Aspen Plus Training Course- Day 1

General Introduction & Property Model Establishment

Lecturer: JK Cheng ()

Why Process Simulation?

Synthesis versus Analysis (Need Simulation!)
Improvement
Debottleneck
Retrofit
Optimization
.

We need Process model to help on both cases.

Be careful when using process model.
Process Model

Fundamental
Theory
& Assumption

Engineers
Insight &
Experience
2

Hierarchy of Process Simulation

Plant-wide
Process
Unit Operation Model
Kinetic Model (optional)
Physical Property Model
3

Why Important
for Physical Property?
The thermo-physical-chemical properties and
molecular information are always used as input data.
If those information are unavailable or inaccuracy, it
would be difficult to improve the process. (Garbage
in Garbage out)
It may also be a disaster to the plant operation.
http://www.molinstincts.com/home/movie/playwhy
video.html (video)

aspenONE Engineering Suit

What Aspen Plus Provides

Physical Property Models
Worlds largest database of pure component and phase equilibrium
data for conventional chemicals, electrolytes, solids, and polymers
Regularly updated with data from U. S. National Institute of Standards
and Technology (NIST)

Comprehensive Library of Unit Operation Models

Addresses a wide range of solid, liquid, and gas processing equipment
Extends steady-state simulation to dynamic simulation for safety and
controllability studies, sizing relief valves, and optimizing transition,
startup, and shutdown policies
Enables you build your own libraries using Aspen Custom Modeler or
programming languages

Ref: Aspen Plus Product Brochure

Agenda
Startup in Aspen Plus (Basic Input)
Property Model Building-up
Chemical Component Input
Thermodynamic Model Selection
Model Parameter Input

Basic Property Calculation

Introduction to Aspen Plus

Startup in Aspen Plus

8

Start with Aspen Plus

Aspen Plus User Interface

Aspen Plus Startup

10

Interface of Aspen Plus

Process Flowsheet Windows

Model Library (View| Model Library )

Stream

Status message

11

More Information

Help for Commands for Controlling Simulations

12

Data Browser
The Data Browser is a sheet and form viewer with a
hierarchical tree view of the available simulation
input, results, and objects that have been defined

13

Status Indicators

14

Basic Input
The minimum required inputs to run a simulation
are:

Setup
Components
Properties
Streams
Blocks

Property Analysis
Process Simulation

15

Setup Specification
Run Type

Input mode

16

Setup Run Type

Run Type

Description

Assay Data Analysis

A standalone assay data

analysis/pseudocomponents generation run

Flowsheet

A Flowsheet run (including sensitivity studies and

optimization). also include the following
calculations: Property estimation, Assay data
analysis and Property analysis

Use to

Analyze assay data when you do not want to

perform a flowsheet simulation in the same run.
Fit physical property model parameters required
A standalone data regression run. Can contain
by Aspen Plus to measured pure component,
Data Regression
property constant estimation and property analysis VLE, LLE and other mixture data. Aspen Plus
calculations.
cannot perform data regression in a Flowsheet
run.
Prepare a property package for use with Aspen
Custom Modeler, with third party commercial
Properties Plus
A Properties Plus setup run
engineering programs, or with your company's
in house programs.
You must be licensed to use Properties Plus.
Perform property analysis by generating tables
A standalone property analysis run. Can contain
of physical property values when you do not
Property Analysis
property constant estimation and assay data
want to perform a flowsheet simulation in the
analysis calculations.
same run.
Estimate property parameters when you do not
Property Estimation A standalone property constant estimation run
want to perform a flowsheet simulation in the
same run.

Perform process simulations

17

Components Specification

Input components
with Component name or Formula

18

Input components

Remark: If available, are

19

Specification
To do this

Click this button

Find components in the databanks

Define a custom component that is not in
a databank
Generate electrolyte components and
reactions from components you entered
Reorder the components you have
specified
Review databank data for components
you have specified (Retrieved physical
property parameters from databanks.)

Find
User Defined
Elec Wizard
Reorder
Review

20

Find Components

Click Find

21

Find Components (contd)

Input Component name or Formula or CAS number

22

Aspen Plus Training Course

Physical Model Estabilishment

23

How to Establish Physical

Properties

24

Property Method

25

Definition of Terms

26

Physical Property Models

27

Ideal Vs. Non-ideal Behavior

28

Phase Equilibrium Criteria

29

Equation of State Model

vs Activity Coefficient Model

30

Peng-Robinson EOS:
fugacity Calculation

The parameters should be expressible in

terms of the critical properties (Pc ad
Tc) and the acentric factor.()

31

Activity Coefficient Model:

Wilson Model

32

Activity Coefficient Model:

Non-Random Two-Liquid (NTRL)

33

How to Select Property Model

34

Reference: http://www.et.byu.edu/groups/uolab/files/aspentech/

35

Model for Common Solutions

: PR , SRK
(): BKI0
(50 atm) :
Chao-Seader
Grayson-Streed ()

{}:Wi l son
NRTL UNIQUAC
{}: UNIFAC

(C02, N2, H2)

Henry's constant

36

More Suggestions

for aqueous organics, NRTL

for alcohols, Wilson
for alcohols and phenols, Wilson
for alcohols, ketones, and ethers Wilson or
Margules (Wilson is preferred due to its improved
ability to correct for changes in temperature)
for C4-C18 hydrocarbons, Wilson
for aromatics Wilson or Margules (Wilson is
preferred due to its improved ability to correct for
changes in temperature)
When in doubt for VLE calculations, use the
Wilson equation.
37

Choice Thermodynamic Models

Used in the Process

38

Properties Setting in Aspen Plus

Select Properties

Process type(narrow the number of

methods available)

Base method: IDEAL, NRTL, UNIQAC, UNIFAC

39

Property Method Selection Assistant

Interactive help in choosing a property method

40

Assistant Wizard

Specify Component type

Chemical Systems

Is the system at high pressure?

(NO)
Two liquid phases

41

Thermodynamic Model NRTL

NRTL

Vapor EOS
Liquid gamma
Liquid enthalpy
Liquid volume

42

Modify Property Model

Check Modify Property Model

Specify New Method Name

43

How to Establish Physical

Properties

44

Pure Component Parameter (1)

Typical Antoine Equation

45

Pure Component Parameter(2)

46

Pure Component Parameter (3)

Review Databank Data

47

Pure Component Parameter (3)

Review Databank Data
Including:
Ideal gas heat of formation at 298.15 K
Ideal gas Gibbs free energy of formation at
298.15 K
Heat of vaporization at TB
Normal boiling point
Standard liquid volume at 60F

Description of each parameter

48

Pure Component Parameter (4)

Temperature-Dependent Properties

CPIGDP-1

ideal gas heat capacity

CPSDIP-1

Solid heat capacity

DNLDIP-1

Liquid density

DHVLDP-1

Heat of vaporization

PLXANT-1

Extended Antoine Equation

MULDIP

Liquid viscosity

KLDIP

Liquid thermal conductivity

SIGDIP

Liquid surface tension

UFGRP

UNIFAC functional group

49

Pure Component Parameter (5)

(PLXANT-1 , Extended Antoine Equation)
Corresponding Model

Click ? and then click where you dont know

50

Pure Component Parameter (5)

(CPIGDP-1, Ideal Gas Heat Capacity Equation)
Corresponding Model

51

Pure Component Parameter (5)

Retrieve Parameters Results

Go to Tools
Select Retrieve Parameters Results

52

Pure Component Parameter (5)

Read Parameters Results

53

Binary Interaction Parameter (1)

54

Binary Interaction Parameter (2)

Recall NRTL model

55

Binary Interaction Parameter (3)

Click NRTL and then built-in binary

parameters appear automatically if available.

56

Binary Interaction Parameter (4)

Regression information

57

Missing Parameters
Model parameters are not available in Aspen Plus
Databank, such as
Pure Component: heat capacity, vapor pressure of liquid
Binary interaction: binary parameters

The ways to access missing parameters:

Data Regression (if experiment data available)
Property Estimation (if no experiment data available)
Both methods can be carried out in Aspen Plus

58

Property Estimation

59

Data Regression

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Aspen Plus Training Course

Data Regression by Aspen Plus

61

Case 1: Water and n-Butanol

Mole fraction and liquid activity with different temperature
Temperature = 300 K
water
BuOH
Xwater
0.005
2.436877 1.000005
0.015
2.42597
1.00005
0.025
2.415056 1.000142

Temperature = 320 K
water
BuOH
Xwater
0.005
2.514448 1.000005
0.015
2.500619 1.000062
0.025
2.486835 1.000175

0.975
0.985
0.995

1.008912
1.003467
1.000419

19.43257
25.36757
34.39399

0.975
0.985
0.995

Temperature = 360 K
water
BuOH
Xwater
0.005
2.612294 1.000008
0.015
2.593973 1.000080
0.025
2.575786 1.000224

0.975
0.985
0.995

1.007858 16.635210
1.003043 21.058600
1.000366 27.509640

1.008536 18.506050
1.003315 23.894510
1.000400 31.967500

Temperature = 380 K
water
BuOH
Xwater
0.005
2.637471 1.000009
0.015
2.617535 1.000085
0.025
2.597765 1.000241

0.975
0.985
0.995

1.007552 15.726690
1.002921 19.730980
1.000350 25.500570

Temperature = 340 K
water
BuOH
Xwater
0.005
2.572070 1.000007
0.015
2.555775 1.000072
0.025
2.539572 1.000202

0.975
0.985
0.995

1.008185 17.566440
1.003174 22.450770
1.000382 29.667170

Temperature = 400 K
water
BuOH
Xwater
0.005
2.649737 1.000010
0.015
2.628558 1.000092
0.025
2.607577 1.000256

0.975
0.985
0.995

1.007265 14.850190
1.002806 18.475030
1.000336 23.638950

Objective: Use NRTL model to fit the experimental data (activity data)

Input components

63

Thermodynamic Model NRTL

NRTL

Vapor EOS
Liquid gamma
Liquid enthalpy
Liquid volume

64

Data Regression

Select Data Regression

Input Experimental Data

Temperature = 300 K
water
BuOH
Xwater
0.005
2.436877 1.000005
0.015
2.42597
1.00005
0.025
2.415056 1.000142

0.975
0.985
0.995

1.008912
1.003467
1.000419

19.43257
25.36757
34.39399

Specify ID

Select New

Select MIXTURE

Input Experimental Data (contd)

1. Select data type
(GAMMA)

2. Select components

3. Specify Temperature

Input Experimental Data (contd)

Input Experimental Data (contd)

Add New Object of Regression

Specify ID

Select New

Select Data Sets to be Regressed

Specify weighting for each data set

Select Data set for regression

Select Parameters to be Regressed

?
NRTL/1
NRTL/2
NRTL/3

72

Select Parameters to be Regressed

NRTL Model

Select Parameters to be Regressed

Select Type (Binary Parameter)
Specify Name & Element

aij & aji

bij & bji

cij

eij & eji

Execute Regression
Click to run regression

Select regression to run and

their oder

Replace existing parameters

with regressed value(s) or not

Check Simulation Status

Message
Results available

Results with warnings

Means
The run has completed normally, and results are
present.
Results for the run are present. Warning
messages were generated during the
calculations. View the Control Panel or History
for messages.

Results with errors

Results for the run are present. Error messages

were generated during the calculations. View the
Control Panel or History for messages.

Input Changed

Results for the run are present, but you have

changed the input since the results were
generated. The results may be inconsistent with
the current input.

Regression Results

Read Regressed Parameters

R-REGNRTL

Case 2: Acetic Acid and Water

From DECHEMA


(
MIXTURE)

paperDECHEMA

Lower bound
Upper bound
Initial value

RegressFix
Regress
Fix

Maximumlikehood

Control Panal

Aspen
Plus

binary

Txy
Pxy

Go

Data


New plot

Add to plot

All in OneY

Source of Phase Equilibrium Data

DECHEMA Chemistry Data Series (VLE, LLE, SLE,)
http://www.dechema.de/en/CDS.html

Academic literatures (SCI, EI, Sci Finder)

Aspen Plus Data Bank (Experiment data is available
from Aspen Plus V7.3)
Data Purchase on DETHERM Internet
http://i-systems.dechema.de/detherm/

In-house data
Google
102

Aspen Plus - NIST ThermoData Engine

103

DETHERM Internet
http://i-systems.dechema.de/detherm/

104

How to Establish Physical

Properties- Review

105

Aspen Plus Training Course

User-defined Component
& Property Estimation
106

Missing Component
in Aspen Databank

107

Missing Component
in Aspen Databank

108

User Define Component

109

User Define Component

110

Input Mol File

111

Calculate Bonds

112

Input Known Properties

113

Evaluate using TDE

(Thermo Data Engine )

114

Select Property Model (UNIFAC)

115

Estimate all missing parameters

Estimate all
missing
parameters

Go
to Estima
tion input

116

Missing UNIFAC Function Group

117

Specify Functional Group

118

Functional Group of DCP

Group Number

Number of occurrence

1105

11

3300

1605

119

120

Input Functional Group

121

Add Second Component (Water)

122

Select Property Model (NRTL)

123

Change Run type to Property

Estimation

124

Estimated Parameters of Typical

Antoine Equation

125

Estimated Binary Parameters

126

Aspen Plus Training Course

Properties Analysis in Aspen Plus

127

Overview of Property Analysis

Use this form

To generate

Binary

Tables and plots of pure component properties as a function of temperature

and pressure
Txy, Pxy, or Gibbs energy of mixing curves for a binary system

Residue

Residue curve maps

Pure

Ternary
Azeotrope

Ternary maps showing phase envelope, tie lines, and azeotropes of ternary
systems
This feature locates all the azeotropes that exist among a specified set of
components.

Ternary diagrams in Aspen Distillation Synthesis feature: Azeotropes,

Ternary Maps Distillation boundary, Residue curves or distillation curves, Isovolatility curves,
Tie lines, Vapor curve, Boiling point
Tables and plots of properties of either multi-phase mixtures (for example,
VLE, VLLE, LLE) resulting from flash calculations, or single-phase mixtures
Generic
without flash calculations. Properties analysis of multi-components (more
than three) is also included.
128

Properties Analysis Pure Component

129

Available Properties
Property (thermodynamic)

Property (transport)

Availability
Free energy
Constant pressure
Enthalpy
heat capacity
Heat capacity ratio
Fugacity coefficient
Constant volume heat Fugacity coefficient
capacity
pressure correction
Free energy departure
Vapor pressure
Free energy departure
Density
pressure correction
Enthalpy departure
Entropy
Enthalpy departure
Volume
pressure correction
Enthalpy of
Sonic velocity
vaporization
Entropy departure

Thermal conductivity
Surface tension
Viscosity

130

Example1: CP (Heat Capacity)

1. Select property (CP)

4. Specify range of temperature
2. Select phase
5. Specify pressure
Add N-butyl-acetate

3. Select component

6. Select property method

7. click Go to generate the results

131

Example1: Calculation Results of CP

Data results

132

Example2: Saturated Vapor Pressure

1. Select
property (PL)

4. Specify range of
temperature

2. Select phase
5. Specify pressure

3. Select component
6. Select property method

7. click Go to generate the results

133

Example: Calculation Results of PL

134

Properties Analysis of Mixtures

Use this form

To generate

Binary

Tables and plots of pure component properties as a function of temperature

and pressure
Txy, Pxy, or Gibbs energy of mixing curves for a binary system

Residue

Residue curve maps

Pure

Ternary
Azeotrope

Ternary maps showing phase envelope, tie lines, and azeotropes of ternary
systems
This feature locates all the azeotropes that exist among a specified set of
components.

Ternary diagrams in Aspen Distillation Synthesis feature: Azeotropes,

Ternary Maps Distillation boundary, Residue curves or distillation curves, Isovolatility curves,
Tie lines, Vapor curve, Boiling point
Tables and plots of properties of either multi-phase mixtures (for example,
VLE, VLLE, LLE) resulting from flash calculations, or single-phase mixtures
Generic
without flash calculations. Properties analysis of multi-components (more
than three) is also included.
Those will be introduced in the following course!!!

135

Aspen Plus Training Course

Some Tips and Others

136

Tips: Next

Invokes the Aspen Plus expert system. Guides you through the
steps required to complete your simulation.
Status message
Flowsheet Not
Complete
Required Input Not
Complete

Meaning
Flowsheet connectivity is incomplete. To find out why, click
the Next button in the toolbar.
Input specifications for the run are incomplete. Click Next
on the toolbar to find out how to complete the input
specifications, and to go to sheets that are incomplete.

137

Example: NEXT

138

Tips: Whats this

Click ? and then click where you dont know

139

Tips: Whats this

140

Tips: Window

If you are using

Workbook mode
Flowsheet as Wallpaper
Normal View

You should
Click the Process Flowsheet tab
Click the flowsheet in the background
Select the Process Flowsheet window

141

Help Topics
Go to Help
Select Help Topics

142

Help Topics

Unit Operation Model Reference Manual

Physical Property Methods and Models
Physical Property Data Reference Manual

143

Help Topics
Calculation of Properties Using an Equation-of-State Property Method

144

File Formats in Aspen Plus

File Type

Extension

Format

Description

Document

*.apw

Binary

File containing simulation input and results and

intermediate convergence information

Backup

*.bkp

ASCII

Archive file containing simulation input and

results

History

*.his

Text

Detailed calculation history and diagnostic

messages

Problem
Description

*.appdf

Binary

File containing arrays and intermediate

convergence information used in the simulation
145
calculations

File Type Characteristics

Binary files
Operating system and version specific
Not readable, not printable
ASCII files
Transferable between operating systems
Upwardly compatible
Contain no control characters, readable
Not intended to be printed
Text files
Transferable between operating systems
Upwardly compatible
Readable, can be edited
Intended to be printed
146