Seoul National University - Process Modeling Using Aspen Plus

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Process Modeling Using Aspen Plus
(User Interface & Basic Inputs)
TA : Ikhyun Kim
Instructor : En Sup Yoon
Spring Semester, 2012
Seoul National University
Chemical Process Modeling & Simulation
(2/39)
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
Flowsheet Simulation
(3/39)
Build large flowsheets a few blocks at a time
This facilitates troubleshooting if error 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 result are consistent and realistic
Good Flowsheeting Practice
(4/39)
Rigorous electrolyte simulation
Solid handing
Petroleum handling
Data regression
Data fit
Optimization
User routines
Some Important Features of Aspen+
(5/39)
The User Interface (Flowsheet)
Next button
Detherm
internet
NIST/TDE
Pure property
Process
Flow
Diagram
Select
Mode
Button
Model
Library Tabs
Model
Library
Status
Area
(6/39)
The User Interface (Data browser)
Data
browser
Specification
& Result
data menu tree
Sub-specification
tab
Status
Area
Description
(7/39)
The User Interface (Run control panel)
Run
Control
Panel
Summary
of errors
Calculation
Sequence
Description of
sequential calculation
Status
Area
(8/39)
Graphic Flowsheet Operations - Blocks
To place a block on the flowsheet:
1. Click a model category tab in the Model Library
2. Select a unit operation model; click the drop-down arrow to
select an icon for the model
3. Click the model and then click the flowsheet to place the block;
you can also click the model icon and drag it onto the flowsheet
4. Click the right mouse button to stop placing blocks
(9/39)
Graphic Flowsheet Operations - Streams
To place a stream on the flowsheet:
1. Click the STREAMS icon in the Model Library
2. If you want to select a different stream type (Material, Heat or
Work), click the down arrow next to the icon and choose a
different type
3. Click a highlighted port to make the connection
4. Repeat step 3 to connect the other end of the stream
5. To place one end of the stream as either a process flowsheet
feed or product, click a blank part of the Process Flowsheet
6. Click the right mouse button to stop creating streams
(10/39)
Automatic Naming of Streams and Blocks
Stream and block names can be assigned
automatically by Aspen Plus or entered by the user
when the object is created
To modify the naming options:
1. Select Options from the Tools menu
2. Click the Flowsheet tab
3. Check or uncheck the naming options desired
Stream and block names can be displayed or hidden
1. Select object, right-click, and choose Hide from the menu
(11/39)
Modifying Blocks and Streams
To display Input and Results forms in the Data
Browser:
1. Double-click the object of interest, or
Select the block or stream, right-click, and select Input from
the menu
To change the appearance of a block or stream:
1. Select object by clicking it with the left mouse button
2. Click the right mouse button while the pointer is over the
selected object icon to bring up the menu for that object
3. Choose appropriate menu item
(12/39)
Breaking and Splicing Streams
To break a stream on the Process Flowsheet:
1. Select the stream on the flowsheet and right mouse click
2. Select Break Stream for the stream menu
3. If results exist, you will be asked if you want to reconcile the
stream
4. Enter the name of the new product stream created
To splice two streams:
1. Select the two streams to be spliced (using the Shift or Ctrl key)
2. Right mouse click on one of the streams, select Splice Streams
3. Combined stream will have the name of the former feed stream
(13/39)
Inserting Blocks
To insert a block on the Process Flowsheet:
1. Select the stream where you want to insert the block
2. Right-click and select Insert Block
3. If results exist, you will be asked if you want to reconcile the
stream
4. Select the new block ID and type
5. The old stream is connected to the first inlet and outlet port for
the new block
6. Additional streams may need to be added to complete flowsheet
connectivity depending on the model
(14/39)
Using the Mouse Buttons
Left-click Selects a block, stream, object
ID, or annotation
Right-click Brings up menu for the selected
stream, block, or flowsheet
Cancels placement of streams
or blocks on the flowsheet
Double-left-click Opens the Data Browser to the
stream or block Input form, or
Results form for intermediate
streams
Edits text
(15/39)
Saving an Aspen Plus Simulation
To save a file:
1. Select Save As from the File menu
2. Choose a File name
3. Choose an appropriate Save As Type
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.
See Maintaining Aspen Plus Simulations section for information on other file formats
(16/39)
Functionality of Forms
When you click the left mouse button to select a field on
a form, the Description area gives you information about
that field. Use this content to help with data entry
Click the drop-down arrow in a field to bring up a list of
possible input values for that field
Typing a letter will bring up the next selection on the list that
begins with that letter
The Tab key will take you to the next field on a form
In tables, Aspen Plus always adds a single row below
the last entry
(17/39)
Help
Help Topics
Select Help Topics from the Help menu to launch online help:
Contents: Browse through the documentation, including User
Guides and Reference Manuals
Index: Search for help on a specific topic using the index entries
Search: Search for a help on a topic that includes any word or
words
Whats This? Help
Click the Whats This? toolbar button and then click any area
to get help for that item
F1 Help
With the cursor in the desired field, press the <F1> function key
to bring up help for field and/or sheet
(18/39)
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
Basic Input
(19/39)
Colors and shapes are used to describe the current
status of input and results:
Status Indicators
Symbol Status
Input for the form is incomplete
Input for the form is complete
No input for the form has been entered. It is optional.
Results for the form exist
Results for the form exist, but there were calculation errors.
Results for the form exist, but there were calculationwarnings.
Results for the form exist, but input has changed since the
results were generated.
(20/39)
Cumene Flowsheet Definition
RStoic
Model
Heater
Model
REACTOR
FEED
RECYCLE
REAC-OUT
COOL
COOL-OUT
Flash2
Model
SEP
PRODUCT
Which Aspen Plus block would you use for each unit?
(21/39)
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 (i.e., vapor-liquid or vapor-liquid-liquid)
Ambient pressure
Stream report options are located on the Setup Report
Options Stream sheet
Setup
(22/39)
Setup Specification Form
(23/39)
Flowsheet
Standard Aspen Plus flowsheet run. Flowsheet runs can contain property estimation,
assay data analysis, and/or property analysis calculations
Assay Data
Analysis
A standalone Assay Data Analysis and pseudocomponent generation run.
Use Assay Data Analysis to analyze assay data when you do not want to perform a
flowsheet simulation in the same run
Data
Regression
A standalone Data Regression run. Use Data Regression to fit physical property
model parameters required by Aspen Plus to measure pure component, VLE, LLE, and
other mixture data. Data Regression can contain property estimation and property
analysis calculations. Aspen Plus cannot perform data regression in a flowsheet run
Properties
Plus
Properties Plus setup run. Use Properties Plus to prepare a property package for use
with Aspen Custom Modeler or Aspen Pinch, with third-party commercial engineering
programs, or with your company's in-house programs. You must be licensed to use
Properties Plus
Property
Analysis
A standalone Property Analysis run. Use Property Analysis to generate property
tables, PT-envelopes, residue curve maps, and other property reports when you do not
want to perform a flowsheet simulation in the same run. Property Analysis can contain
property estimation and assay data analysis calculat ions
Property
Estimation
Standalone Property Constant Estimation run. Use Property Estimation to estimate
property parameters when you do not want to perform a flowsheet simulation in the
same run
Setup Run Type
(24/39)
Units in Aspen Plus can be defined at three different
levels:
Global Level (Input Data and Output Results fields on the
Setup Specifications Global sheet)
Object level (Units field in the tip of any input form of an object
such as a block or stream)
Field level
Users can create their own units sets using the Setup
Units-Sets Object Manager. Units can be copied from an
existing set and then modified.
Setup Units
(25/39)
Use the Components Specifications form to specify all the
components required for the simulation
If available, physical property parameters for each component are
retrieved from databanks
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
Components
(26/39)
Components
(27/39)
Use the Properties Specifications form to specify the physical
property methods to be used in the simulation
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
Selecting a Process Type will narrow the number of methods
available
Properties
Liquid Mole Fraction METHANOL
0.0 0.2 0.4 0.6 0.8 1.0
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0.0
0.2
0.4
0.6
0.8
1.0
0.0 0.2 0.4 0.6 0.8 1.0
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0.0
0.2
0.4
0.6
0.8
1.0
0.0 0.2 0.4 0.6 0.8 1.0
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0.0
0.2
0.4
0.6
0.8
1.0
Raoults Law RK-Soave
NRTL
(28/39)
Properties
(29/39)
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
(30/39)
Streams Input Form
(31/39)
Each Block Input or Block Setup form specifies operating
conditions and equipment specifications for the unit
operation model
Some unit operation models require additional
specification forms
All unit operation models have optional information forms
(e.g., Block Options form)
Blocks
(32/39)
Blocks Form
(33/39)
Select Control Panel from the View menu or press the
Next button to be prompted
Execute the simulation when all required forms are complete. If
you are unsure, use the Next button to take you to any
incomplete forms
Starting the Run
(34/39)
The Control Panel consists of a:
Message window showing the progress of the simulation by displaying
the most recent messages from the calculations
Status area showing the hierarchy and order of simulation blocks and
convergence loops executed
Toolbar that you can use to control the simulation
Control Panel
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
(35/39)
History file or Control Panel Messages
Contains any generated errors or warnings (Select History or Control
Panel on the View menu to display the History file or the Control Panel)
Stream Results
Contains stream conditions and compositions (For all streams, click
Results Summary/Streams; for individual streams, click the stream
name in the Streams folder, then select the Results form)
Block Results
Contains calculated block operating conditions (In the Blocks folder,
click the block, then select the Result form)
Reviewing Results
(36/39)
Cumene Production Conditions
(37/39)
Objective : Add the process and feed stream conditions
to a flowsheet
Exercise) Benzene Workshop
(38/39)
Results
What is the heat duty of the COOLER block? ___________
What is the temperature in the FL2 block? ___________
Exercise) Benzene Workshop
(39/39)
(Exercise) Benzene Workshop Results
FEED COOL VAP1 LIQ1 VAP2 LIQ2
Temperature, F 1000 200 100 100 99.8 99.8
Pressure, psi 550 550 500 500 14.7 14.7
Vapor Frac 1 0.869 1 0 1 0
Mole Flow, lbmol/hr 600 600 501.724 98.276 2.762 95.514
Mass Flow, lb/hr 10221.99 10221.99 2628.668 7593.324 71.786 7521.538
Volume Flow, cuft/hr 17271.52 6905.633 6098.248 143.354 1123.627 140.415
Enthalpy, MMBtu/hr 7.361 0.17 -2.776 2.015 -0.023 2.037
Mole Flow, lbmol/hr
HYDROGEN 405 405 404.239 0.761 0.754 0.007
METHANE 95 95 93.477 1.523 1.398 0.125
BENZENE 95 95 3.935 91.065 0.6 90.464
TOLUENE 5 5 0.073 4.927 0.01 4.917
COOL heat duty -7.19 MMBtu/hr
FL2 outlet temperature 99.83F
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(RadFrac Models)
TA : Ikhyun Kim
(2/28)
Basic Distillation
The feed containing the components to be separated
enters around the middle of the column.
The feed can be in any state from a cold liquid to a
superheated vapor.
Feed
(3/28)
Basic Distillation
Liquid and vapor are in countercurrent contact
throughout the column as the liquid flows down and
the vapor flows up the column.
At each distillation stage some of the vapor moving
up the column is condensed and this in turn evaporates
some of the liquid moving down the column.
If there are two components in the feed, then a greater
amount of the less volatile component will condense at
each stage and a greater amount of the more volatile
component will evaporate.
Feed
distillation
stage
(4/28)
Basic Distillation
The rectifying section is the name given to the stages
above the feed point, where the concentration of the more
volatile component increases in both the liquid and the
vapor.
Feed
distillation
stage
(5/28)
Basic Distillation
The stripping section is the name given to the stages
below the feed point, where the concentration of the more
volatile component decreases in both the liquid and the
vapor.
Feed
distillation
stage
(6/28)
Basic Distillation
The overhead vapor containing the most volatile
components from the feed, moves from the top of the
column to the condenser.
In this heat exchanger, cooling water is used to condense
the vapor to a liquid.
Feed
distillation
stage
condenser
cooling water
overhead
vapor
(7/28)
Basic Distillation
Feed
distillation
stage
condenser
cooling water
overhead
vapor
The liquid from the condenser is split into two parts: (a)
The reflux is fed back to the column where it moves
down the column in countercurrent flow with the vapor
flowing up to the column.
(b) The overhead product contains liquid with a
composition specified in the design of the column.
The ratio of the reflux flowrate to the overhead product
flowrate is called the reflux ratio and is an important
parameter in the design and operation of any distillation
column.
reflux
overhead product
(8/28)
Basic Distillation
Feed
distillation
stage
condenser
cooling water
overhead
vapor
reflux
overhead product
The bottom liquid, containing the least volatile
components in the feed, flows from the base of the
column to the reboiler.
In this heat exchanger steam is used to vaporize some of
the liquid which flows back to the column in
countercurrent flow with the liquid moving down the
column.
The amount of heat fed to the reboiler determines the
vapor flow up to the column.
reboiler steam
bottom
liquid
(9/28)
Basic Distillation
Feed
distillation
stage
condenser
cooling water
overhead
vapor
reflux
overhead product
reboiler steam
bottom
liquid
The bottom product, has a specified composition, fixed
during the design of the column and is the second product
stream from a distillation column.
This is the end of the section naming the parts of a
distillation column.
bottoms product
(10/28)
Vapor-Liquid or Vapor-Liquid-Liquid phase simulation of:
Ordinary distillation
Absorption, reboiledabsorption
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: Rigorous Multistage Separation
(11/28)
RadFrac Flowsheet Connectivity
Vapor Distillate
Top-Stage or
1
Condenser Heat Duty Heat (optional)
Liquid Distillate
Water Distillate (optional)
Feeds
Reflux
Products (optional)
Heat (optional)
Pumparound
Decanters
Heat (optional)
Product Heat (optional)
Return
Boil-up
Bottom Stage or
Nstage
Reboiler Heat Duty
Heat (optional)
Bottoms
(12/28)
Column Superstructure
(13/28)
RadFrac Flowsheet Connectivity
Component Mass Fraction
EB 0.5843
STYRENE 0.4150
TAR 0.0007
(model tar as n-heptadecane)
COLUMN
FEED
ETHBZ-PD
STYR-PD
Flowrate 27550 lb/hr
Temperature 110 F
Pressure 760 torr
Use NRTL for properites
Number of Stages 53+
Condenser + reboiler
Feed Tray 25
Reflux Ratio 6
Distillate Rate 16700 lb/hr
Condenser Pressure 45 torr
Top Tray Pressure 50 torr
Bottom Pressure 105 torr
Subcooled reflux 45 F
(14/28)
Example: EB-Styrene Column: Flowsheet
(15/28)
Example: EB-Styrene Column: Setup
(16/28)
Example: EB-Styrene Column: Component
(17/28)
Example: EB-Styrene Column: Property(1)
(18/28)
Example: EB-Styrene Column: Property(2)
(19/28)
Example: EB-Styrene Column: Stream
(20/28)
Example: EB-Styrene Column: Block(1)
(21/28)
(22/28)
(23/28)
(24/28)
Use Plot Wizard to examine column profiles
Example: EB-Styrene Column
(25/28)
Model column as a stack of equilibrium stages
(theoretical plates)
Key Assumptions
Perfect mixing
Thermodynamic Equilibrium
Violation of assumptions handled by tray efficiency
Equilibrium Stage Approach
Feed
Liquid Vapor Product
Vapor Liquid Product
Heat input
(26/28)
You must specify a convention when defining a feed
Feed Convention
Decanter
Above-stage
(default)
On-stage Decanter*
Vapor
Liquid
Feed
Feed
Feed
n-1
n
n-1
n
n-1
n
n-1
* Decanter convention is valid only for vapor-liquid-liquid separation.
(27/28)
Above-Stage feed convention is the default.
Using the Above-Stage convention, a vapor feed can be
introduced to the bottom stage by specifying
Stage = N+1
Use the On-Stage convention when you know the feed is
one phase
Saves flash calculations
Avoids flash problems with supercritical systems
Use the Decanter feed convention to introduce a feed
directly into the decanter in a vapor/liquid/liquid
application.
Choosing Feed Convention
(28/28)
Column Configuration:
Number of stages (specified on RadFrac Setup Congifuration sheet)
Condenser and Reboiler types (specified on RadFrac Setup
Configuration sheet)
Locations of Feed and Product Streams (specified on RadFrac Setup
Streams sheet)
Two of the following operating specifications (specified on RadFrac
Setup Configuration sheet):
Distillate or Bottoms rate
Distillate to feed ratio or Bottoms to feed ratio
Reflux or Boilup rate or Boilup ratio
Condenser or Reboiler duty
Column pressure profile (specified on RadFrac Setup Pressure
sheet)
Basic Column Specification
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(Reactor Models)
TA : Ikhyun Kim
(2/27)
Reactor Models
Reactor Reactor
[ Balance Based ]
Yield Shift Reactor
Conversion Reactor
[ Balance Based ]
Yield Shift Reactor
Conversion Reactor
[ Equilibrium Based ]
Equilibrium Reactor
Gibbs Reactor
[ Equilibrium Based ]
Equilibrium Reactor
Gibbs Reactor
[ Kinetics Based ]
PFR
CSTR
[ Kinetics Based ]
PFR
CSTR
(3/27)
Yield Shift Reactor
Requires a mass balance only, not an atom balance
No reaction stoichiometry required
Is used to simulate reactors in which inlets to the reactor are not
completely known but outlets are known
Conversion Reactor
Performs mass balance calculations based on reaction
stoichiometry(or conversion) and flashes the outlet stream
Used when reactions kinetics are unknown or unimportant
Balanced Based Reactors
(4/27)
Equilibrium Reactor
Computes combined chemical and phase equilibrium by solving
reaction equilibrium equations
Useful when there are many components, a few known
reactions, and when relatively few components take part in the
reactions
Gibbs Reactor
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
Do not require reactions stoichiometry
Equilibrium Based Reactors
(5/27)
CSTR
Use when reaction kinetics are known and when the reactor
contents have same properties as outlet stream
Can model equilibrium reactions simultaneously with rate-based
reactions
PFR
Handles only rate-based reactions
A cooling stream is allowed
You must provide reactor length and diameter
Kinetics Based Reactors
(6/27)
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
(7/27)
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
(8/27)
Power Law Reaction ID (1)
Reaction
Rate
Kinetic
Factor
i
[
[Component
i
]
Exponent
i
=
The general Power Law kinetic reaction rate is:
[Component
i
] : concentration of component i
Exponent
i
: kinetic exponent of component i
Within a Reaction ID you need to specify:
Stoichiometry sheet: stoichiometric coefficient and kinetic e
xponent for each component i
Kinetic sheet: kinetic factor data
(9/27)
For a reversible kinetic reaction, both the forward and
reverse reactions have to be specified separately
Example:
D C B A
k
k
2 3 2
2
1
+

+
D C B A
k
2 3 2
1
+ +
B A D C
k
3 2 2
2
+ +
k1 : Kinetic factor for forward reaction
k2 : Kinetic factor for reverse reaction
Forward
reaction
Reverse
reaction
Assuming 2
nd
order in A
Assuming 1
nd
order in C and D
(overall 2
nd
order)
(10/27)
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:
Forward reaction exponents: A: B: C: D:
Reverse reaction exponents: A: B: C: D:
Kinetic exponents show how the concentration of each
component affects the rate of reaction
Typically obtained from experimental data
(11/27)
Coefficients
Forward reaction: A: -2 B: -3 C: 1 D: 2
Reverse reaction: A: 2 B: 3 C: -1 D: -2
Exponents
Forward reaction: A: 2 B: 0 C: 0 D: 0
Reverse reaction: A: 0 B: 0 C: 1 D: 1
Forward reaction
Reverse reaction
(12/27)
If reference temperature, T
0
, is specified, Kinetic Factor
is expressed as:
Kinetic
Factor
=
|
|
.
|
\
|
(

|
|
.
|
\
|
0 0
1 1
R
E
exp
T T T
T
k
n
k : Pre-exponential factor
n : Temperature exponent
E : Activation energy
T
0
: Reference temperature
Kinetic
Factor
=
|
.
|
\
|
RT
E
exp
n
kT
(13/27)
(14/27)
Heat of reaction need not be provided for reactions
Heat of reaction are typically calculated as the difference
between inlet and outlet enthalpies for the reactor
If you have a heat of reaction value that does not match the
value calculated by simulator, you can adjust the heats of
formation of one or more components to make the heat of
reaction match
Heat of reaction can also be calculated or specified at a
reference temperature and pressure in an Conversion
Reactor
Heat of Reaction
(15/27)
Reactor Workshop (1)
Objective: Compare the use of different reactor types to
model a reaction
Use the NRTL-HOC
property method
Temp = 70C
Pres = 1 atm
Feed:
Water: 8.892 kmol/hr
Ethanol: 186.59 kmol/hr
Acetic Acid: 192.6 kmol/hr
Length = 2 m
Diameter = 0.3 m
Volume = 0.14 m
3
70% conversion
of ethanol
RSTOIC
F-STOIC
P-STOIC
RGIBBS
F-GIBBS P-GIBBS
RPLUG
F-PLUG P-PLUG
DUPL
FEED
F-CSTR
RCSTR
P-CSTR
(16/27)
Reactor Conditions: Temperature = 70, Pressure = 1 atm
Stoichiometry: Ethanol + Acetic Acid Ethyl Acetate + Water
Kinetic Parameters:
Reactors are first order with respect to each of the reactants in the reaction
(second order overall)
Forward Reaction: k=1.9X10
8
, E=5.95X10
7
J/kmol
Reverse Reaction: k=5.0X10
7
, E=5.95X10
7
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
(17/27)
Results
RStoic RGibbs RPlug RCSTR
Amount of Ethyl Acetate
produced (kmol/hr)
Mass fraction Ethyl
Acetate in product stream
Heat duty (kcal/hr)
(18/27)
Equilibrium Reactors
REquil
RGibbs
Do not take reaction kinetics into account
Solve similar problems, but problem specifications are
different
Individual reactions can be at a restricted equilibrium
using a temperature approach to equilibrium or molar
extent of reaction
Equilibrium Based Reactors
(19/27)
Computes combined chemical and phase equilibrium by
solving reaction equilibrium equations
Useful when there are many components, a few known
reactions, and when relatively few components take part
in the reactions
REquil : Equilibrium Reactor
(20/27)
Specified on the REquil Input Specification sheet the
Reactor Conditions :
Specify two of
Temperature
Pressure
Vapor Fraction
Duty
Valid phases
Vapor-Liquid
Vapor-Only
Liquid-Only
Solid-Only
NOT Vapor-Liquid-Liquid
REquil : Specifications
(21/27)
Calculates equilibrium constants from Gibbs energy
Can restrict equilibrium by specifying one of
Molar extent of the reaction
A temperature approach to chemical equilibrium
Temperature approach is the number of degrees above
the reactor temperature at which chemical equilibrium is
determined,
T
equil
= T
R
+ T
By default REquil assumes that reactions will reach
equilibrium. (Temperature approach = 0)
REquili : Equilibrium
(22/27)
Handles simultaneous phase and chemical equilibrium
by minimizing the Gibbs free energy with phase splitting
Does not require reactions stoichiometry
RGibbs : Equilibrium Reactor
(23/27)
Specified on the Setup Specifications sheet the :
Reactor Conditions
Pressure and either Duty or Temperature
Calculations options for phase, chemical, and restricted chemical
equilibrium
Maximum number of fluid phases to consider in the equilibrium
calculations
RGibbs : Specifications (1)
(24/27)
RGibbs : Specifications (2)
(25/27)
Tries to distribute all species among the specified
solution phases by default
Use Setup Products Sheet to assign different sets of
species to each solution phase
You can assign different thermodynamic property
methods to each phase
RGibbs : Phase Equilibrium Only
(26/27)
By default, all components entered on the Components Specification
Selection sheet are possible fluid phase or solid products
You can limit the number of possible products by using the Setup
Products sheet
Tries to distribute all species among the specified solution phases
by default
Use Setup Products sheet to assign different sets of species to each
solution phase
You can assign different thermodynamic property methods to each
phase
RGibbs : Phase & Chemical Equilibrium
(27/27)
Rgibbs : Setup Product sheet
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(Logical Operation Tools)
TA : Ikhyun Kim
(2/41)
Use a sensitivity analysis to study relationships between
process variables
Introduce the use of design specifications to meet
process design requirements
Introduce usage of Microsoft Excel and Fortran
Calculator blocks
Lesson Objectives
(3/41)
Allows user to study the effect of changes in input variables on
process outputs
Changes made to a flowsheet input quantity in a sensitivity block do
not affect the simulation; the sensitivity study is run independently of
the base case simulation
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
Sensitivity Analysis
(4/41)
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
Uses of Sensitivity Analysis
(5/41)
Sensitivity Analysis Example
Determine the effect of cooler outlet temperature on the
purity of the product stream
What is the manipulated (varied) variable?
What is the measured (sampled) variable?
Filename: CUMENE-S.BKP
COOL outlet temperature
Purity (mole fraction) of cumene in PRODUCT stream
REACTOR
FEED
RECYCLE
REAC-OUT
COOL
COOL-OUT
SEP
PRODUCT
(6/41)
1. Specify measured (sampled) variable(s)
These are quantities calculated during the simulation to be used in
step 4 (Define sheet)
2. Specify manipulated (varied) variable(s)
These are the flowsheet variables to be varied (Vary sheet)
3. 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
4. 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
Steps for Using Sensitivity Analysis
(7/41)
Use the Cases option to set up a case study with any
number of manipulated variables
Use the Cases sheet to enter the input data for each
case
This makes it much easier to run multiple sets of data
through a single model
Case Studies
(8/41)
Specifying Cases
(9/41)
1. Select the column containing the X-axis variable and then
select X-Axis Variable from the Plot menu
2. Select the column containing the Y-axis variable and then
select Y-Axis Variable from the Plot menu
3. (Optional) Select the column containing the parametric
variable and then select Parametric Variable from the Plot
menu
4. Select Display Plot from the Plot menu
Note: To select a column, click the heading of the column
with the left mouse button
Plotting
(10/41)
Sensitivity Analysis Results
What is happening below 70F and above 300F?
(11/41)
1. Only quantities that have been input to the flowsheet
should be varied or manipulated
2. Multiple inputs can be varied
3. The simulation is run for every combination of
manipulated (varied) variables unless using Cases
4. Check the Cases box to specify the variable values for
a list of individual cases
Notes
(12/41)
Objective: Use a sensitivity analysis to study the
effect of the recycle flowrate on the reactor duty
Part A: Starting with the cyclohexane flowsheet
(CYCLOHEX.BKP), plot the variation of REACT duty as
the recycle split fraction in LFLOW is varied from 0.1 to
0.4
Part B: In addition to the split fraction (Part A), 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 (Parts A and B) should be set
up within the same sensitivity analysis block
Sensitivity Analysis Workshop
(13/41)
Cyclohexane Production Flowsheet
Use the RK-SOAVE property method
P =25 bar
T =50C
Molefrac H
2
=0.975
N
2
=0.005
CH
4
=0.02
Total flow =330 kmol/hr
T =40C
P =1 bar
Benzene flow =100 kmol/hr
T =150C
P =23 bar T =200C
Pdrop =1 bar
Benzene conv =0.998
T =50C
Pdrop =0.5 bar
92% flow to stream H2RCY
30% flow to stream CHRCY
Specify cyclohexane mole recovery in
PRODUCT stream equal to 0.9999 by varying
Bottoms rate from 97 to 101 kmol/hr
REACT
FEED-MIX
H2IN
BZIN
H2RCY
CHRCY
RXIN
RXOUT
HP-SEP
VAP
Bottoms rate =99 kmol/hr
Theoretical Stages =12
Reflux ratio =1.2
Partial Condenser with
vapor distillate only
Column Pressure =15 bar
Feed stage =8
COLUMN
COLFD
LTENDS
PRODUCT
VFLOW
PURGE
LFLOW
LIQ
(14/41)
Similar to a feedback controller
Allows user to set the value of a calculated flowsheet quantity
to a particular value
Objective is achieved by manipulating a specified input
variable
Located under Data Browser | Flowsheeting Options | Design
Specs
Design specifications change the base case, and so results
are shown in the core simulation results
Design Specifications (1)
(15/41)
Design Specifications (2)
Can be graphically
represented on the
flowsheet by selecting
Display Design-Spec,
Transfer and Calculator
connections under Tools |
Options | Flowsheet tab.
(16/41)
Design Specification Example
Determine the cooler outlet temperature to achieve a cumene
product purity of 98 mole percent:
What is the manipulated (varied) variable?
What is the measured (sampled) variable?
What is the specification (target) to be achieved?
Filename: CUMENE-D.BKP
COOL outlet temperature
Mole fraction of cumene in PRODUCT stream
Mole fraction of cumene in PRODUCT stream = 0.98
REACTOR
FEED
RECYCLE
REAC-OUT
COOL
COOL-OUT
SEP
PRODUCT
(17/41)
1. Identify measured (sampled) variables
These are flowsheet quantities, usually calculated, to be included
in the objective function (Define sheet)
2. Specify objective function (Spec) and goal (Target)
This is the equation that the specification attempts to satisfy
(Spec sheet)
3. Set tolerance for objective function
The specification is converged when the objective function
equation is satisfied to within this tolerance (Spec sheet)
4. 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 (1)
(18/41)
5. 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
Steps for Using Design Specifications (2)
(19/41)
1. Only quantities that have been input to the flowsheet should
be manipulated
2. The calculations performed by a design specification are
iterative; providing a good estimate for the manipulated
variable will help the design specification converge in fewer
iterations; this is especially important for large flowsheets
with several interrelated design specifications
3. The results of a design specification can be found under
Results Summary | Convergence or Convergence |
Convergence and by choosing the Results form in the
appropriate solver block; alternatively, the final values of the
manipulated and/or sampled variables can be viewed directly
on the appropriate Stream or Block Results forms
Notes (1)
(20/41)
4. If a design-spec does not converge:
i. Check to see that the manipulated variable is not at its lower or
upper bound
ii. Verify that a solution exists within the bounds specified for the
manipulated variable, perhaps by performing a sensitivity analysis
iii. Ensure that the manipulated variable does indeed affect the value of
the sampled variables
iv. Provide a better estimate for the value of the manipulated variable
v. Narrow the bounds of the manipulated variable or loosening the
tolerance on the objective function to help convergence
vi. Make sure that the objective function does not have a flat region
within the range of the manipulated variable
vii. Change the characteristics of the convergence block associated with
the design-spec (step size, number iterations, algorithm, etc.)
Notes (2)
(21/41)
Design Specification Workshop
Objective: Use a design specification in the
cyclohexane flowsheet to fix the heat load on the reactor
by varying the recycle flowrate
The cyclohexane production flowsheet (CYCLOHEX.BKP) is a
model of an existing plant; the cooling system around the
reactor can handle a maximum operating load of 4.7 Gcal/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
(22/41)
Cyclohexane Production Flowsheet
Use the RK-SOAVE property method
P =25 bar
T =50C
Molefrac H
2
=0.975
N
2
=0.005
CH
4
=0.02
Total flow =330 kmol/hr
T =40C
P =1 bar
Benzene flow =100 kmol/hr
T =150C
P =23 bar T =200C
Pdrop =1 bar
Benzene conv =0.998
T =50C
Pdrop =0.5 bar
92% flow to stream H2RCY
30% flow to stream CHRCY
Specify cyclohexane mole recovery in
PRODUCT stream equal to 0.9999 by varying
Bottoms rate from 97 to 101 kmol/hr
REACT
FEED-MIX
H2IN
BZIN
H2RCY
CHRCY
RXIN
RXOUT
HP-SEP
VAP
Bottoms rate =99 kmol/hr
Reflux ratio =1.2
Partial Condenser with
vapor distillate only
Column Pressure =15 bar
Feed stage =8
COLUMN
COLFD
LTENDS
PRODUCT
VFLOW
PURGE
LFLOW
LIQ
(23/41)
Allows the user to write equations in a Microsoft Excel
spreadsheet or in Fortran syntax to be executed by Aspen
Plus
Located under Data Browser | Flowsheeting Options |
Calculator
Results can be viewed by looking at the Results form in the
folder for the Calculator block
Also, since Calculator blocks change the base case, the core
simulation results reflect the influence of the Calculator block
Calculator Blocks (1)
(24/41)
Calculator Blocks (2)
Can be graphically
represented on the
flowsheet by selecting
Display Design-Spec,
Transfer and Calculator
connections under Tools |
Options | Flowsheet tab.
(25/41)
Feed-forward control (setting flowsheet inputs based on upstream
calculated values)
Express a function in terms of flowsheet variables to calculate profit,
for example
Call external subroutines
Transfer variables between flowsheet objects and/or external files
Write to an external file, Control Panel, etc.
Create custom input/output summary forms
Uses of Calculator Blocks
(26/41)
Calculator Block Example (1)
Use a Calculator to set the pressure drop across the
COOL block:
Pressure drop across heater is proportional to square of
volumetric flow into heater
Calculator Block
DELTA-P =-10
-9
* V
2
CUMENE-FORTRAN.BKP
CUMENE-EXCEL.BKP
DELTA-P
REACTOR
FEED
RECYCLE
REAC-OUT
COOL
COOL-OUT
SEP
PRODUCT
V
(27/41)
Calculator Block Example (2)
Which flowsheet variables must be accessed?
When should the Calculator block be executed?
Which variables are imported and which are exported?
Volumetric flow of stream REAC-OUT
This can be accessed in two different ways:
1. Mass flow and mass density of stream REAC-OUT
2. A prop-set containing volumetric flow of a mixture
Pressure drop across block COOL
Before block COOL
Volumetric flow is imported
Pressure drop is exported
(28/41)
1. Access flowsheet variables to be used within Calculator
All flowsheet quantities that must be either read from or written to,
must be identified (Define sheet)
2. Write Fortran or Excel
Fortran includes both executable Fortran (Calculate sheet) and non-
executable (COMMON, EQUIVALENCE, etc.) Fortran (click the
Fortran Declarations button) and to achieve desired result
Microsoft Excel spreadsheet presents all the capabilities of the
running version of Excel (click Open Excel Spreadsheet button)
3. Specify location of Calculator block in execution sequence
Specify directly (Sequence sheet), or
Specify with import and export variables
Steps for Using Calculator Blocks
(29/41)
Simple Fortran can be translated by Aspen Plus and
does not need to be compiled
A Fortran compiler must be present on the machine
where the Aspen Plus engine is running to compile
more complex Fortran code
Standard Fortran syntax should be used
Fortran
F VFLOW=FLOW/DENS
F DP=-1E-9*VFLOW**2
Note: F in Column 1 not required when entering code on Calculate sheet
Column 1
Column 7
(30/41)
Aspen Plus will interpret inline Fortran if it is possible
The following Fortran can be interpreted:
Arithmetic expressions and assignment statements
IF statements
GOTO statements, except assigned GOTO
WRITE statements that do not have unformatted text in them
FORMAT statements
CONTINUE statements
DO loops
Calls to some built-in Fortran functions
REAL or INTEGER statements*
DOUBLE PRECISION statements*
DIMENSION statements*
Fortran Interpreter
* Enter on the
Declaration sheet
(31/41)
Built-In Fortran Functions
Calls to some built-in Fortran functions:
DABS DERF DMIN1 IDINT
DACOS DEXP DMOD MAX0
DASIN DFLOAT DSIN MIN0
DATAN DGAMMA DSINH MOD
DATAN2 DLGAMA DSQRT
DCOS DLOG DTAN
DCOSH DLOG10 DTANH
DCOTAN DMAX1IABS
You also can use the equivalent single precision or
generic function names; but, Aspen Plus always
performs double-precision calculations
(32/41)
Statements Requiring compilation
The following statements require compilation:
CALL LOGICAL
CHARACTER PARAMETER
COMMON PRINT
COMPLEX RETURN
DATA READ
ENTRY TOP
EQUIVALENCE SUBROUTINE
IMPLICIT
(33/41)
1. The rules for writing In-Line Fortran are as follows:
a. The Fortran code must begin in column seven or beyond
b. Comment lines must have the letter C or a ; in the first column
c. Column two must be blank
d. No entry beyond column 72
2. Variable names should not begin with lZor ZZ
3. When using the Fortran WRITE statement, you can
use the predefined unit number NTERM to write to the
Control Panel; for example:
wr i t e( NTERM, 10) f l ow
10 f or mat ( Feed f l owr at e = , G12. 5)
Fortran Notes
(34/41)
The Microsoft Excel workbook is embedded into the
simulation for each Calculator block
When saving as a backup (.bkp file), a .apmbd file is created.
This file needs to be in the working directory
Full functionality of Excel is available including VBA and
Macros
Cells that contain:
Import variables have a green border
Export variables have a blue border
Tear variables have an orange border
Incomplete variables have a red border
Using Microsoft Excel (1)
(35/41)
Item Use to
Connect Cell
Combo box
Attach a Define variable to the current cell of the
Microsoft Excel spreadsheet
Define button Create a new Define variable or edit an existing one
Unlink button Remove/break the link between a cell and a Define
variable, without deleting the Define variable
Delete button Remove link between a cell and a Define variable
and delete the associated Define variable
Refresh button Refresh the list of Define variables in the Connect
Cell Combo box
Changed
button
Cause the Calculator to be re-executed the next time
you run the simulation
(36/41)
Import Variables
Export Variable
=(-1e
-9
)*C4^2
=FLOW/DENS
Using the Aspen Plus toolbar in Microsoft Excel, set up
the Worksheet as shown below:
(37/41)
1. Only quantities that have been input to the flowsheet
should be overwritten
2. On the Calculator Input Sequence sheet, the preferred
way to specify where the Calculator block should be
executed is to list the imported and exported variables
3. In addition to the Calculator Results form, you can also
increase the Calculator defined variables Diagnostics
message level in Control Panel or History file through
the Diagnostics button on the Sequence sheet; this will
print the value of all input and result variables in the
Control Panel
Notes
(38/41)
Calculator blocks in the Process
Flowsheet Window
Calculator blocks (and Design Spec/Transfer blocks) can now be
placed on the PFD using icons on the Manipulators tab of the
Model Library
1. Dashed connection lines will indicate the unit operation models affected
by these blocks
2. Their display can be toggled on/off from the Tools | Options | Flowsheet
tab
(39/41)
Increasing Diagnostics
Cal cul at or Bl ock F- 1
VALUES OF ACCESSED VARI ABLES
VARI ABLE VALUE
======== =====
DP - 2. 032782930000
FLOW 5428. 501858128
DENS 0. 1204020367004
RETURNED VALUES OF VARI ABLES
VARI ABLE VALUE
======== =====
DP - 2. 032790410000
Increase Calculator defined variables
Diagnostics message level in Control
Panel or History file to 8.
In the Control Panel
or History File
(40/41)
Calculator Workshop (1)
Objective: Use a Calculator block to maintain the
methane:water ratio in the feed to a reactor
CH
4
+ H
2
O 3 H
2
+ CO
Methane Water Hydrogen Carbon Monoxide
T =150F
P =900 psia
T =70F
P =15 psia
T =1100F
P =850 psia
T =1450F
PDrop =20 psi
CH
4
conversion =0.995
Use the Peng-Robinson Property Method
MIX
CH4
H2O
RXIN
REFORMER
RXOUT
(41/41)
In a methane reformer, hydrogen gas is produced by
reacting methane with water, generating carbon
monoxide as a by-product
The feed to the reformer consists of pure methane and
water streams; these are mixed and heated prior to
being fed to the reformer; the conversion of methane is
99.5%, and the molar ratio of methane to water in the
feed is 1:4
Set up a Sensitivity block and plot a graph showing the
variation of reactor duty as the methane flowrate in the
feed is varied from 100 to 500 lbmol/hr
Note: Use a Calculator block so that the methane:water
ratio in the feed is maintained constant for each
Sensitivity case
Calculator Workshop (2)
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(Flowsheet Convergence)
TA : Ikhyun Kim
(2/13)
Flowsheet Convergence
To evaluate flowsheet convergence, determine the:
Calculation sequence
Tear stream
Number Iterations to solution
Pattern of err/tol value
Convergence method used
Everything you need to know in evaluating the
convergence status is written to the Control Panel
(3/13)
Convergence Blocks
Every design specification and tear stream has an
associated convergence block
Convergence blocks determine how guesses for a tear
stream or design specification manipulated variable are
updated from iteration to iteration
Aspen Plus-defined convergence block names begin
with the character $
User convergence blocks can be specified under Data |
Convergence | Convergence...
User defined convergence block names must not begin with the
character $
(4/13)
Flowsheet Sequence
To determine the flowsheet sequence calculated by
Aspen Plus, look under the Flowsheet Analysis section
in the Control Panel or on the left pane of the Control
Panel window under Calculation Sequence
User-determined sequences can be specified on the
Convergence Sequence form
User-specified sequences can be either full or partial
(5/13)
What a Tear Stream?
A tear stream is one for which Aspen Plus makes an
initial guess, and iteratively updates the guess until two
consecutive guesses are within a specified tolerance
Tear streams are related to, but not the same as,
recycle streams
To determine the tear streams chosen by Aspen Plus,
look under the Flowsheet Analysis section in the
Control Panel
User-determined tear streams can be specified on the
Convergence Tear form
(6/13)
Tear Streams (1)
Which are the recycle streams?
Which are the possible tear streams?
Which is the best choice for the tear stream?
6 & 7
6 & 7; 2 & 6; 4 & 7; 3
The best tear stream choice is stream 3; if this stream is used,
you only need to converge on one tear stream instead of two
(7/13)
Tear Streams (2)
Providing estimates for tear streams can facilitate or
speed up flowsheet convergence (highly recommended,
otherwise the default is zero)
If you enter information for a stream that is in a loop,
Aspen Plus will automatically try to choose that stream
to be a tear stream
If you enter initial estimates for an internal process stream,
Aspen Plus will preferentially choose that stream (if it can) over
other possible tear streams with no initial estimates
(8/13)
Reconciling Streams
Simulation results for a stream can be copied onto its
input form
Select a stream on the flowsheet, click the right mouse
button and select Reconcile from the list to copy
stream results to the input form
Two state variables must be selected for the stream flash
calculation
Component flows, or component fractions and total flow can be
copied
Mole, mass, or standard liquid volume basis can be selected
(9/13)
Convergence Block Algorithms
Aspen Plus uses different convergence block algorithms
for different functions:
To converge tear streams:
WEGSTEIN
DIRECT
BROYDEN
NEWTON
To converge design specs
and tear streams:
BROYDEN
NEWTON
To converge design specs:
SECANT
BROYDEN
NEWTON
For optimization:
SQP
COMPLEX
Make changes to global convergence options on the
Convergence | Conv Options | Defaults form
(10/13)
Flowsheet Convergence References
Online Help
Troubleshooting Flowsheet
Convergence
Glossary
(11/13)
Objective: Converge this flowsheet;
Note: There are several ways to converge this simulation; use
the questions on the following pages to aid in your methodology
Convergence Workshop (1)
Use NRTL-RK Property Method
Save as
CONV-R.BKP
LIQ
VAPOR
FEED-HT
FEED
BOT
DIST
BOT-COOL
GLYCOL
COLUMN
PREHEATR
PREFLASH
165F, 15 psia
100 lbmol/hr
XH
2
O =0.4
XMeOH =0.3
XEtOH =0.3 Area =65 ft
2
DP =0
Q =0
Reflux Ratio =5
Distillate to Feed Ratio =0.2
Column Pressure =1 atm
Feed Stage = 5
70F, 35 psia
50 lbmol/hr Glycol
(12/13)
Questions to ask yourself:
What messages are displayed in the control panel?
Why do some of the blocks show zero flow?
What is the Aspen Plus-generated execution sequence for the
flowsheet?
Which stream does Aspen Plus choose as a tear stream?
What are other possible tear streams?
Recommendation:
Give initial estimates for a tear stream and re-run flowsheet
Of the three possible tear streams you could choose, which do you
know the most about? (Note: If you enter information for a stream
that is in a loop, Aspen Plus will automatically choose it as the
tear stream and set up a convergence block for it)
(13/13)
Questions to ask yourself:
Has the flowsheet converged? If not, why not?
Does increasing the number of convergence iterations help?
How is the err/tol value behaving, and what is its value at the
end of the run?
What else can be tried to improve this convergence?
Recommendations
Try making changes to the convergence algorithm, for example:
Manually create a convergence block to converge the tear stream
of your choice
Or, change the Convergence parameters for the current method
Or, change the default convergence method for tear streams

Seoul National University - Process Modeling Using Aspen Plus

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