Aspen+ Essential

Aspen+ Essential Workshop 2010-03-08
Aspen+ Getting Started - Essential
WonSeok Lee
AspenTech Korea, Business Consultant
© 2010 Aspen Technology, Inc. All rights reserved
Flowsheet Simulation
 What is flowsheet simulation?

– Use of a computer program to quantitatively model the
characteristic equations of a chemical process
 Uses underlying physical relationships
– Mass and energy balance
– Equilibrium relationships
– Rate correlations (reaction and mass/heat transfer)
 Predicts
– Stream flowrates, compositions, and properties
– Operating conditions
© 2010 Aspen Technology, Inc. All rights reserved | 2
AspenTech All Right Reserved 1

Advantages of Simulation
 Reduces plant design time

– Allows designer to quickly test various plant configurations
 Helps improve current process
– Answers “what if” questions
– Determines optimal process conditions within given constraints
– Assists in locating the constraining parts of a process
(debottlenecking)
General Simulation Problem
 What is the composition of stream PRODUCT?
RECYCLE
REACTOR
COOL
FEED
REAC-OUT COOL-OUT SEP
 To solve this problem, we need: PRODUCT

– Material balances
– Energy balances

Good Flowsheeting Practice
 Build large flowsheets a few blocks at a time

– This facilitates troubleshooting if errors occur
 Not necessarily a one-to-one correspondence between
pieces of equipment in the plant and Aspen Plus blocks
 Ensure flowsheet inputs are reasonable
 Check that results are consistent and realistic
The User Interface

Run ID Next Button Resize
Window
Title Bar Buttons
Menu Bar Tool Bars
Process
Flow
Diagram
Model
Library
Tabs
Select
Mode
Button Model
Library
Help Line Status Area

Basic Input
Useful Options
 GUI
– Window->Workbook
mode
 Automatic Naming of
Streams and Blocks
– Tools->Options-
>Flowsheet
 Result in Flowsheet
– Tools->Options->Results
View

Useful Options
 Save options
– Tools->Options->General
– Recommend *.BKP
File Type Extension Format Description

Document *.apw Binary File containing simulation input, results and
intermediate convergence information
Backup *.bkp ASCII Archive file containing simulation input and
results
Compound *.apwz Binary Compressed file which contains the model (the
BKP or APW file) and external files referenced by
the model. You can add additional files such as
supporting documentation to the APWZ file.
Benzene Flowsheet Definition Workshop
 Objective: Create a graphical flowsheet

– Start with the General with English Units template
– Choose the appropriate icons for the blocks
VAP1
COOLER
FL1
FEED COOL VAP2
FL2
LIQ1
LIQ2
When finished, save as BENZENE FLOWSHEET.BKP

Data Browser
Previous
Go Back Sheet Comments
Parent Next Resource
Go View Sheet Status Link Tool
Button Units Forward List
Next
Menu
Tree
Status Description
Area Area
Basic Input
 The minimum required inputs to run a simulation are:

– Setup
– Components
– Properties
– Streams
– Blocks
 Enter data on the input forms in the above order by clicking
the Next button
 Or, these input folders can be located quickly using the Data
menu or the Data Browser toolbar buttons

Setup
 Most of the commonly used Setup information is entered on

the Setup Specifications Global sheet
– Flowsheet title to be used on reports
– Run type
– Input and output units
– Valid phases: vapor-liquid (default) or vapor-liquid-liquid
– Ambient pressure
 Stream report options are located on the Setup | Report
Options | Stream sheet
Components
 Pure component databanks contain parameters such as molecular

weight, critical properties, etc.; the databank search order is
specified on the Databanks sheet
 The Find button can be used to search for components
 The Electrolyte Wizard can be used to set up an electrolyte
simulation

NIST Databank
 The NISTV71 database contains

a single databank called NIST-
TRC
– Available from Aspen Plus 2006
only
– Includes approximately 15,000
compounds (mostly organic)
 13,000 new components
 2,000 components already in
Aspen Properties databanks
– The database is available in the
Enterprise Database
architecture only; it is not
available in the legacy DFMS
format
NIST = US National Institute
of Standards and Technology
Properties
 Property methods are a collection of models and methods

used to describe pure component and mixture behavior
 Choosing the correct physical properties is critical for
obtaining reliable simulation results

Streams
 Use Stream | Input forms to

specify feed stream
conditions, including two of
the following:
– Temperature
– Pressure
– Vapor Fraction
 Plus, for stream composition

either:
– Total stream flow and
component fractions
– Individual component flows
 Specifications for streams

that are not feeds to the
flowsheet are used as
estimates
Streams
 Stdvol
– Standard liquid volume (1 atm and 60 F)
 Vol
– Ref. Temperature
 Mole
– Standard vapor volume (Ideal gas)
– 14.696 psia & 60 F
– 1 atm & 0 C

Blocks
 Each Block | Input or Block

| Setup form specifies Block
operating conditions and
equipment specifications Tin Tout
for the unit operation model
Pin Pout
 Some unit operation models
require additional Fin Fout
specification forms Xin Xout
 All unit operation models
have optional information
forms (e.g., Block Options
form)
e.g. Heater block needs both Tout and

Pout operating specs
Starting the Run
 Select Control Panel from the View menu or press the Next
button to be prompted
– Execute the simulation when all required forms are complete.
Run Start or continue calculations

Step Step through the flowsheet one block at a time
Stop Pause simulation calculations
Reinitialize Purge simulation results
Results Check simulation results

Cumene Production Demo
RECYCLE
REACTOR
COOL
FEED
SEP
REAC-OUT COOL-OUT P = 1 atm
T = 220°F Q = 0 Btu/hr
P = 36 psia Q = 0 Btu/hr T = 130°F
Benzene: 40 lbmol/hr Pdrop = 0 psi Pdrop = 0.1 psi
Propylene: 40 lbmol/hr PRODUCT
C6H6 + C3H6  C9H12

Benzene Propylene Cumene (Isopropylbenzene)
90% Conversion of Propylene
Use the RK-SOAVE Property Method Filename: CUMENE.BKP
Reviewing Results
 Control Panel Messages

– Contains any generated errors or warnings
– Block Results
– Convergence
 Steam Results
 Custom Stream Results
 Block Summary Grid
 Block Results

Stream Results
 Contains stream conditions and compositions

 Fraction basis in stream result
– Data browser->Setup->Report options->Stream
Custom Stream Results
 This feature makes it much easier to customize

the stream report format
 With Custom Stream Summary Views you can:
– Select a list of streams to display
– Select the properties to be displayed
– Select the units of measure and numerical formats
– Specify calculation options for each property
– Eliminate or change the labels used in the table
 Custom stream summary views can be exported
and imported as .APCSV files
 You can use any number of custom views within
the same simulation

Benzene Flowsheet Conditions Workshop (1)
 Objective: Add the process and feed stream

conditions to a flowsheet. Start with the Benzene
Flowsheet (BENZENE FLOWSHEET.BKP).
VAP1
COOLER
FL1 T = 100°F
FEED COOL VAP2
P = 500 psia
Feed T = 200°F
T = 1000°F Pdrop = 0 FL2 P = 1 atm
LIQ1
P = 550 psia Q=0
Hydrogen: 405 lbmol/hr
Methane: 95 lbmol/hr LIQ2
Benzene: 95 lbmol/hr
Toluene: 5 lbmol/hr
When finished, save as
Use the PENG-ROB Property Method filename: BENZENE.BKP
 Results
– What is the heat duty of the COOLER block? _________
– What is the temperature in the FL2 block? _________
Note: Answers for all of the workshops are located in the

back of the course notes in Appendix C

Optional
 Create a Custom Stream Summary with the following
properties:
– Temperature
– Pressure
– Total Mole Flow
– Liquid and Vapor Component Mole Flows
– Liquid and Vapor Mixture Mass Density in gm/cc
– Liquid and Vapor Mixture Viscosity in cP

RadFrac
Rigorous Multistage Separation Using

RadFrac
 Vapor-Liquid or Vapor-Liquid-Liquid phase

simulation of:
– Ordinary distillation
– Absorption, reboiled absorption
– Stripping, reboiled stripping
– Azeotropic distillation
– Reactive distillation
 Configuration options
– Any number of feeds
– Any number of side draws
– Total liquid draw off and pumparounds
– Any number of heaters
– Any number of decanters

RadFrac Flowsheet Connectivity
Vapor Distillate
Top-Stage or 1
Heat (optional)
Condenser Heat Duty
Liquid Distillate
Water Distillate (optional)
Feeds Reflux
Side Products (optional)
Heat (optional) Pseudo Streams (optional)

Pumparound
(optional)
Heat (optional) Feed (optional)
Decanter
Heat (optional) Boil-up Return Product
Bottom Stage or Nstage

Heat (optional)
Reboiler Heat Duty
Bottoms
Some RadFrac Options
 To set up an absorber with no condenser or reboiler, set

condenser and reboiler to none on the RadFrac Setup
Configuration sheet
 Either Vaporization or Murphree efficiencies on either a
stage or component basis can be specified on the RadFrac
Efficiencies form
 Tray and packed column design and rating is possible
 A second liquid phase may be modeled if the user selects
Vapor-liquid-liquid as Valid phases
 Stage Wizard for adding/removing stages from column
 Option to select different reboiler configurations
 Reboiler and condenser heat curves can be generated

RadFrac Demonstration
OVHD
RadFrac specifications
Flow = 1000 lbmol/hr Partial Condenser
T = 190°F Kettle Reboiler
P = 315 psia 15 Stages
Reflux Ratio = 1.5 (mole)
FEED COLUMN
Distillate to feed ratio = 0.6
Mole fractions Column pressure = 315 psia
C1: 0.26 Feed stage = 8
C2: 0.09
C3: 0.25 BTMS
nC4: 0.17
nC5: 0.11
nC6: 0.12
Filename: RADFRAC.BKP
Use the RKS-BM Property Method
RadFrac Setup Configuration Sheet
 Specify:
– Number of stages
– Condenser and
reboiler configuration
– Valid phases
– Convergence
– Two column operating
specifications
 Defaults: Distillate
rate
and reflux ratio

RadFrac Setup Streams Sheet
 Specify:
– Feed stage location
– Feed stream
convention
 Above-Stage
 On-Stage
 On-Stage-Liquid
 On-Stage-Vapor
 Decanter (for three
phase calculations
only)
– Bottom and overhead
product streams
– Side products
Feed Convention
Above-Stage (default) On-Stage
n-1 n-1
Vapor
Feed to
Liquid stage n
n Feed to
stage n
n
• Above-Stage: RadFrac introduces the material stream between adjacent stages - the liquid portion
flows to the specified stage and the vapor portion flows to the stage above
• On-Stage: RadFrac introduces both liquid and vapor portions of the feed flow to the stage specified
• On-Stage-Liquid and On-Stage-Vapor are similar to On-Stage, but no flash is ever performed with
these specifications. Feed treated as being entirely in the phase specified.

RadFrac Setup Pressure Sheet
 Specify one of:

– Top/Bottom pressure
– Pressure profile
– Section pressure drop
Plot Wizard
 The Plot Wizard guides you in the basic

operations for generating a plot
 In Step 2, click the
plot type you wish to
generate, then click
Next> to continue
 Click the Finish
button to generate a
plot with default
settings

Plot Wizard Demonstration
 Use the Plot Wizard to create plots of temperature, flows,

and compositions throughout the column
Design Specs and Vary
 Design specifications can be specified inside the RadFrac

block using DesignSpecs and Vary forms
 One or more RadFrac inputs can be manipulated to achieve
specifications on one or more RadFrac performance
parameters
 The number of specs should, in general, be equal to the
number of varies
 The DesignSpecs and Varys in a RadFrac are solved in a
“Middle loop”; if you get an error message saying that the
middle loop was not converged, check the DesignSpecs and
Varys you have entered

Design Specs and Vary Demonstration
 Part A
– Record the molar composition of C3 in OVHD stream.
_______
– What reflux ratio is required so that this value is 0.41?
_______
 Part B
– Change the current Design Spec so that the sum of light key
(C1 + C2 + C3) molar compositions in the OVHD stream is set
to 0.99. What happens to the predicted reflux ratio given this
new specification? ___________________________________
RadFrac Stage Wizard
 Use the Stage Wizard to change the number of stages in the

column while also updating stage numbers throughout the
specifications for the block
– Enter the New total number of stages
– Choose Above or Below and specify a Stage number - the
stages will be added or deleted according to the choices
– Click OK to update the specifications

Thermosiphon Configuration in RadFrac
 RadFrac model supports various reboiler configurations
Thermosiphons and columns
 Traditional method  Rigorous reboiler modeling

– Reboiler appears as simple – Integrate heat exchanger
heat input in column model model into column model
– Column and reboiler  A Reboiler Wizard (Reboiler
designed and simulated sheet) can be used to
separately explicitly simulate the
reboiler using a heat
– Feed composition to reboiler exchanger block (HeatX block
estimated - see Heat Exchangers
section) or using a rigorous
– Reboiler and column models
Aspen Shell & Tube
interact through: input liquid Exchanger model to design,
level, estimated feed rate, or simulate the reboiler
composition and calculated
– Correctly models
flowrate and heat load
column/reboiler interaction
– Allows modelling of tower
bottom baffle arrangement

Specifying Efficiencies in RadFrac
 RadFrac Efficiencies Options sheet
Sizing and Rating for Trays and Packing
 Extensive capabilities to size, rate, and perform pressure

drop calculations for trayed and packed columns
 Calculations are based on vendor-recommended procedures
when available. When vendor procedures are not available,
well-established
literature methods
are used
– Bubble Cap Trays
– One pass tray
– Tray Spacing = 2 ft
– Diameter = 10 ft

RadFrac Convergence Problems (1)
 If a RadFrac column fails to converge, doing one or more of

the following could help:
– Check that physical property issues (choice of Property Method,
parameter availability, etc.) are properly addressed
– Ensure that column operating conditions are feasible
– If the column err/tol is decreasing fairly consistently, increase
the maximum iterations on the RadFrac Convergence Basic
sheet
RadFrac Convergence Problems (2)
 Provide temperature estimates for some stages in the

column using the RadFrac Estimates Temperature sheet
(useful for absorbers)
 Provide composition estimates for some stages in
the column using the RadFrac Estimates Liquid Composition
and Vapor Composition sheet (useful
for highly non-ideal systems)
 Experiment with different convergence methods on the
RadFrac Setup Configuration sheet
 Note: When a column does not converge, it is usually
beneficial to Reinitialize after making changes

RadFrac Workshop (1)
 Objective: Set up a Methanol tower
63.2 wt% Water

36.8 wt% Methanol
Flow = 120000 lb/hr
DIST
Pressure 18 psia
Saturated liquid 38 trays (40 stages)
Feed tray = 23 (stage 24)
FEED COLUMN Total condenser
Top stage pressure = 16.1 psia
Pressure drop per stage = 0.1 psi
Distillate flowrate = 1245 lbmol/hr
Molar reflux ratio = 1.3
BTMS
Use the NRTL-RK Property Method

Filename:
MEOH_COL.BKP
 Part A
– Fix the simulation to eliminate any warning messages
– Record the column duties:
 Condenser Duty: _________ Reboiler Duty:
_________
– Record compositions:
 Mass fraction of methanol in the distillate: __________
 Mass fraction of water in the bottoms: __________
– Make plots of temperature, flows, and composition

 Part B
– Set up Design Specs within the column so that there is:
 99.95 wt% methanol in the distillate
 99.90 wt% water in the bottoms
– Vary the distillate rate (800-1700 lbmol/hr) and the reflux
ratio (0.8-2)
– Record the final values for:
 Distillate Rate: _________ Reflux
Ratio: _________
_________
 Part C
– Perform the same calculations after specifying a 65%
Murphree efficiency for each tray. Assume condenser and
reboiler have stage efficiencies of 90%. Determine how these
efficiencies affect the column duties:
_________
 Part D
– Perform a tray sizing calculation for the entire column, given
that Bubble Cap trays are used
 Record the predicted column diameter: _________

Reactor Models
Reactor Overview
Reactors
Balance Based Equilibrium Based Kinetics Based

RYield REquil RCSTR
RStoic RGibbs RPlug
RBatch

Balanced Based Reactors (1)
 RYield
– Requires a mass balance only, not an atom balance
– Is used to simulate reactors in which inlets to the reactor are
not completely known but outlets are known (e.g., to simulate
a furnace)
1000 lb/hr Coal RYield 70 lb/hr H2O

20 lb/hr CO2
IN
60 lb/hr CO
250 lb/hr tar
600 lb/hr char
OUT
Balanced Based Reactors (2)
 RStoic
– Requires both an atom and a mass balance
– Used in situations where both the equilibrium data and the
kinetics are either unknown or unimportant
– Can specify or calculate heat of reaction at a reference
temperature and pressure
C, O2 RStoic
2 CO + O2  2 CO2
IN C + O2  CO2
2 C + O2  2 CO
C, O2, CO, CO2

OUT

Equilibrium Based Reactors (1)
 These reactors:
– Do not take reaction kinetics into account
– Solve similar problems, but specifications are different
– Allow individual reactions to be at a restricted equilibrium
 REquil
– Computes combined chemical and phase equilibrium by solving
reaction equilibrium equations
– Cannot do a three-phase flash
– Useful when there are many components, a few known
reactions, and when relatively few components take part in the
reactions
Equilibrium Based Reactors (2)
 RGibbs
– Useful when reactions occurring are not known or are high in
number due to many components participating in the reactions
– A Gibbs free energy minimization is done to determine the
product composition at which the Gibbs free energy of the
products is at a minimum
– This is the only Aspen Plus block that will deal with vapor-
liquid-solid phase equilibrium

Kinetic Reactors (1)
 Kinetic reactors are RCSTR, RPlug and RBatch

 Reaction kinetics are taken into account, and hence must be
specified
 Kinetics can be specified using one of the following built-in
models, or with a user subroutine:
– Power Law
– Langmuir-Hinshelwood-Hougen-Watson (LHHW)
 A catalyst for a reaction can have a reaction coefficient of
zero
 Reactions are specified using a Reaction ID
 RCSTR
– Use when reaction kinetics are known and when the reactor
contents have same properties as outlet stream
– Allows for any number of feeds, which are mixed internally
– Up to three product streams are allowed – vapor, liquid1,
liquid2 or vapor, liquid, free water
– Will calculate duty given temperature or temperature given
duty
– Can model equilibrium reactions simultaneously with rate-
based reactions

 RPlug
– Handles only rate-based reactions
– A cooling stream is allowed
– You must provide reactor length and diameter
 RBatch
– Handles rate-based kinetics reactions only
– Any number of continuous or delayed feeds are allowed
– Process duration can be specified using stop criteria, cycle time,
and result time
– Holding tanks are used to interface with steady-state streams
of Aspen Plus
Using a Reaction ID (1)
 Reaction IDs are setup as objects, separate from the reactor,

and then referenced within the reactor(s)
 A single Reaction ID can be referenced in any number of
kinetic reactors (RCSTR, RPlug and RBatch)
 Multiple reaction sets can be referenced in the reactor
models
 Each Reaction ID can have multiple and/or competing
reactions

Using a Reaction ID (2)
 To set up a Reaction ID, go to the Reactions, Reactions

Object Manager
– Click on New to create a new Reaction ID
– Enter ID name and select the reaction
type from the drop-down box
– Enter appropriate reaction data in the
forms
Example of a Power Law Reaction ID (1)
• The general Power Law kinetic reaction rate is:
Reaction  Kinetic
 [Componenti] Exponent
i
Rate Factor
− [Componenti] : concentration of component i

− Exponenti : kinetic exponent of component i

i
• Within a Reaction ID you need to specify:

− Stoichiometry sheet: stoichiometric coefficient and kinetic
exponent for each component i
− Kinetic sheet: kinetic factor data

Example of a Power Law Reaction ID (2)
 For a reversible kinetic reaction, both the forward and

reverse reactions have to be specified separately
k1

Example: 2 A  3B C  2D
k 2
Forward k1 Assuming 2nd order in A

reaction 2 A  3 B   C  2D
Reverse k2
C  2 D  2 A  3B Assuming 1nd order in C and D
reaction (overall 2nd order)
− k1 : Kinetic factor for forward reaction

− k2 : Kinetic factor for reverse reaction
Example of a Power Law Reaction ID (3) –

Stoichiometry sheet
• Stoichiometry coefficients quantitatively relate the amount

of reactants and products in a balanced chemical reaction
− By convention - negative for reactants and positive for products
Forward reaction coefficients: A: B: C: D:

Reverse reaction coefficients: A: B: C: D:
• Kinetic exponents show how the concentration of each

component affects the rate of reaction
− Typically obtained from experimental data
Forward reaction exponents: A: B: C: D:

Reverse reaction exponents: A: B: C: D:

Example of a Power Law Reaction ID (4) –

Stoichiometry sheet
Forward reaction
Coefficients
Forward reaction: A: -2 B: -3 C: 1 D: 2
Reverse reaction: A: 2 B: 3 C: -1 D: -2
Reverse reaction
Exponents
Forward reaction: A: 2 B: 0 C: 0 D: 0
Reverse reaction: A: 0 B: 0 C: 1 D: 1
Example of a Power Law Reaction ID (5) -

Kinetic sheet
 If reference temperature, T0, is specified, Kinetic Factor is

expressed as:
 E 
Kinetic
 kT n exp  
Factor  RT 
n
Kinetic T   E  1 1 
Factor  k   exp     
 T0   R  T T0  
− k : Pre-exponential factor
− n : Temperature exponent
− E : Activation energy
− T0 : Reference temperature

Example of a Power Law Reaction ID (6) -

Kinetic sheet
Heats of Reaction
 Heats of reaction need not be provided for reactions

 Heats of reaction are typically calculated as the difference
between inlet and outlet enthalpies for the reactor (see
Appendix A)
 If you have a heat of reaction value that does not match the
value calculated by Aspen Plus, you can adjust the heats of
formation (DHFORM) of one or more components to make
the heats of reaction match
 Heats of reaction can also be calculated or specified at a
reference temperature and pressure in an RStoic reactor

Reactor Workshop (1)
 Objective: Compare the use of different reactor types to

model a reaction
70% conversion
of ethanol
F-STOIC P-STOIC
RSTOIC
FEED F-GIBBS P-GIBBS

Feed:
Temp = 70°C DUPL
Pres = 1 atm
Water: 8.892 kmol/hr RGIBBS
Length = 2 m
Ethanol: 186.59 kmol/hr
Acetic Acid: 192.6 kmol/hr F-PLUG P-PLUG
RPLUG Diameter = 0.3 m
F-CSTR
Use the NRTL-HOC P-CSTR

property method
Volume = 0.14 m3
RCSTR
 Reactor Conditions: Temperature = 70°C, Pressure = 1 atm

 Stoichiometry: Ethanol + Acetic Acid  Ethyl Acetate +
Water
 Kinetic Parameters:
– Reactions are first order with respect to each of the reactants
in the reaction (second order overall)
– Forward Reaction: k = 1.9 x 108, E = 5.95 x 107 J/kmol
– Reverse Reaction: k = 5.0 x 107, E = 5.95 x 107 J/kmol
– Reactions occur in the liquid phase
– Composition basis is Molarity
 Hint: Check that each reactor is considering both Vapor and
Liquid as Valid phases
Filename: REACTORS.BKP

 Results
RStoic RGibbs RPlug RCSTR

Amount of Ethyl Acetate
produced (kmol/hr)
Mass fraction Ethyl
Acetate in product stream
Heat duty (kcal/hr)
Physical Properties

Case Study – Acetone Recovery
 Correct choice of physical property models and

accurate physical property parameters are
essential for obtaining accurate simulation results
OVHD
Specification:
FEED COLUMN 99.5 mole %
acetone
recovery
BTMS
Ideal Equation of Activity

Approach State Coefficient
Approach Model
Predicted number of 11 7 42
stages required
Approximate cost ($) 650,000 490,000 1,110,000
How to Establish Physical Properties
Choose a Property Method
Check Parameters/Obtain
Additional Parameters
Confirm Results
Create the Flowsheet

Definition of Terms
 Property Method
– Set of property models and methods used to calculate the
properties required for a simulation
 Property
– Calculated physical property value, such as mixture enthalpy
 Property Model
– Equation or equations used to calculate a physical property
 Property Parameter
– Constant used in a property model
 Property Set (Prop-Set)
– A method of accessing properties so that they can be used or
tabulated elsewhere
Physical Property Models
 Approaches to representing physical properties of

components
Physical Property Models
Ideal Equation of Activity Special

State (EOS) Coefficient Models
Models Models
 Choice of model types depends on degree of

non-ideal behavior and operating conditions

Ideal vs. Non-Ideal Behavior
 What do we mean by ideal behavior?

– Ideal Gas law and Raoult’s law
 Which systems behave as ideal?
– Non-polar components of similar size and shape
 What controls degree of non-ideality?
– Molecular interactions,
e.g., Polarity, size and shape of the molecules
 How can we study the degree of
non-ideality of a system?
– Property plots (e.g., TXY & XY)
Comparison of EOS and Activity Models
Equation of State Models Activity Coefficient Models

Good for vapor phase modeling Good for liquid phase modeling only
and liquids of low polarity
Limited in ability to represent Can represent highly non-ideal
non-ideal liquids liquids
Fewer binary parameters required Many binary parameters required
Parameters extrapolated Binary parameters are highly
reasonably with temperature temperature dependent
Consistent in critical region Inconsistent in critical region
Examples: Examples:
− PENG-ROB − NRTL
− RK-SOAVE − UNIFAC
− UNIQUAC
− WILSON

Henry's Law
 Henry's Law is used to determine the amount of a

supercritical component or light gas in the liquid phase
– It is only used with Ideal and Activity Coefficient models
 Declare any supercritical components or light gases (CO2,
N2, etc.) as Henry's components on the Components Henry
Comps Selection sheet
 Then, select the Henry's components ID from the Henry
Components dropdown list on the Properties Specifications
Global sheet
Choosing a Property Method – Review
Do you have any polar

components in your system?
N Y
Y Are the operating

Use EOS Model conditions near the critical
region of the mixture?
N
Do you have light gases or
supercritical components
in your system?
Y N
Use activity Use activity
References:
coefficient model coefficient
Aspen Plus User Guide, Chapter 7, Physical Property
Methods, gives similar, more detailed guidelines for
with Henry’s Law model
choosing a property Method.

Property Method Selection Assistant
Choosing a Property Method – Example
System Model Type Property Method

Propane, Ethane, Butane Equation of State RK-SOAVE, PENG-ROB
Benzene, Water Activity Coefficient NRTL-RK, UNIQUAC
Acetone, Water Activity Coefficient NRTL-RK, WILSON
 Choose an appropriate Property Method for the following

systems of components at ambient conditions:
System Property Method

Ethanol, Water
Benzene, Toluene
Acetone, Water, Carbon Dioxide
Water, Cyclohexane
Ethane, Propanol

Property Analysis Plots
 Predicting non-ideal behavior:
XY Plot showing XY Plot showing

Ideal XY Plot: an Azeotrope: two Liquid phases:
y-x diagram for METHANOL / PROPANOL y-x diagram for ETHANOL / TOLUENE y-x diagram for TOLUENE / WATER
(PRES = 14.7 PSI) (PRES = 14.7 PSI) (PRES = 14.7 PSI)
0 0.2 0.4 0.6 0.8 1 0 0.2 0.4 0.6 0.8 1 0 0.2 0.4 0.6 0.8 1
LIQUID MOLEFRAC METHANOL LIQUID MOLEFRAC ETHANOL LIQUID MOLEFRAC TOLUENE
– When using a binary analysis to check for liquid-liquid phase

separation, choose Vapor-Liquid-Liquid as Valid phases
How to Establish Physical Properties –

Review
1. Choose Property Method, based on:

– Components present in simulation
– Operating conditions in simulation
– Available data or parameters for the components
2. Check Parameters
– Determine availability of parameters in the Aspen Plus
databanks, and obtain additional parameters if necessary
3. Confirm Results
– Verify choice of Property Method and physical property data
using the Property Analysis plotting tool

Property Sets
 A property set (Prop-Set) is a way of accessing a collection,

or set, of properties as an object with a user-given name;
only the name of the property set is referenced when using
the properties in an application
 Use property sets to report thermodynamic, transport, and
other property values
 Current property set applications include:
– Design specifications, Calculator blocks, Sensitivity analysis
– Stream reports
– Physical property tables (Property Analysis)
– Tray properties (RadFrac, MultiFrac, etc.)
– Heating/cooling curves (Flash2, HeatX, etc.)
Properties Included in Prop-Sets
 Available properties include:

– Thermodynamic properties of components in a mixture
– Pure component thermodynamic properties
– Transport properties
– Electrolyte properties
– Petroleum-related properties
 Properties commonly included in property sets include:
– VFRAC Molar vapor fraction of a stream
– BETA Fraction of L1 to total liquid for a mixture
– CPMX Constant pressure heat capacity for a mixture
– MUMX Viscosity for a mixture

Specifying Property Sets
 Select properties for a property set using the Properties Prop-Sets

form
– The Search button can be used to search for a property
– The Units fields are optional;
 DataBrowser->Setup->Report Options->Stream
– Click the Property Sets button and move the Prop-Set name from the
available to selected area
Cyclohexane Workshop
Won-Seok Lee
AspenTech Korea, Business
Consultant

Process Description
 Part A: Create a flowsheet to model a cyclohexane

production process
– Cyclohexane can be produced by the hydrogenation of benzene
in the following reaction: C6H6 + 3H2  C6H12
– The benzene and hydrogen feeds are combined with recycle
hydrogen and cyclohexane before entering a fixed bed catalytic
reactor. Assume a benzene conversion of 99.8%
– The reactor effluent is cooled and the light gases separated
from the product stream. Part of the light gas stream is fed
back to the reactor as recycle hydrogen
– The liquid product stream from the separator is fed to a
distillation column to further remove any dissolved light gases
and to stabilize the end product. The remaining portion is
recycled to the reactor to aid in temperature control
Process Flowsheet
PURGE
Total flow = 330 kmol/hr
92% flow to stream H2RCY
T = 50°C
P = 25 bar H2RCY VFLOW
Molefrac H2 = 0.975
N2 = 0.005
CH4 = 0.02
VAP
H2IN
FEED-MIX REACT
RXIN HP-SEP
LTENDS
RXOUT T = 50°C
T = 150°C Pdrop = 0.5 bar
BZIN P = 23 bar T = 200°C Theoretical Stages = 12
Pdrop = 1 bar Reflux ratio = 1.2
Benzene conv = 0.998 LIQ Bottoms rate = 99 kmol/hr
T = 40°C Partial Condenser with
P = 1 bar vapor distillate only
CHRCY COLFD
Benzene flow = 100 kmol/hr Column Pressure = 15 bar
LFLOW Feed stage = 8
30% flow to stream CHRCY
PRODUCT
Use the RK-SOAVE property method COLUMN
Specify cyclohexane mole recovery in
PRODUCT stream equal to 0.9999 by
Filename: CYCLOHEXANE.BKP varying Bottoms rate from 97 to 101 kmol/hr

Sensitivity Analysis
Sensitivity Analysis Example
RECYCLE
REACTOR
COOL
FEED
Filename: CUMENE-S.BKP
PRODUCT
 Determine the effect of cooler outlet temperature on the

purity of the product stream
– What is the manipulated (varied) variable?
» COOL outlet temperature
– What is the measured (sampled) variable?
» Purity (mole fraction) of cumene in PRODUCT stream

Sensitivity Analysis
 Allows user to study the effect of changes in input variables

on process outputs
 Located under Data Browser | Model Analysis Tools |
Sensitivity
 Results can be viewed by looking at the Results form in the
folder for the Sensitivity block
 Plot results to easily visualize relationships between
different variables
Uses of Sensitivity Analysis
 Studying the effect of changes in input variables on process

(model) outputs
 Graphically representing the effects of input variables
 Verifying that a solution to a design specification is feasible
 Rudimentary optimization
 Studying time varying variables using a quasi-steady-state
approach
 Doing case studies

Steps for Using Sensitivity Analysis
 Specify measured (sampled) variable(s)

– These are quantities calculated during the simulation to be used in step
4 (Define sheet)
 Specify manipulated (varied) variable(s)

– These are the flowsheet variables to be varied (Vary sheet)
 Specify range(s) for manipulated (varied) variable(s)
– Variation for manipulated variable can be specified either as
equidistant points within an interval or as a list of values for the
variable (Vary sheet)
– Tip: You can check the Disable variable box to temporarily not vary
that variable
 Specify quantities to calculate and tabulate

– Tabulated quantities can be any valid Fortran expression containing
variables defined in step 1 (Tabulate sheet)
– Tip: Click the Fill Variables button to automatically tabulate all of the
define variables
Plotting
 Select the column containing the X-axis variable and then

select X-Axis Variable from the Plot menu
 Select the column containing the Y-axis variable and then
select Y-Axis Variable from the Plot menu
 (Optional) Select the column containing the parametric
variable and then select Parametric Variable from the Plot
menu
 Select Display Plot from the Plot menu
 Note: To select a column, click the heading of the
column with the left mouse button

Workshop : Sensitivity Analysis
 Part B: Add a sensitivity analysis to study the effect of the

recycle flowrate on the reactor duty
– Plot the variation of REACT duty as the recycle split fraction in
LFLOW is varied from 0.1 to 0.4
– In addition to the split fraction, vary the conversion of benzene
in the reactor from 0.9 to 1.0. Tabulate the reactor duty and
construct a parametric plot showing the dependence of the
reactor duty on recycle split fraction and the conversion of
benzene
– Note: Both of these studies should be set up within the same
sensitivity analysis block
Design Specifications
Aspen Plus®: Process Modeling

Design Specification Example
RECYCLE
REACTOR
COOL
FEED
Filename: CUMENE-D.BKP
PRODUCT
 Determine the cooler outlet temperature to achieve a

cumene product purity of 98 mole percent:
– What is the manipulated (varied) variable?
» COOL outlet temperature
– What is the measured (sampled) variable?
» Mole fraction of cumene in PRODUCT stream
– What is the specification (target) to be achieved?
» Mole fraction of cumene in PRODUCT stream = 0.98
Steps for Using Design Specifications (1)
 Identify measured (sampled) variables

– These are flowsheet quantities, usually calculated, to be
included in the objective function (Define sheet)
 Specify objective function (Spec) and goal (Target)
– This is the equation that the specification attempts to satisfy
(Spec sheet)
 Set tolerance for objective function
– The specification is converged when the objective function
equation is satisfied to within this tolerance (Spec sheet)
 Specify manipulated (varied) variable
– This is the variable whose value changes in order to satisfy the
objective function equation (Vary sheet)

Steps for Using Design Specifications (2)
 Specify range of manipulated (varied) variable

– These are the lower and upper bounds of the interval within
which Aspen Plus will vary the manipulated variable (Vary
sheet)
 By default, the units of the variable(s) used in the objective
function (step 2) and those for the manipulated variable
(step 5) are the units for that variable type as specified by
the Units Set declared for the design specification; you can
change the units using the Object-level Units dropdown list
in the Data Browser toolbar; however, if you do, it changes
the units for all sheets in this form; for example, if you
change the units to MetCBar in the Specs sheet, the units in
the Vary form are also MetCBar
Workshop : Design Specification
 Part C: Hide the sensitivity analysis and use a design

specification to fix the heat load on the reactor by varying
the recycle flowrate
 The cooling system around the reactor can handle a
maximum operating load of 4.7 MMkcal/hr. Determine the
amount of cyclohexane recycle necessary to keep the
cooling load on the reactor to this amount: ________
kmol/hr
 Note: The heat convention used in Aspen Plus is that
heat input to a block is positive, and heat removed from a
block is negative

Heat Exchangers
Heater Model
 The Heater block mixes multiple inlet streams to produce a

single outlet stream at a specified thermodynamic state
 A Heater can be used to represent:
– Heaters
– Coolers
– Valves
– Pumps (when work-related results are not needed)
– Compressors (when work-related results are not needed)
 Heater also can be used to set the thermodynamic
conditions of a stream
 Vapor fraction of 1 means dew point condition, 0 means
bubble point

Heat Streams
 One outlet heat stream can be specified for the net heat
load from a Heater
– The net heat load is the sum of the inlet heat streams minus
the actual (calculated) heat duty
 Heat streams flow in the direction that information (not heat)
flows
 When a heat stream is an inlet to a block, you only need
one thermodynamic specification (temperature or pressure),
Heater uses the sum of the inlet heat streams as a duty
specification
HeatX Model
 HeatX can perform shortcut, detailed rating and simulation

calculations, and rigorous design calculations
 Shortcut rating calculations (simple heat and material
balance calculations) can be performed if exchanger
geometry is unknown or unimportant
 For detailed and rigorous heat transfer and pressure drop
calculations, the heat exchanger geometry must be
specified

HeatX Model
 You can access Aspen rigorous heat exchanger modeling

software directly within the HeatX block
– Aspen Shell & Tube Exchanger
– Aspen Air Cooled Exchanger
– Aspen Plate Exchanger
– Hetran
– Aerotran
 Information related to the heat exchanger configuration and
geometry is entered through the individual program on the
EDR Browser form
HeatX Run Type
Shortcut Detail / Shell & Tube

Input Output Input Output
Design Duty or Tout UA Duty or Tout Geo*
Duty or Tout
Rating Over Design% Duty and Geo Over Design%
and UA
Simulation UA Tout and Duty Geo Tout and Duty
Max. fouling N/A N/A
Tout : Stream condition in one of outlet streams. e.g. vapor fraction or temp
Geo : HX geometry
* : Available in only Shell & Tube (TASC+)

HeatX Key Options
 Options
– Valid phases
 Block Options
– Property method
– Water Solubility
 Setup->LMTD
– Interval
HeatX versus Heater
 Use HeatX when both sides are important

 Use Heater when one side (e.g., the utility) is not important
 Use two Heaters (coupled by a heat stream, Calculator
block, or Design Spec) to avoid flowsheet complexity
created by HeatX

HeatX Workshop (1)
 Objective: Compare the simulation of a heat exchanger that

uses water to cool a hydrocarbon mixture using three
methods: two Heaters connected with a Heat stream, a
Heater using a Utility, and a detailed HeatX
HCLD-IN HCLD-OUT
HEAT-C DHOT-OUT
UHOT-IN UHOT-OUT DCLD-IN DCLD-OUT

Q-TRANS
HEAT-U DHEATX
DHOT-IN
HHOT-IN HHOT-OUT Tip: In HeatX, make sure that you connect

HEAT-H
cold streams to cold ports
and hot streams to hot ports.
Filename: HEATX.BKP
HeatX Workshop (2)
 Streams
– Hydrocarbon stream: 200°C, 4 bar, 10000 kg/hr
 50 wt% benzene, 20% styrene, 20% ethylbenzene, 10 wt% water
– Cooling water: 20°C, 10 bar, 60000 kg/hr water
– Choose the appropriate Property Method for both the hot and
cold sides of this system
 Unit Operations
– For the Heater blocks:
 Hydrocarbon stream exit has a vapor fraction of 0
 No pressure drop in either stream

HeatX Workshop (3)
 For the HeatX block:

– First run as a Shortcut model with:
 Hydrocarbon stream exit has a vapor fraction of 0
 No pressure drop in either stream
– For the Detailed HeatX block:
1. Enter Geometry:
 Shell diameter 1 m, 1 tube pass
 300 bare tubes, 3 m length, pitch 31 mm, 21 mm ID, 25 mm OD
 All nozzles 100 mm
 5 baffles, 15% cut
2. Run in Rating mode where the hydrocarbons in the shell leave with
a vapor fraction of 0
Required area ______ m2 Actual area ______ m2
Over/under-surfaced ______ % Hot outlet stream T
______ °C
3. Change the Calculation Type to Simulation and re-run
Hot outlet stream T ______ °C
4. Create heat curves containing all info required for thermal design
HeatX Workshop (4)
 Utility
– Cooling water
 Inlet Conditions: 20°C, 10 bar
 Outlet Conditions: 35°C, 10 bar
 Price: 0.0001 $ / kg
– How much Cooling Water is needed?
 Bonus
– Add a design specifications to determine how much cooling
water is needed in stream HCLD-IN for HCLD-OUT to have a
temperature of 35°C

Cyclohexane HeatX Flowsheet
Optional Workshop
PURGE
H2RCY
LTENDS
VFLOW
H2IN VAP
FEED-MIX REACT
RXIN WARMWAT
HP-SEP
RXOUT
BZIN COLUMN
STG2
COND
LFLOW
COOLWAT
PRODUCT
CHRCY COLFD
CNDSATEB
Filename: HEATX-CYCLOHEXANE.BKP
Cyclohexane HeatX Workshop (1)
Part A: Using a Utility in the Condenser

1. Create a new utility for cooling water; use the following
state variables to specify the heat release of the water:
Inlet Outlet
Temperature (C) 5.0 20.0
Pressure (bar) 3.0 2.9
Purchase price 0.0005 $/kg
2. Associate the cooling water utility with the RADFRAC

Block’s (“COLUMN”) condenser; Hint: This is done on the
COLUMN | SETUP form’s Condenser sheet

 Part B: Rigorous Rating of the Condenser

 Add a new HEATX block called “COND” to the flowsheet
 For the hot feed stream to the COND block, connect the
source of the feed stream to the PSEUDO stream connection
port on the right side of the COLUMN block; you will have to
later navigate to the COLUMN | REPORT form’s PSEUDO
sheet and define the stream as the vapor on stage 2
 Add a new cold feed stream to the COND block and use the
calculated cooling water flowrate and conditions from part A
 Change the COND block’s calculation TYPE to “RATING” and
change the exchanger specification field to “EXCHANGER
DUTY”; for the value field, use the calculated condenser
duty from the COLUMN block
 Specify the hot fluid on the SHELL side

 Use the TEMA data sheet on the next page to enter the
following information:
 Shell inside diameter (see the size item in row 6 and the
shell OD in row 42 of the TEMA sheet), number of tubes,
tube OD, tube thickness, tube pitch, tube pattern, baffle
type, baffle cut, center-to-center (c/c) baffle spacing, and
all 4 nozzle diameters
NOTE: Use 29 total baffles
Allow all other input fields to use default values

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Aspen+ Essential Workshop 2010-03-08

Aspen+ Getting Started - Essential

© 2010 Aspen Technology, Inc. All rights reserved

 What is flowsheet simulation?

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AspenTech All Right Reserved 1

 Reduces plant design time

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General Simulation Problem

 What is the composition of stream PRODUCT?

 To solve this problem, we need: PRODUCT

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Good Flowsheeting Practice

 Build large flowsheets a few blocks at a time

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The User Interface

Menu Bar Tool Bars

Help Line Status Area

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AspenTech All Right Reserved 3

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File Type Extension Format Description

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Benzene Flowsheet Definition Workshop

 Objective: Create a graphical flowsheet

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AspenTech All Right Reserved 5

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 The minimum required inputs to run a simulation are:

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 Most of the commonly used Setup information is entered on

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 Pure component databanks contain parameters such as molecular

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 The NISTV71 database contains

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 Property methods are a collection of models and methods

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 Use Stream | Input forms to

 Plus, for stream composition

 Specifications for streams

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 Each Block | Input or Block

e.g. Heater block needs both Tout and

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Starting the Run

Run Start or continue calculations

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Cumene Production Demo

C6H6 + C3H6  C9H12

Use the RK-SOAVE Property Method Filename: CUMENE.BKP

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 Control Panel Messages

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