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Chemical Engineering Department

Institute of Technology
CH702 Modeling and Simulation
LPW

NIRMA UNIVERSITY
INSTITUTE OF TECHNOLOGY
CHEMICAL ENGINEERING DEPARTMENT

CH702 Modeling and Simulation


LABORATORY MANUAL
B.Tech Chemical
Semester VII

Chemical Engineering Department


Institute of Technology
Nirma University

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

CH702 Modeling and Simulation


Sr No
1.

List of Practicals
Defining Streams, Unit Specifications, Degrees of Freedom,
Hypothetical Component Specifications

2.

Reactor Simulations Part - I

3.

Reactor Simulations Part - II

4.

Logical Operators Part I

5.

Logical Operators Part II

6.

Flash, Distillation and Heat Exchanger

7.

Flowsheet with a Recycle stream

Distillation column designing for a binary system

9.

Case Study (Different for different Batches)

10.

Basics of MATLAB

11.

Function files in MATLAB and applications in Chemical


Engineering

12.

Basics of Scilab and applications in Chemical Engineering

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

PRACTICAL NO.-1
1

Create a material stream that contains only water with the


following conditions:
v Fluid Package:
PR EOS
v Flow Rate:
1000 kgmol/hr
v Pressure:
1 atm
v Vapor/Phase Fraction: 1
What is the temperature of this stream? _______________

Repeat the above procedure by replacing pressure with


temperature of 150 C. What is the new pressure of the stream?
Get the answers with various temperatures.

For the same conditions as in problem 1 if the pressure


decreases to 0.3 atm what is the corresponding temperature?
and if the pressure is increased to 5 atm, what is the
corresponding temperature?

Repeat problem 1 with the input and output units as mentioned


below:
Temperature:
Pressure:
Flow rate:

F
bar
kg/sec

Define Fresh feed for the single component and multi-component


For multi component check your answers for the following cases.
(a) Specify T, P, Flow rates of all the components.
(b) Specify T, P, Total Flow rate and Mole fractions of all the
components.
(c) Specify T, vapor fraction, Flow rates of all the components.
(d) Specify T, vapor fraction, Total Flow rate and Mole fractions of
all the components.
(e) Specify P, vapor fraction, Flow rates of all the components.
(f) Specify P, vapor fraction, Total Flow rate and Mole fractions of
all the components.

6.

Simulate MIXER, with input streams (two or more) and one output

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

stream.
How is the pressure of the outlet stream calculated?
Observe the properties of each of the streams
Can you find the Bubble point temperature & pressure and
Dew point temperature & pressure for any one of the stream.
Also observe the effect on vapor fraction of the mix outlet by
adjusting the parameter like pressure of the main stream (any
one component)
7.

Simulate FLOW SPLITTER, with one input stream and (two or


more) output streams.
Observe that the temperature, pressure and compositions of all
the streams are exactly the same.

8.

Simulate the unit, COMPONENT SEPERATOR, with one input


stream and two or more output streams.
Can you remove selectively one of the entering components in
the input stream?
Can you observe the difference between flow splitter and
separator?

Find the molar volume of ammonia gas at 56 atm and 450 K using
SRK Equation of State (EoS).
10. Consider the following mixture going into a Water-Gas-Shift reactor
to make hydrogen for the hydrogen economy. CO, 630 kmol/hr,
H2O 1130 kmol/hr, CO2 189 kmol/hr, H2 63 kmol/hr. The gas is at
1 atm and 500 K. Compute the molar volume of this mixture using
SRK EoS.
9

11

Add a hypothetical component of the formula C8H18 and find its


properties for following cases and compare your results.
v The boiling point of the component is known to you 399 K.
v Tc=568.83 K Pc=24.86 bar
v Tc=568.83 K Pc=24.86 bar w=0.396

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

PRACTICAL NO.-2
1. Calculate the standard heat of reaction for CO + 2 H 2 CH 3 OH and
compare the result obtained from standard heats of reaction.
2. Calculate

the

adiabatic

CO + 2 H 2 CH 3 OH

under

flame
the

temperature
following

for

the

conditions.

reaction
The

feed

consisting of CO and H2 in the stoichiometric ratio enters the reactor


at 25 OC and 1 atm. A conversion of 80% with respect to CO may
assumed. Compare the result with conventional calculation.
3. Calculate

the

adiabatic

CO + 2 H 2 CH 3 OH

under

flame
the

temperature
following

for

the

conditions.

reaction
The

feed

consisting of CO and H2 in the mole ratio of 1:10 enters the reactor


at 25 OC and 1 atm. A conversion of 80% with respect to CO may
assumed. Compare the result with conventional calculation. Observe
the effect of excess reactant on the adiabatic flame temperature.
4. Calculate

the

adiabatic

CO + 2 H 2 CH 3 OH

under

flame
the

temperature
following

for

the

conditions.

reaction
The

feed

consisting of CO and H2 and N-Dodecane (C12H26) in the mole ratio of


1:2:5 enters the reactor at 25

OC

and 1 atm. A conversion of 80%

with respect to CO may be assumed. Compare the result with


conventional calculation. Observe the effect of the presence of a
diluent on adiabatic flame temperature.
5. Perform Design calculations with any kinetic reactor (PFR/CSTR).
Determine the volume necessary to produce 300 million pounds of
ethylene a year from cracking a feed stream of pure ethane. The
reaction is irreversible and elementary. It is required to obtain 60%
conversion of ethane, operating the reactor isothermally at 1150K

Chemical Engineering Department


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CH702 Modeling and Simulation
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and a pressure of 5 atm.


C 2 H 6( g ) C 2 H 4 ( g ) + H 2 ( g )

(A + B -> C)

Data: k = 0.072s-1 at 1000K and activation energy, E = 82


Kcal/gmole.
6

Create a flow sheet diagram for the production of Ethyl Acetate


(C4H8O2). Ethanol (C2H5OH) is combined with Acetic Acid
(CH3COOH) to Ethyl Acetate in a reactor. The reaction is:
C2H5OH + CH3COOH

C4H8O2 + H2O

Feed:
Temperature:
70oC
Pressure: 1atm
Water:
8.892 kmol/hr
Ethanol:
186.59 kmol/hr
Acetic Acid: 192.6kmol/hr
Property Package: NRTL
Kinetic Parameters:
Reactions are first order with respect to each reactants in
the reaction (second order overall).
Forward reaction: k = 1.9 x 108, E = 5.95 x 107 J/kmol
Reactions occur in Liquid Phase
Composition basis is Molarity.
Reactor Conditions: Temperature: 70oC, Pressure: 1 atm
Determine the product flow rate assuming the reactor is a
CSTR with a Vol = 0.14m3.
Determine the product flow rate assuming the reactor is a
PLUG flow with Length = 2m and Diameter = 0.3m.
Determine the product flow rate assuming the reactor is a
Conversion type with a 70% conversion of ethanol.
7.

Styrene is a monomer used in the production of many plastics. It


has the fourth highest production rate behind the monomers of
ethylene, vinyl chloride and propylene. Styrene is made from the
dehydrogenation of ethylbenzene:
..1
Model this system using a power law expression. [In HYSYS

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this is called a Kinetic Rate expression.] The reaction rate


expression that you will install is given by the following:

Notice that the reaction rate has units and that the concentration
term is partial pressure with units of kPa.

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

PRACTICAL NO.-3
1.

Water at 50

OF

and 14.7 psia is to be pumped at a rate of 200

gallons per minute from one reservoir to the other at 5 atm..


Simulate to find the required pump power and the required pump
pressure rise for this scenario.
2. 25,000 Ib/hr of toluene is pumped from 75 OF and 30 psi to 570 psi.
Simulate to compute the capacity, pump head, the exit temperature
and the horse power for (a) a pump efficiency of 100% and (b) a
pump efficiency of 75%.
3. Simulate to find the heat required to vaporize 45 mole % of a liquid
stream entering an evaporator at 50 OF and 202 psia and containing
propane 250, n-butane 400, n-pentane 350 lbmole/hr. assume that
the evaporator product is at 200 psia.
4. Use a simulator to design a compression system with inter coolers to
compress 600 Ib/hr of a mixture of 95% hydrogen and 5 mol%
methane at 75

OF

and 20 psia to a pressure of 600 psia, if the

maximum exit temperature from stage is 400 OF. Assume gas outlet
temperature from the intercoolers is 120 OF
5. You need to mix a stream of natural gas (consider only C1 here) with
steam before sending them to the natural gas reformer where they
will react to form CO and CO2. You cannot just mix them in any
proportion, however. Though stoichiometry might suggest you could
use nearly a 1:1 ratio, you must avoid a possible side reaction
whereby solid carbon (coke) is formed, choking the reactor. To avoid
this reaction you are told to maintain at least a 3:1 Steam to Carbon
Ratio (i.e. for every carbon atom entering the reactor, there should be
3 molecules of water). Use Set Tab to do so.

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

PRACTICAL NO.-4
1. 1000 lbmol/hr of ethylene stream (S1) at 100 F is mixed with
toluene (S2). The flow rate of toluene stream at 50F is adjusted to
achieve the desired temperature of 85 F at the mixer effluent.
Simulate the unit and find the flow rate of the stream S2.
2. Simulate to determine the flow rate of saturated vapor benzene at
176.2 F to be mixed with 100 lbmole/hr of liquid benzene at 1 atm
to raise its temperature from 25 to 50 F.
3. For the following calculate the flow rates of recycle and products
streams.
Feed Pure Isobutane
100 kmol/hr

Mixer

Product
95 (mol%) isobutene
5 (mol %) isobutene

Recycle
80 (mol %) isobutane
20 (mol %) isobutene
4.

In the feed preparation section of a plant ethyl benzene at 77 F


and 14.7 psia is to be heated to 752 F and 73.48 psia. Following
two options are available: (1) The liquid ethyl benzene is sent
through a pump to increase the pressure to the desired value
followed by heating it to the required temperature (2) the liquid ethyl
benzene is first vaporized at constant pressure to an intermediate
temperature and then compressed to the required pressure. Which
of these options do you recommend? Check your answer by
simulating both the options.

Using case study option, see the effect of temperature on the molar
volume of the ammonia in Practical 1 problem 9.

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
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PRACTICAL NO.-5
1. A binary mixture consisting of 50 mol% n-pentane and 50 mole % nHexane at 130 F and 73.5 psi is fed into a flash column. The flash
column operates at 120 F and 13.23 psia pressure. Simulate the
unit and report the fraction of vapor along with the compositions of
the liquid and vapor stream. Observe the heat duty in the column.
Try to connect a Heat stream to the column and observe its value.
2. Hot water at 250 C and 1000 psig is used to heat a cold stream of
water in a shell and tube heat exchanger. The inlet temperature and
pressure of the cold stream is 25 C and 130 psig respectively. The
outlet temperatures of the cold and hot streams are 150 C and 190
C, respectively. If the flow rate of the hot stream is 100 kg/h,
determine the flow rate of the cold stream passing through the
exchanger.
3. In the above problem if the flow rate of the cold stream is 100 kg/hr
determine the flow rate of hot stream passing through the exchanger.
What is the amount of heat transfer from the hot stream to the cold
stream?
4. Design a binary distillation column.
Example: Feed consisting of Methanol 36.8 % and 63.2 % water.
Feed Flow rate: 120000lb/hr, Pressure 18 psia, Saturated liquid
Reflux Ratio: 1.3; Desired Separation 98 % methanol in the top
product and 98% water in the bottom product. [Hint: First use short
cut distillation to obtain the required data for distillation design and
then use adjust tab to obtain the required purity]
5. In an Ammonia reactor loop, the feed consisting of NITROGEN 24
lbmol/hr, HYDROGEN 74.3 lbmol/hr ARGON 0.6 lbmol/hr and

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METHANE 1.1 lbmol/hr enters a reactor at 77 F and 200 atm. The


reactor

(Modeled

as

Equilibrium

reactor

with

zero

degree

temperature approach) is operating at 200 atm and 500 C.

The

vapour and liquid product streams from the reactor are mixed and
cooled to -28 F and 2000 psia. The liquid stream from the flash
column is withdrawn as product and the vapour stream is partially
purge ( a purge fraction of 0.04 may be used) and then compressed
to the reactor pressure of 200 atm. Simulate the process and report
the conversion obtained in the reactor along with the product and
recycle flow rates.

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

PRACTICAL NO.-6
1. Simulate the following Block diagram. See the effect of pressure
drop through expansion valve on vapor phase composition. [Use
sensitivity analysis]

2. One of the routes to produce ethyl chloride is by the gas phase


reaction of HCl with ethylene over a copper chloride catalyst:
C2H4(g) + HCl(g)

C2H5Cl(g)

The conversion is 90% with respect to C2H4. The process flow


diagram is as shown below. Simulate the process. Study various
parameters of recycle tab.

Also carry out the sensitivity analysis for the effect of purge flow
rate on Recycle flow, Product flow, Flow to distillation column and
composition of recycle stream.

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

PRACTICAL NO.-7
Design a Distillation column for the following flow sheet. Simulate
the same using following steps.
1. Use the component splitter first.
2. Use set tab to determine the pressure of condenser and reboiler.
[Assume saturated vapor at top and saturate liquid at bottom.
Also assume the pressure on condenser same as that of feed]
3. Determine the effect of pressure on relative volatility of C3H8
and nC4H10m using a case study. [Use clone object for Feed and
set its vapor fraction to 0]. Relative volatility needs to be defined
using spreadsheet.
4. See the effect of Pressure on Temperature of both distillate and
bottoms.
5. Re define the pressure of condenser using the observation of the
above studies.
6. Use these pressures for defining short cut distillation. Simulate
the short cut distillation and finally using the results of short
cut distillation simulate the given distillation column.

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

PRACTICAL NO.-8
(Case Studies (Solve any one using Aspen.Hysys))
1. Toluene is produced from n-heptane by dehydrogenation over a
Cr2O3 catalyst: CH3 CH2 CH2 CH2 CH2 CH2 CH3
C6H5CH3 +
4H2. The toluene production process is started by heating nheptane from 65 to 800 F in a heater. It is fed to a reactor, which
operates isothermally and converts 15 mol% of the n-heptane to
toluene. Its effluent is cooled to 65 F and fed to a separator (flash).
Assuming that all of the unit operated at atmospheric pressure,
determine the species flow rates in every stream. Inspection of the
calculation of the results of the above example shows that the
cooling duty is comparable to heating duty, suggesting that the
utility load can be reduced by preheating the feed stream with hot
reactor product. Modify the process by adding a heat exchanger.
2. We need to separate a mixture of five paraffins into light and heavy
fraction by using multistage distillation column with 12 ideal trays,
a total reflux condenser, and a reboiler. The feed stream (1000
lbmols/hr) consists of 3% (mole %) ethane, 20% propane, 37%
nbutane, 35% n-pentane, and 5% n-hexane at 2250 F and 250
psia, which enters the column on the seventh tray, counting from
the top. The condenser and reboiler pressures are 248 and 252
psia, respectively. The preliminary design specifications require a
reflux ratio of 6.06 and a vapor overhead product of 226 lbmol/hr.
Subsequently, the design is modified to ensure propane overhead
recovery of 191 lbmol/hr and butane bottom recovery of 365
lbmol/hr.
Note:
Estimated condenser
temperature 100F and reboiler
temperature 240F.
Distillate rate 226 and reflux ratio 6.06
Fluid Package SRK
3. Ethyl chloride will be produced by the gas-phase reaction of HCl
with ethylene over a copper chloride catalyst supported on silica as
C2H4 + HCl C2H5Cl
The feed stream is composed of 50 mol% HCl, 48 mol% C2H4, and
2 mol% N2 at 100 kmol/hr, 250C, and 1 atm. Since the reaction
achieves only 85 mol% conversion, the ethyl chloride product is
separated from the unreacted reagents, and the latter is recycled.
The separation is achieved using a component splitter, where it is
assumed that a perfect separation is achievable. The process is

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operated at atmospheric pressure, and pressure drops are ignored.


To prevent the accumulation of inerts in the system, 10 kmol/hr is
withdrawn in a purge stream, W. Simulate the process.
Note: Component splitter is used for separating the product
ethylchloride from the reactant and the conditions are 25 C and 1
atm in the splitter.
Property Package: Peng Robinson

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
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PRACTICAL NO.-9
1. Enter the following matrix in MATLAB:
a=[1 2 3;4 5 6;7 8 9]; b=[10 11 12;13 14 15;16 17 18]
Carry out the following operations in MATLAB workspace
Array Addition
Array subtraction
Array Multiplication
Matrix Multiplication
Array right division
Array left division
Matrix Right Division
Matrix Left Division

Array Exponentiation
2. x=[1 2 3 4 5 6 7 8 9 10];
Use the linspace command, input command to enter the matrix
3. Use the following functions of MATLAB.
inv, eig, rank, det
[ Use help function_name for more details]

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

PRACTICAL NO.-10
1. Convert the following temperature from degree Celsius in Kelvin
50
70
80
95
100
105
110
120
135
Using K=273.15+C. plot (C,K) .
2. Write a function file to find out the BUBL P of any ideal binary
system.
- Modify the above programme by including global variables
3. Carbon dioxide gas is well represented by the van der Waals
equations of state. Given that T=190 K and P=1 atm, find out the
volume of carbon dioxide gas using any numerical method. The
Van Der Waals equation of state is given by
a

P + 2 (V - b ) = RT .
V

Assume that the numerical values of constants a and b are


available to you.

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
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PRACTICAL NO.-11
Water is flowing into a well-stirred tank at 150 kg/hr and Methanol is
added at 30 kg/hr. The resulting solution is leaving the tank at 120
kg/hr. There are 100 kg of fresh water in the tank in the beginning.
Develop a model listing your assumptions and calculate the outlet
concentration of Methanol at various time interval from t= 1 hr to 10 hr.
Simulate the process using MATLAB and g-PROMS.

Chemical Engineering Department


Institute of Technology
CH702 Modeling and Simulation
LPW

PRACTICAL NO.-12
1. Suppose that a reaction is going as A B with the reaction rate
dC A
given by,
= -kC A where k is a reaction rate constant. If the
dt
value of is k=0.3 min-1, determine how long will it take for the
conversion to reach 95%, if initial concentration of A is 10 mol/lit.
Solve using MATLAB. Plot CA v/s t.
2. Suppose we want to model the nonisothermal CSTR,

We want to model this system in which we will treat the jacket


temperature, Tj, as, the input (i.e. manipulated variable). We will
also want to monitor concentration and temperature of the liquid
in the CSTR as our outputs. Given that,

Use MATLAB to solve the above model equation for various Tj values and
plot the Ca and T as a function of time for various Tj.