 40
Figure 29 Splitter ................................................................................................................................... 41
5
Mixing of Ideal Liquid Streams 27 August 2022
1 MIXING OF IDEAL LIQUID STREAMS
Objective
Develop a simple process sheet to mix two liquid streams and estimate the flow rate and
composition of outlet stream.
Data
• Inlet stream 1: 10 mol % Methanol solutions flowing at 20 kmol/h

• Inlet stream 2: 80 mol % Methanol solutions flowing at 10 kmol/h
• Both the streams are at 30 °C and at 1 bar pressure
• The liquid streams can be considered as ideal
DWSIM Blocks Used
• Mixer
• Material Stream
• Indicators (Digital or Analog)
Procedure
1. Start a new DWSIM Simulation (DWSIM VER 8.0 - CLASSIC UI). Click on “New steady state
Simulation” as a template for new simulation
2. The simulation configuration window will be opened. It shows a specification page. Add
components required to solve the problem statement. In the present case, add Water and
Methanol. Ensure all components are added from the same property database. For instance,
in this case, both components are added from “ChemSep” database.
3. Specify the thermodynamic package as Raoult’s law.
4. Customize the system of units for the simulation and click “Next”.
5. The flow sheeting section of simulation window will be opened. First, let provide input and
output streams for the unit operation to be performed. Drag and drop two Material streams
available at the right, in the object palette. Rename them stream as “Inlet-Stream-1”and
“Inlet-Stream-2”. These serve as input streams.
6. On clicking the “Inlet-Stream-1” and “Inlet-Stream-2” stream, general information about the
stream will be displayed on the left side of screen. Specify the feed compositions,
temperature, and pressure for the inlet streams. Once credentials are specified for the inlet
streams, the color of stream turns blue.
7. Add one more Material stream i.e., Drag and drop it into the flow sheet. Rename the stream
as “Outlet Stream”. This serves as output stream.
8. Below the Unit Operation tab on left, locate the Stream Mixer block. Drag and drop into the
flow sheet. Rename it as “Mixer”.
9. No separate specification is required for the “Mixer” block.
10. Add digital and analog indicators for the material streams and mixer as shown in the figure
below and give targeting properties.
6
Figure 1 Mixer
11. Now, all necessary credentials required for simulation are added. It should be connected in a
proper sequence. Click on “Mixer” block, the general information about the block is
displayed on the right. Under “connections” tab, for all streams click the dropdown button
and select the necessary connections. If all the connections are given correctly, all the blocks
will turn blue.
12. Run the simulation by pressing “Solve flow sheet” button on the top corner of the screen.
13. To analyze/display the results, select on “Master property table” icon on the tool bar. A box
will appear which is double clicked to modify it further. Select the streams which have to be
shown in output and click “OK”. The property table will be opened showing all the results as
shown in the figure below.
Properties Methanol Water Mixed

Stream Stream Stream
Temperature (K) 298.15 298.15 298.15
Pressure (Pa) 101325 101325 101325
Mass Flow (kg/s) 0.170218 0.057835 0.228053
Molar Flow (mol/s) 5.55556 2.77778 8.33334
Volumetric Flow (m3/s) 0.000211298 6.11026E-05 0.000269039
Density (Mixture) (kg/m3) 805.584 946.524 847.656
Molecular Weight (Mixture) 30.6392 20.8206 27.3663

(kg/kmol)
Specific Enthalpy (Mixture) -1256.07 -2053.47 -1458.29

(kJ/kg)
7
Specific Entropy (Mixture) -4.08201 -6.72148 -4.652

(kJ/[kg.K])
Molar Enthalpy (Mixture) -38485 -42754.6 -39908.2

(kJ/kmol)
Molar Entropy (Mixture) -125.07 -139.945 -127.308

(kJ/[kmol.K])
Thermal Conductivity (Mixture) 0.212675 0.422925 0.248449

(W/ [m.K])
8
Determination of Thermo-physical Properties of Pure Component 27 August 2022
2 DETERMINATION OF THERMO-PHYSICAL PROPERTIES OF PURE

COMPONENT
Objective
Determine the thermo-physical properties of pure component as function of temperature and

pressure. For instance, determine the specific heat capacity of liquid water at 1 bar from 30 °C to 90
°C
Data
• Fluid: Water
• Thermodynamic model: Ideal
DWSIM Block
• Material Stream
• Digital indicators
Procedure
1. Start a new DWSIM simulation (DWSIM VER 8.0 - CLASSIC UI). Click on “New steady state
simulation” as a template for new simulation
2. The simulation configuration window will be opened. The specification page will appear.
Select the component required for the simulation. In this case Water is added.
3. Select and add the property package (Raoult’s law) and click “Next”. Add the default flash
algorithm for the simulation. Click “Next”.
4. Choose the desired system of units for the simulation and click “Next”.
5. The flow sheeting section will be opened.
9
6. Add a material stream and give the conditions provided in the data and add digital indicators
for targeting the properties
Figure 2 Thermodynamic property of water
7. In the top menu, under the “Tools” tab, click on “Pure component property viewer” to
generate thermo-physical property data.
Figure 3 Pure Component property viewer
10
8. On clicking the tab, pure component property window will appear. Select the component for
which the thermo-physical data must be generated. In this case it is water.
9. Once you selected the component, the appearance of window will be changed as shown in
figure.
Figure 4 Pure Component Property viewer
11
10. Below the component tab, identify a tab named “Liquid-phase”. On clicking this tab, a graph
for temperature versus specific heat capacity of water will be generated.
Figure 5 Heat Capacity of water
11. Similarly you can also generate for vapourization enthalphym vapour pressure, surface
tension, viscosity,density and so on.
12. To view the results in tabulated form, click on “Data-table” option where, all the thermo-
physical properties are tabulated.
12
Generation of VLE Data of Binary Component System 27 August 2022
3 GENERATION OF VLE DATA OF BINARY COMPONENT SYSTEM
Objective
Generate vapour-liquid equilibrium data (VLE) for a binary component system
Data
• Fluid components: Benzene - Toluene
• Pressure = 1 atm
• Thermodynamic model: Ideal
DWSIM Block
• Material Stream
Procedure
1. Start a new DWSIM simulation (DWSIM VER 8.0 - CLASSIC UI). Click on “New steady state
simulation” as a template for new simulation
2. The simulation configuration window will be opened. The specification page will appear.
Select the components required for the simulation, namely “Benzene” and “Toluene”.
Ensure, components are added from same property database. In this illustration, both
components are added from “ChemSep” database.
3. Select and add the property package (Raoult’s law) and click “Next”. Add the default flash
algorithm for the simulation. Click “Next”.
4. Choose the desired system of units for the simulation and click “Next”.
5. The flowsheeting section will be opened.
6. Add a material stream and specify the data.
Figure 6 Benzene-Toluene Stream
13
7. To generate binary VLE, at least one material stream is required in the flowsheeting section.
Hence, click on material stream object at the object palette and drag it to the flowsheet
section.
8. Click the “material stream” to open its specification window. Next to the object name, you
will find an icon, click it to attach utility and under utility add an “Binary Envelope” as shown
in the figure below.
Figure 7 Add utility Window
9. A new window opens. Enlarge it. Use the different pull down menus available in the window
to generate the Txy and VLE plot for Benzene and Toluene at given pressure. Provide
settings as shown below and click at “Calculate” to see the Txy plot.
Figure 8 Binary Envelope Window T vs XY
14
10. Similarly click on Pxy and then on “Calculate” to generate Pxy plot.
Figure 9 Binary Envelope Window P vs XY
15
11. Click on {T}xy and “Calculate” to generate {T}xy plot.
Figure 10 Binary Envelope Window X vs Y
16
Simulation of a Flash Column 27 August 2022
4 SIMULATION OF A FLASH COLUMN
Objective
Develop a simple process flow sheet to estimate the liquid and vapour composition of multi-
component mixture undergoing partial vaporization.
Data
• Components: n-pentane, n-hexane, and n-heptane
• Feed composition: 25 mol % n-pentane, 45 mol% n-hexane, and 30 mol% n-heptane
• Basis: 100 kmol/h
• Operating conditions
• Temperature = 69 °C
• Pressure = 1.013 bar
DWSIM Blocks Used

• Gas-Liquid Separator
Procedure
1. Start a new DWSIM Simulation (DWSIM VER 8.0 - Classic UI). Click on “New steady state
Simulation” as a template for new simulation.
2. The simulation configuration window will be opened. It shows a specification page. Add the
three components - n-pentane, n-hexane, and n-heptane. Ensure that all the components
are added from same property package. Example: All the 3 components are selected from
Chemsep database. Click “Next” button.
4. Customize the system of units for the present simulation and click “Next”.
5. The flowsheeting section of simulation window will be opened. It is necessary to provide
input and output streams for the unit operation to be performed. Drag and drop the
Material stream available at the right, in the object palette. Rename the stream as “Feed-
In”. This serves as the input stream.
6. On clicking the “Feed-In” stream, general information about the stream will be displayed on
the left side of screen. Specify the feed compositions, flow rate, temperature, and pressure
17
for the stream, once composition and flow rate are specified for the inlet stream, the color
of stream turns blue.

Figure 11 Flash Column
7. Add two more Material streams i.e., Drag and drop it into the flowsheet. Rename those
streams as “Vap-Out”, “Liq-Out” & “Heavy-Out”. These serves as output streams.
8. Below the unit operation tab on left, locate the Gas-Liquid Separator block. Drag and drop
into the flow sheet. Rename it as “Flash Column”.
9. Now, all necessary credentials required for simulation are added. It should be connected in a
proper sequence. Click on “Flash Column” block, the general information about the block is
displayed on the right. Under “connections” tab, for all streams click the dropdown button
and select the necessary connections. If all the connections are given correctly, all the blocks
will turn blue.
10. Add Flow transmitters as indicators in all the streams and target mass flow as property.
11. For column add a pressure transmitter, and target pressure.
12. Run the simulation by pressing “Solve flow sheet” button on the top corner of the screen. It
will be in the shape of Triangle.
will appear which is double clicked to modify it further. Select the streams which must be
Heavy Feed Vapour Liquid

Liquid
Temperature (K) 343.15 343.15 343.15 343.15
Pressure (Pa) 101300 101300 101300 101300
Mass Flow (kg/s) 0 2.41324 1.15056 1.26268
Molar Flow (mol/s) 0 27.7778 13.8003 13.9775
18
Volumetric Flow (m3/s) 0 0.390702 0.388664 0.0020377

Density (Mixture) (kg/m3) ∞ 6.17669 2.9603 619.662
Molecular Weight 0 86.8767 83.372 90.3371
(Mixture) (kg/kmol)
Specific Enthalpy 0 -95.2365 79.2048 -254.188
(Mixture) (kJ/kg)
Specific Entropy (Mixture) 0 -0.162612 0.349025 -0.628817
(kJ/[kg.K])
Molar Enthalpy (Mixture) 0 -8273.83 6603.46 -22962.6
(kJ/kmol)
Molar Entropy (Mixture) 0 -14.1272 29.0989 -56.8055
(kJ/[kmol.K])
Thermal Conductivity 0 0.0624136 0.0178495 0.106413
(Mixture) (W/[m.K])
19
Simulation of a CSTR for Liquid Phase Reaction 27 August 2022
5 SIMULATION OF A CSTR FOR LIQUID PHASE REACTION
Objective
Develop a simple process sheet to determine the exit composition from a Continous stirred tank
reactor (CSTR)
Data
• Reaction: Ethylene glycol production in CSTR: Ethylene oxide reacts with water to form
Ethylene Glycol
𝐶2 𝐻4 𝑂(𝑙) + 𝐻2 𝑂(𝑙) → 𝐶2 𝐻6 𝑂2(𝑙)
• Inlet stream: 26 m3/h of aqueous solution of Ethylene oxide with a mol fraction of 15% and
rest water. Reaction carried out at 55 °C under atmospheric condition in CSTR of 2 m3
• Reaction rate: −𝑟 = 𝑘𝐶𝐸0
• Where CEO: Molarity of Ethylene oxide; k: rate constant = 0.005 1/s
DWSIM Blocks Used
• Continuous Stirred Tank Reactor (CSTR)
Procedure
2. The simulation configuration window will be opened. Add 3 components for the simulation -
Ethylene oxide, Ethylene Glycol and Water
3. Ensure that all the components are added from same property package. Example: All the 3
components are selected from Chemsep database. Click “Next” button.
4. Select and add the property package and click “Next”. Add the default flash algorithm for the
simulation. Click “Next”.
5. The flowsheeting section of simulation window will be opened. Drag and drop the Material
stream from the object palette and rename the stream as “Feed”. This serves as input.
6. On clicking the “Feed” block, general information about the block will be displayed on the
left of the screen.
7. Specify the feed compositions, flow rate, temperature, and pressure for the inlet streams
once composition and flow rate are specified for the inlet streams, the color of stream turns
blue.
8. Add one more Material stream i.e., Drag and drop it into the flow sheet. Rename it as
“Product”. This serves as output stream.
9. Add an energy stream which is available in the object palette below the Material stream.
10. Below the Unit Operation tab, locate the “Continous Stirred Tank Reactor” CSTR block. Drag
and drop into the flow sheet. Rename it as “CSTR”.
11. Under “Tools” tab in select “Reaction Manager” tab. choose the type of reaction i.e.,
“Equilibrium reaction” for this problem. A dialogue box will appear. Give an appropriate
20
name and description about the reaction.
Figure 12 Reaction window
12. Select the checkboxes adjacent to the component names, which has to be included in the
reaction. Give the stoichiometry of the reaction and choose appropriate base component.
13. In this case the base component is “Ethylene Oxide”. Once base component, stoichiometry is
specified, a text “OK” appears in the stoichiometry tab. Specify the rate constant of the
reaction.
14. By default, the basis is activity and liquid phase. In this case it has to be changed to Molar
concentration and specify the phase as liquid.
15. Specify the rate constant of the reaction and click “OK”.
16. Click on “CSTR-REC” block, the general information about the block is displayed on the right.
Under “connections” tab, for all streams click the dropdown button and select the necessary
connections. If all the connections are given correctly, the blocks will turn blue.
21
17. Add 2 analyzers from the indicators panel and specify molar fraction (liquid 1) / ethylene
glycol as the targeting property for both feed and product stream.
Figure 13 CSTR
Feed Product
Temperature (K) 328.15 328.15
Pressure (Pa) 101325 101325
Mass Flow (kg/s) 6.91362 6.91362
Molar Flow (mol/s) 315.39 313.125
Volumetric Flow (m3/s) 0.00722222 0.00720902
Density (Mixture) (kg/m3) 957.271 959.023
Molecular Weight (Mixture) (kg/kmol) 21.9209 22.0794
Specific Enthalpy (Mixture) (kJ/kg) -1795.78 -1797.8
Specific Entropy (Mixture) (kJ/[kg.K]) -4.93172 -4.90951
Molar Enthalpy (Mixture) (kJ/kmol) -39365 -39694.4
Molar Entropy (Mixture) (kJ/[kmol.K]) -108.108 -108.399
Thermal Conductivity (Mixture) (W/[m.K]) 0.423148 0.424053
Molar Fraction (Mixture) / Ethylene glycol 0 0.00723287
Mass Fraction (Mixture) / Ethylene glycol 0 0.0203324
22
Simulation of a Distillation Column 27 August 2022
6 SIMULATION OF A DISTILLATION COLUMN
Objective
Develop a simple process flow sheet to estimate distillate and bottom composition of a distillation
column
Problem statement
100 kmol/h of an equimolar mixture of benzene and toluene at 70°C and 1 atm pressure is to be
separated by staged distillation column. A reflux ratio of 3 is used. Composition of benzene in the
distillate should be 99% (by mol) toluene in the bottom should be 99% (mol). A total condenser and
reboiler, both at 1 atm pressure are used. Determine the actual no. of stages, minimum reflux ratio
and the minimum no. of stages for the operation.
DWSIM Blocks Used
• Shortcut Column
• Material Streams
• Energy Streams
• Indicators
Thermodynamic Package
• UNIFAC.
Procedure
2. The simulation configuration window will be opened. Add the two components required for
simulation - Benzene and Toluene. Ensure that all the components are added from same
property package. Example: All the 2 components are selected from Chemsep database.
Click “Next” button.
3. Select and add the property package and click “Next”. Add the default flash algorithm for the
simulation. Click “Next”.
4. The flow sheeting section of simulation window will be opened. Drag and drop the Material
stream from the object palette. Rename it as “Feed”. This serves as input stream.
5. On clicking the “Feed” stream, general information about the block will be displayed on the
left of the screen. Specify the feed compositions, flow rate, temperature, and pressure for
the inlet streams. Once composition and flow rate are specified for the inlet streams, the
color of stream turns blue. Specification for the inlet stream
6. Add two more Material streams i.e., Drag and drop them into the flow sheet. Rename them
as “Distillate” and “Bottoms”. These serves as output streams.
7. Add two energy streams, one is for condenser duty (C-Duty) and the other is for re-boiler
duty (R-Duty).
23
8. Below the Unit Operation tab, locate the “Shortcut Column” block. Drag and drop into the
flow sheet. Rename it as “DC”.
Figure 14 Columns Window
9. Click on “DC” block, the general information about the block is displayed on the left of the
screen. Provide calculation parameters as shown in the screenshot given below
10. Under Column configuration select “connections” tab. Click the dropdown button and give
appropriate connections. If all the connections are given correctly, the blocks will turn blue.
11. Add indicators on column, feed, distillate and bottom streams and target respective
properties.
Figure 15 Distillation
Property Value Units
Minimum Reflux Ratio 1.11363

Minimum Number of Stages 9.15433
24
Actual Number of Stages 12.7253
Optimal Feed Stage 6.36267
Stripping Liquid 69.4445 mol/s
Rectify Liquid 41.6667 mol/s
Stripping Vapor 55.5556 mol/s
Rectify Vapor 55.5556 mol/s
Condenser Duty 1694.2 kW
Reboiler Duty 13484.3 kW
Property table
Bottoms Distillate Feed

Temperature (K) 1000.09 353.522 343.15
Pressure (Pa) 1.02668E+10 101325 101325
Mass Flow (kg/s) 1.27775 1.08684 2.36459
Molar Flow (mol/s) 13.8889 13.8889 27.7778
Volumetric Flow (m3/s) 1.12482E-05 0.0016119 0.00287003
Density (Mixture) (kg/m3) 113597 674.255 823.891
Molecular Weight (Mixture) (kg/kmol) 91.9982 78.2521 88.0251
Specific Enthalpy (Mixture) (kJ/kg) 8876.21 -328.694 -340.765
Specific Entropy (Mixture) (kJ/[kg.K]) 0.00688362 -0.905619 -0.831621
Molar Enthalpy (Mixture) (kJ/kmol) 816595 -25721 -29007.7
Molar Entropy (Mixture) (kJ/[kmol.K]) 0.63328 -70.8666 -70.7919
Thermal Conductivity (Mixture) 0.100323 0.126008 0.124969
(W/[m.K])
25
Determination of Heat Duty of Heater 27 August 2022
7 DETERMINATION OF HEAT DUTY OF HEATER
Objective
Develop a simple process flow sheet to determine the heat duty required to heat a fluid to a desired
temperature
Data
• Fluid: Water
• Inlet mass flow rate: 50 kg/h
• Inlet temperature: 25 °C
• Outlet temperature: 90 °C
• Pressure: 1 bar
DWSIM Blocks Used
• Heater
• Material stream
• Energy Stream
• Indicator
Procedure
component “Water”
4. Select the system of units for the simulation and click “Next”.
stream available at the right, in the object palette. Rename the stream as “Flow-In”. This serves
as input stream.
6. Double click the “Flow-In” stream. The general information about the stream will be displayed
on the right side of screen. Specify the feed compositions, flow rate, temperature, and pressure
for the inlet streams once composition and flow rate are specified for the inlet streams, the
color of stream turns blue.
7. Add one more Material stream i.e., Drag and drop it into the flow sheet. Rename the stream as
“Flow-Out”. This serves as the output stream.
8. Add an energy stream from the object palette to the flow sheeting section.
26
9. Below the Unit Operation tab on left, locate the Heater block. Drag and drop into the flow sheet.
Rename it as “HEATER”.
Figure 16 Exchangers Window
10. Click on “HEATER” block, the general information about the block is displayed on the right.
connections. Under calculation type choose “Outlet Temperature”. If all the connections are
given correctly, all the blocks will turn blue.
11. Add temperature indicators on input and output stream and target the desired properties.
12. Run the simulation by clicking on “Solve flow sheet” icon / button on the top corner of the
screen.
Figure 17 Heat Duty
13. To analyze/display the results, select on “Master property table” icon on the tool bar. A box will
appear which is double clicked to modify it further. Select the streams which have to be shown
in output and click “OK”. The property table will be opened showing all the results as shown in
the figure below.
Input Output
Pressure (Pa) 101325 101325
Mass Flow (kg/s) 0.0138889 0.0138889
Molar Flow (mol/s) 0.770951 0.770951
Volumetric Flow (m3/s) 1.39401E-05 1.43909E-05
27

Molar Enthalpy (Mixture) (kJ/kmol) -43974.4 -39004.7
28
Determination of Power for a Pump 27 August 2022
8 DETERMINATION OF POWER FOR A PUMP
Objective
Develop a simple process flow sheet to determine the power required to pressurize a fluid for a
pump.
Data
• Fluid: Water
• Inlet Pressure: 2 bar
• Outlet Pressure: 5 bar
• Temperature: 50 °C
DWSIM Blocks Used
• Pump
• Material stream
• Energy Stream
• Indicators
Procedure
stream available at the right, in the object palette. Rename the stream as “Flow-In”. This
serves as input stream.
6. Double click the “Flow-In” stream. The general information about the stream will be
displayed on the right side of screen. Specify the feed compositions, flow rate, temperature,
and pressure for the inlet streams once composition and flow rate are specified for the inlet
as “Flow-Out”. This serves as the output stream.
9. Below the Unit Operation tab on left, locate thePump block. Drag and drop into the flow
sheet. Rename it as “PUMP”.
Figure 18 Pressure Changes Window
29
Determination of Power for a Pump 27 August 2022
10. Click on “PUMP” block, the general information about the block is displayed on the right.
connections. Under calculation type choose “Outlet Pressure”. If all the connections are
11. Add pressure indicators on input and output stream and target the desired properties.
screen.
Figure 19 Pump
Output Input
Pressure (Pa) 500000 200000
Mass Flow (kg/s) 0.0138889 0.0138889
Molar Flow (mol/s) 0.770951 0.770951
30
Determination of Power for a Compressor 27 August 2022
9 DETERMINATION OF POWER FOR A COMPRESSOR
Objective
Develop a simple process flow sheet to determine the power required to pressurize steam for a
compressor.
Data
• Fluid: Water (Steam)

DWSIM Blocks Used
• Compressor
• Material stream
• Energy Stream
• Indicators
Procedure
9. Below the Unit Operation tab on left, locate theCompressor block. Drag and drop into the
flow sheet. Rename it as “COMPRESSOR”.
Figure 20 Pressure Changes window
31
Determination of Power for a Compressor 27 August 2022
10. Click on “COMPRESSOR” block, the general information about the block is displayed on the
right. Under “connections” tab, for all streams click the dropdown button and select the
necessary connections. Under calculation type choose “Outlet Pressure”. If all the
connections are given correctly, all the blocks will turn blue.
screen.
Figure 21 Compressor
Input Output
Pressure (Pa) 200000 500000
Mass Flow (kg/s) 0.0138889 0.0138889
Molar Flow (mol/s) 0.770951 0.770951
Specific Enthalpy (Mixture) (kJ/kg) 188.254 439.466
Specific Entropy (Mixture) (kJ/[kg.K]) 0.230405 0.353053
Molar Enthalpy (Mixture) (kJ/kmol) 3391.45 7917.1
Molar Entropy (Mixture) (kJ/[kmol.K]) 4.1508 6.36036
32
Power Generated by a Turbine 27 August 2022
10 POWER GENERATED BY A TURBINE
Objective
Develop a simple process flow sheet to determine the power generated by a turbine.
Data
• Fluid: Water (Steam)

DWSIM Blocks Used
• Turbine
• Material stream
• Energy Stream
• Indicators
Procedure
9. Below the Unit Operation tab on left, locate theTurbine block. Drag and drop into the flow
sheet. Rename it as “TURBINE”.
33
Power Generated by a Turbine 27 August 2022
10. Click on “TURBINE” block, the general information about the block is displayed on the right.
screen.
Figure 23 Turbine
Output Input
Pressure (Pa) 200000 500000
Mass Flow (kg/s) 0.0138889 0.0138889
Molar Flow (mol/s) 0.770951 0.770951
34
Pressure Drop across a valve 27 August 2022
11 PRESSURE DROP ACROSS A VALVE
Objective
Develop a simple process flow sheet to determine the pressure drop across a valve.
Data
• Fluid: Water
DWSIM Blocks Used
• Valve
• Material stream
• Indicators
Procedure
9. Below the Unit Operation tab on left, locate theValve block. Drag and drop into the flow
sheet. Rename it as “VALVE”.
35
Pressure Drop across a valve 27 August 2022
10. Click on “VALVE” block, the general information about the block is displayed on the right.
screen.
Figure 25 Valve
Output Input
Pressure (Pa) 200000 500000
Mass Flow (kg/s) 0.0138889 0.0138889
Molar Flow (mol/s) 0.770951 0.770951
36
Residence Time Calculation for a Tank 27 August 2022
12 RESIDENCE TIME CALCULATION FOR A TANK
Objective
Develop a simple process flow sheet to determine residence time for a given volume of tank.
Data
• Fluid: Water
•
Tank Volume: 5 m3
DWSIM Blocks Used
• Tank
• Material stream
• Indicators
Procedure
37
9. Below the Unit Operation tab on left, locate the Tank block. Drag and drop into the flow
sheet. Rename it as “TANK”.
Figure 26 Separator and tank window
10. Click on “TANK” block, the general information about the block is displayed on the right.
connections. Under calculation type choose “Tank Volume”. If all the connections are given
correctly, all the blocks will turn blue.
11. Add flow indicators on input and output stream and target the desired properties and add
time indicator on tank.
screen.
Figure 27 Tank
Input Output
38
Pressure (Pa) 101325 101325

Mass Flow (kg/s) 0.138889 0.138889
Molar Flow (mol/s) 7.70951 7.70951
39
Flow Split with Splitter 27 August 2022
13 FLOW SPLIT WITH SPLITTER
Objective
Develop a simple process flow sheet to split a given mass flow into equal proportions.
Data
• Fluid: Water
•
Temperature: 50 °C
DWSIM Blocks Used
• Splitter
• Material stream
• Indicators
Procedure
9. Below the Unit Operation tab on left, locate the Splitter block. Drag and drop into the flow
sheet. Rename it as “SPLITTER”.
Figure 28 Mixer and Splitters Window
40
10. Click on “SPLITTER” block, the general information about the block is displayed on the right.
connections. Under calculation type choose “Tank Volume”. If all the connections are given
correctly, all the blocks will turn blue.
11. Add flow indicators on input and output stream and target the desired properties.
screen.
Figure 29 Splitter
Input Output 1 Output 2 Output 3
Temperature (K) 298.15 298.15 298.15 298.15
Pressure (Pa) 500000 500000 500000 500000
Mass Flow (kg/s) 0.025 0.00833333 0.00833333 0.00833334
Molar Flow (mol/s) 1.38771 0.46257 0.46257 0.462571
Volumetric Flow 2.50906E- 8.36353E- 0.00215098 0.00215099
(m3/s) 05 06
Density (Mixture) 996.389 996.389 3.87419 3.87419
(kg/m3)
Molecular Weight 18.0153 18.0153 18.0153 18.0153
(Mixture) (kg/kmol)
Specific Enthalpy -2440.55 -2440.55 -151.963 -151.963
(Mixture) (kJ/kg)
41
Specific Entropy -8.92232 -8.92232 -1.24636 -1.24636

(Mixture) (kJ/[kg.K])
Molar Enthalpy -43967.2 -43967.2 -2737.65 -2737.65
(Mixture) (kJ/kmol)
Molar Entropy -160.738 -160.738 -22.4536 -22.4536
(Mixture)
(kJ/[kmol.K])
Thermal Conductivity 0.610248 0.610248 0.0550495 0.0550495
(Mixture) (W/[m.K])
42

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UK ChemCAD Seminar - November 2000

PROCESS MODELLING AND CONTROL

BATCH REACTORS IN THE FINE CHEMICALS INDUSTRY

Download available from www.pidesign.co.uk

P & I Design Ltd MNL029 05/01

2.0 Process Characteristics

3.0 Control Configurations

4.0 Performance Predictions

I Summary of Heat Transfer in Glass Lined Reactors

1. Reactor Control Systems

1. 1600L Hastelloy Reactor Heat Up

1. F.G. Shinskey, “Process Control Systems”, McGraw-Hill, 1967.

To achieve stable and reproducible operational conditions is increasingly of importance to

The main aspects considered are:-

• Heat up and cool down performances.

2.0 PROCESS CHARACTERISTICS

2.1 Reaction Chemistry

Endothermic reactions exhibit a marked degree of self regulation in regards to thermal

Exothermic reactions require a detailed understanding of the reaction kinetics to provide

2.2 Process Engineering Constraints

When processing flammable solvents it is standard practice to eliminate explosive mixtures

3.0 CONTROL CONFIGURATIONS

3.1 Direct Jacket Heat / Cool (Scheme 1)

3.2 Direct Jacket Cool/Indirect Heat (Scheme 2)

These systems require careful consideration to ensure thermal expansion is allowed

On initial commissioning these systems have to be thoroughly dried out to prevent

3.3 Indirect Jacket Heat/Cool (Scheme 3)

3.4 Instrumentation and Control

Control systems for Schemes 2 and 3 only are considered.

2. Primary loop speed of response is enhanced due to reduction in phase lag.

Temperature measurement is invariably by resistance sensor in conjunction with Smart

4.0 Performance Prediction

Figure 9 indicates the Plot Options available with ChemCAD Reacs.

The Graphs 1 – 5 demonstrate that a wide range of performance characteristics can be

• Heat up and cool down rates (Graphs 1, 3).

CCReacs allows detailed Sensitivity analyses to be performed.

• Optimum heat exchanger sizing.

Acknowledgements to Pfaudler Reactor Systems for permission to reproduce this information

Summary of Heat Transfer in Glass Lined Reactors

Inside film coefficient h i

Physical properties of common reactor materials are as follows

Density(kg/m3 ) Specific Heat(kJ/kgK) Thermal Conductivity(w/mK)

Lm=metal wall thickness (in)

Outside film coefficient h o

Overall heat transfer coefficient U

Rate of Heat Flow Q = UA∆T Btu/h

Where U = overall heat transfer coefficient Btu/ ft2 h°F

Heat transfer process side

Seider Tate correlation

AGITATOR TYPE C p q RANGE

IMPELLER 0.33 1/3 0.14 2×104 < Re < 2×106

ANCHOR 0.55 1/4 0.14 5×103 < Re < 4×104

TURBINE (6 BLADES) 0.44 1/3 0.24 200 < Re < 1× 103

LOOP 0.36 1/3 0.14 300 < Re < 4×104

CBT – TURBINE 0.48 1/3 0.14 2×104 < Re < 2×106

FBT – TURBINE 0.69 1/3 0.14 400 < Re < 3×105

PBT – TURBINE 0.62 1/3 0.14 300 < Re < 3×105

TURBOFOIL 0.55 1/3 0.14 1×103 < Re < 1× 106

Typical overall heat transfer coefficients U for steam heating

XL RA60 RA60 RA84 RA96

Ethyl alcohol 57 54 54 53 54 213

Methyl alcohol 62 58 58 59 59 302

Overall heat transfer coefficients units Btu/h ft2 0 F

Assumptions: glass thickness 1.5 mm