PhysProps of Aspen

Introduction to Aspen Plus
Physical Properties
Physical Properties
2003 AspenTech. All Rights Reserved.
Lesson Objectives
Introduce property methods and physical property parameters Identify issues involved in the choice of a property method Cover the use of Property Analysis for reporting physical properties
Aspen Plus References: User Guide, Chapter 7, Physical Property Methods User Guide, Chapter 8, Physical Property Parameters and Data User Guide, Chapter 29, Analyzing Properties
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Aspen Technology, Inc.
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
FEED
COLUMN
Specification: 99.5 mole % acetone recovery

BTMS
Ideal Approach Predicted number of stages required Approximate cost ($)

Equation of State Approach 7 390,000
Activity Coefficient Model 42 880,000
11 520,000
How to Establish Physical Properties

Choose a Property Method
Check Parameters/Obtain Additional Parameters
Confirm Results
Create the Flowsheet

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Physical Properties
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.
Property Methods
A Property Method is a collection of models and methods used to calculate physical properties. Property Methods containing commonly used thermodynamic models are provided in Aspen Plus. Users can modify existing Property Methods or create new ones.
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Physical Properties
Physical Property Models

Approaches to representing physical properties of components Physical Property Models
Ideal
Equation of State (EOS) Models
Activity Coefficient Models
Special 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 Raoults 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)
y x
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Physical Properties
Comparison of EOS and Activity Models

Equation of State Models
Good for vapor phase modeling and liquids of low polarity Limited in ability to represent non-ideal liquids Fewer binary parameters required Parameters extrapolated reasonably with temperature Consistent in critical region Examples:
PENG- ROB RK-SOAVE
Activity Coefficient Models

Good for liquid phase modeling only Can represent highly non-ideal liquids Many binary parameters required Binary parameters are highly temperature dependent Inconsistent in critical region Examples:
NRTL UNIFAC UNIQUAC WILSON

Henry's Law
Henry's Law is only used with ideal and activity coefficient models. It is used to determine the amount of a supercritical component or light gas in the liquid phase. Any supercritical components or light gases (CO2, N2, etc.) should be declared as Henry's components (Components Henry Comps Selection sheet). The Henry's components list ID should be entered on Properties Specifications Global sheet in the Henry Components field.
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Physical Properties
Choosing a Property Method Review

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

System
Propane, Ethane, Butane Benzene, Water Acetone, Water
Model Type
Equation of State Activity Coefficient Activity Coefficient
Property Method
RK-SOAVE, PENG-ROB NRTL-RK, UNIQUAC NRTL-RK, WILSON
Choose an appropriate Property Method for the following systems of components at ambient conditions:
System
Ethanol, Water Benzene, Toluene Acetone, Water, Carbon Dioxide Water, Cyclohexane Ethane, Propanol
Property Method
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Physical Properties

Confirm Results
Pure Component Parameters

Represent attributes of a single component Input in the Properties Parameters Pure Component folder. Stored in databanks such as PURE10, ASPENPCD, SOLIDS, etc. (The selected databanks are listed on the Components Specifications Databanks sheet.) Parameters retrieved into the Graphical User Interface by selecting Retrieve Parameter Results from the Tools menu. Examples
Scalar: MW for molecular weight Temperature-Dependent: PLXANT for parameters in the extended
Antoine vapor pressure model
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Physical Properties
Binary Parameters
Used to describe interactions between two components Input in the Properties Parameters Binary Interaction folder Stored in binary databanks such as VLE-IG, LLE-ASPEN Parameter values from the databanks can be viewed on the input forms in the Graphical User Interface. Parameter forms that include data from the databanks must be viewed before the flowsheet is complete. Examples
Scalar: RKTKIJ for the Rackett model Temperature-Dependent: NRTL for parameters in the NRTL model
Displaying Property Parameters

Aspen Plus does not display all databank parameters on the parameter input forms. Select Retrieve Parameter Results from the Tools menu to retrieve all parameters for the components and property methods defined in the simulation. All results that are currently loaded will be lost. They can be regenerated by running the simulation again. The parameters are viewed on the Properties Parameters Results forms.
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Physical Properties
Reporting Parameters
To get a Report of the retrieved parameters in a text file:
1. Select Retrieve Parameter Results from the Tools menu. 2. Select Report from the View menu. Choose to display report for Simulation and click OK.
PHYSICAL PROPERTIES SECTION PROPERTY PARAMETERS ------------------PARAMETERS ACTUALLY USED IN THE SIMULATION PURE COMPONENT PARAMETERS ------------------------COMPONENT ID: BENZENE FORMULA: C6H6 SCALAR PARAMETERS ----------------PARAM NAME API CHARGE CHI DCPLS DGFORM SET DESCRIPTIONS NO. 1 1 1 1 1 STANDARD API GRAVITY IONIC CHARGE STIEL POLAR FACTOR DIFFERENCE BETWEEN LIQUID AND SOLID CP AT TRIPLE POINT IDEAL GAS GIBBS ENERGY OF FORMATION VALUE 28.500 0.00000E+00 0.00000E+00 0.31942 30.954 CAL/MOL-K KCAL/MOL UNITS SOURCE PURE10 AQUEOUS DEFAULT PURE10 PURE10 NAME: C6H6
Reporting Physical Property Parameters

To obtain a report file containing values of ALL pure component and binary parameters for ALL components used in a simulation:
1. On the Setup Report Options Property sheet, select All physical property parameters used (in SI units) or select Property parameters descriptions, equations, and sources of data. 2. After running the simulation, export a report (*.rep) file by selecting Export from the File menu. 3. Edit the .rep file using any text editor. (From the Graphical User Interface, you can choose Report from the View menu.) The parameters are listed under the heading PARAMETER VALUES in the physical properties section of the report file.
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Physical Properties
Additional Property Data from DETHERM

DETHERM databank, maintained by DECHEMA, contains the worlds most comprehensive single source of thermophysical properties.
Phase equilibria data Azeotropic data Excess properties PVT data

Data is received into Aspen Plus

Scalar data is entered on Property Parameters forms. Temperature dependent and Binary data sets are entered on the Properties Data forms.
Data can be regressed using Aspen Plus Data Regression
Interface to DETHERM Example (1)

The interface is launched from within Aspen Plus to access data via the Internet.
1. Enter your components, then click the DETHERM Interface button on the toolbar. 2. Choose Selected Components. 3. Choose the desired property from Available Properties list. 4. Click OK to connect to the internet. 5. Check the box of the data set you desire, and click Next>. 6. Click on proceed to login and download the data cart.
8 10
Physical Properties
Interface to DETHERM Example (2)
7. Enter your user ID information and password. Users are charged for each set of data that is downloaded. The data are then transferred into Aspen Plus.

Confirm Results
8 11
Physical Properties
Property Analysis
Used to generate simple property diagrams to validate physical property models and data Diagram Types
Pure component, i.e., vapor pressure vs. temperature Binary, i.e., TXY, PXY Ternary residue maps
Select Analysis from the Tools menu to begin Analysis. Property analysis input and results can be saved as a form for later reference and use.
Property Analysis Plots

Predicting non-ideal behavior:
Ideal XY Plot:
VAPOR MOLEFRAC METHANOL 0.2 0.4 0.6 0.8 1
XY Plot showing an Azeotrope :

y-x diagram for ETHANOL / TOLUENE
VAPOR MOLEFRAC ETHANOL 1 0.2 0.4 0.6 0.8 VAPOR MOLEFRAC TOLUENE 0.2 0.4 0.6 0.8 1
XY Plot showing two Liquid phases:

y-x diagram for TOLUENE / WATER
y-x diagram for METHANOL / PROPANOL
(PRES = 14.7 PSI)
(PRES = 14.7 PSI)
(PRES = 14.7 PSI)
0.2 0.4 0.6 0.8 1 LIQUID MOLEFRAC METHANOL
0.2 0.4 0.6 0.8 1 LIQUID MOLEFRAC ETHANOL
0 0.2 0.4 0.6 0.8 1 LIQUID MOLEFRAC TOLUENE
When using a binary analysis to check for liquid-liquid phase separation, remember to choose Vapor-LiquidLiquid as Valid phases.
8 12
Physical Properties

Confirm Results

Establishing Physical Properties Review

1. Choose Property Method Select a Property Method based on:

Components present in simulation Operating conditions in simulation Available data or parameters for the components
2. Check Parameters Determine parameters available in Aspen Plus databanks 3. Obtain Additional Parameters Possible data sources include:

Literature searches (DETHERM, etc.) Regression of experimental data (Data Regression) Property Constant Estimation (Property Estimation)
4. Confirm Results Verify choice of Property Method and physical property data using Physical Property Analysis
8 13
Physical Properties
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, Fortran blocks, sensitivity Stream reports Physical property tables (Property Analysis) Tray properties (RadFrac, MultiFrac, etc.) Heating/cooling curves (Flash2, MHeatX, etc.)
Properties Included in Prop-Sets

Properties commonly included in property sets include:
VFRAC BETA CPMX MUMX
Molar vapor fraction of a stream Fraction of L1 to total liquid for a mixture Constant pressure heat capacity for a mixture Viscosity for a mixture
Available properties include:

Thermodynamic properties of components in a mixture Pure component thermodynamic properties Transport properties Electrolyte properties Petroleum-related properties
Reference: Aspen Plus Physical Property Data Reference Manual, Chapter 4, Property Sets, has a complete list of properties that can be included in a property set.
8 14
Physical Properties
Predefined Property Sets

Some simulation templates contain predefined property sets. The predefined property sets and the types of properties they contain for the General template are:
Property Set
HXDESIGN THERMAL TXPORT VLE VLLE
Types of Properties
Heat exchanger design Mixture thermal (HMX, CPMX, KMX) Transport properties Vapor-liquid equilibrium (PHIMX, GAMMA, PL) Vapor-liquid-liquid equilibrium
Specifying Property Sets

Use the Properties Prop-Sets form to specify properties in a property set.
The Search button can be used to search for a property. All specified qualifiers apply to each selected property, where
applicable.
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Physical Properties
Stream Results Options

On the Setup Report Options Stream sheet:
Check the Flow Basis and Fraction Basis boxes to specify how stream composition is reported. Click Property Sets button to specify names of property sets containing additional properties to be reported for each stream.
Aspen Properties
Aspen Properties is now a stand-alone product. In addition to the standard property features available in Aspen Plus, Aspen Properties includes:
Excel Interface Web Interface
Excel Interface is an Excel Add-In that has Excel functions to do property calculations such as:
Flash at a given set of conditions Calculate a property such as density or viscosity
Web Interface is currently only available for pure components.
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Physical Properties
Physical Properties Workshop (1)

Objective: Simulate a two-liquid phase settling tank and investigate the physical properties of the system. A refinery has a settling tank that they use to decant off the water from a mixture of water and a heavy oil. The inlet stream to the tank also contains some carbon-dioxide and nitrogen. The tank and feed are at ambient temperature and pressure (70F, 1 atm), and have the following flow rates of the various components:
Water Oil CO2 N2 515 lb/hr 4322 lb/hr 751 lb/hr 43 lb/hr
Use n-decane to represent the oil. It is known that water and oil form two liquid phases under the conditions in the tank.

1. Choose an appropriate Property Method to represent this system. Check to see that the required binary physical property parameters are available. 2. Retrieve the physical property parameters used in the simulation and determine the critical temperature for carbon dioxide and water.
TC(carbon dioxide) = _______; TC(water) = _______
3. Using the property analysis feature, verify that the chosen physical property model and the available parameters predict the formation of 2 liquid phases. 4. Set up a simulation to model the settling tank. Use a Flash3 block to represent the tank. 5. Modify the stream report to include the constant pressure heat capacity (CPMX) for each phase (Vapor, 1st Liquid and 2nd Liquid), and the fraction of L1 to total liquid for a mixture (BETA), for all streams.
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Physical Properties

This Portion is Optional
Objective: Generate a table of compositions for each liquid phase (1st Liquid and 2nd Liquid) at different temperatures for a mixture of water and oil.
Tabulate the vapor pressure of the components in the same table. In addition to the interactive Analysis commands under the Tools menu, you also can create a Property Analysis manually, using forms.
Manually generating a Generic Property Analysis is similar to the interactive Analysis commands, however it is more flexible regarding input and reporting. Detailed instructions are provided on the following slide.

Problem Specifications:
1. Create a Generic property analysis from the Properties/Analysis Object manager. 2. Generate points along a flash curve. 3. Define component flows of 1 lbmol/hr for both water and oil. 4. Set Valid phases to Vapor-liquid-liquid. 5. Click on the Range/List button and vary temperature from 50 to 400F. 6. Use a vapor fraction of zero. 7. Tabulate a new property set that includes:
a. b.
Mole fraction of water and oil in the 1st and 2nd liquid phases (MOLEFRAC)
Mole flow of water and oil in the 1st and 2nd liquid phases (MOL EFLOW) Beta the fraction of the 1st liquid to the total liquid (BETA) d. Pure component vapor pressures of water and oil (PL)
c.
8 18

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Introduction to Aspen Plus

2003 AspenTech. All Rights Reserved.

2003 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Introduction to Aspen Plus

Case Study Acetone Recovery

Specification: 99.5 mole % acetone recovery

Ideal Approach Predicted number of stages required Approximate cost ($)

Equation of State Approach 7 390,000

Activity Coefficient Model 42 880,000

How to Establish Physical Properties

Check Parameters/Obtain Additional Parameters

Create the Flowsheet

2003 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Introduction to Aspen Plus

2003 AspenTech. All Rights Reserved.

2003 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Introduction to Aspen Plus

Physical Property Models

Equation of State (EOS) Models

Activity Coefficient Models

2003 AspenTech. All Rights Reserved.

Ideal vs. Non-Ideal Behavior

Which systems behave as ideal?

What controls degree of non-ideality?

e.g., Polarity, size and shape of the molecules

How can we study the degree of non-ideality of a system?

2003 AspenTech. All Rights Reserved.

2003 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Introduction to Aspen Plus

Comparison of EOS and Activity Models

Activity Coefficient Models

2003 AspenTech. All Rights Reserved.

2003 AspenTech. All Rights Reserved.

2003 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Introduction to Aspen Plus

Choosing a Property Method Review

N Use activity coefficient model

Use activity coefficient model with Henrys Law

Choosing a Property Method Example

2003 AspenTech. All Rights Reserved.

2003 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Introduction to Aspen Plus

How to Establish Physical Properties

Check Parameters/Obtain Additional Parameters

Create the Flowsheet

2003 AspenTech. All Rights Reserved.

Pure Component Parameters

Antoine vapor pressure model

2003 AspenTech. All Rights Reserved.

2003 AspenTech. All Rights Reserved.

Aspen Technology, Inc.

Introduction to Aspen Plus

2003 AspenTech. All Rights Reserved.

Displaying Property Parameters

2003 AspenTech. All Rights Reserved.

2003 AspenTech. All Rights Reserved.

Aspen Technology, Inc.