Aspen Plus - Physical Properties (1 of 2) (Slideshare)

Chemical Engineering Guy
www.ChemicalEngineeringGuy.com

1. Introduction
2. Component Specification
3. Property Methods
4. Property Sets
5. Analysis Tools
6. Data & Regression
7. Property Estimation
8. Applications (Pure, Binary, Ternary, VLE, LLE, VLLE)
9. Case Studies
10. Conclusion

a) Component Types
 Conventional
 Solids
 Nonconventional
 Henry Components
 All other Components
b) Component Groups
c) Component Databases
 APV88 PURE32
 Solids
 Aqueous
 Inorganic

a) Property Method
 What’s a Property Method?
 What and how does it calculates?
 Ideal Based, Activity based, Equation of State based, Special
 Property Method Selection
 Selection Guide
 Method Assistant
b) Parameters
 Pure Component
 Binary Interaction
c) Model Calculation & Routes

a) Property Sets

a) Pure Property
b) PT Envelope
c) Binary Systems
d) Mixtures
e) Ternary Systems
f) Residual Curves

a) NIST (TDE) & DeChema
b) Data Input
c) Regression with Data

a) Property Estimation
b) User Defined Component Wizard
 Via Molecule Editor
 Via Property Estimation
 NC Props

 Thermodynamic Applications
 Testing Models
 EOS vs. EOS
 Activity vs. activity
 EOS vs. Activity
 VLE
 LLE
 VLLE
 Analysis, Estimation, Regression

a) Flash Separation
b) Liquid-Liquid Extraction
c) Distillation Unit

a) Wrap-up
b) Continue your training
c) Bonus

 Learn about Aspen Plus and its usefulness in modeling Physical Properties
 Specify conventional, nonconventional components
 Model Pure, Binary, Ternary and Multiple Mixture systems
 Understand and Select the relevant Property Method
 Ideal , EOS, Activity, Special Models
 Pure, Binary, Ternary Parameters
 Plot relevant data (H vs. T, HP, T-xy, P-xy, xy, PT-xy, ternary diagrams)
 Manipulation of Raw/Theoretical/Experimental Data via Regression
 NIST ThermoData Engine (TDE) & DECHEMA
 Reporting Relevant Results (Property sets)
 Tables, Charts, Graphs, Plots
 Model fitting

 Chemical Engineering Basics
 Physical Chemistry
 Transport Phenomena
 Process & Equilibrium Thermodynamics
 Aspen Plus Version  7 at least
 Aspen Plus – Basic Skills

 Chemical Engineers
 Process Engineers
 Chemists
 Thermo-related field
 Students related to engineering fields
 Teachers willing to learn more about process simulation
 Petrochemical Engineers

 Correctly select a Method Property
 Physical Property Environment  Process Simulation

 This is a quick review from basic course
 Opening/Saving Simulations
 Physical Property Environment
 Setup & Results
For more information:
“FREE” Aspen Plus getting started
http://www.chemicalengineeringguy.com/courses/

 VIDEO
 Explain all folders under Properties

 VIDEO –
 Explain the “SETUP”

 Free water: Aspen Properties can handle the presence and decanting of pure water
as a second liquid phase in water-hydrocarbon systems or other water-organic
systems.
 Dirty water: uses Hydrocarbon Solubility model to calculate a trace amount of
hydrocarbons in the water decanted as a second liquid phase.
•The minimum water mole fraction which must be in
the water phase when using dirty-water
specifications.
•As long as there is at least this much water,
the hydrocarbon solubility model is used to predict
the amount of hydrocarbons in the dirty-water phase.

 Set a “LABSET”
 Use of convenient units…
www.ChemicalEngineeringGuy.com W01

 Conventional
 Nonconventional
 Henry Components
 Assay/Blend/Pseudocomponent**  Oil&Gas
 Electrolytes**
 Solids**
 UNIFAC Component**
 Hypothetical Liquid**
 Polymer/Oligomer/Segment**
** Not the scope of course
Check out SPECIFIC Courses
2a. Component Types

1. Conventional:
 Single species fluids (vapor or liquid). Typical components that may participate in vapor–liquid-phase equilibrium.
2. Solid
 Single species solids. Properties are calculated by solid-based models.
3. Non-conventional
 Solids that are not pure chemical species. They are not represented as molecular components, such as coal or wood
pulp. They are characterized using component attributes and do not participate in chemical or phase equilibrium.
4. Pseudocomponent, Assay, and Blend:
 Components representing petroleum fractions, characterized by boiling point, molecular weight, specific gravity, and
other properties.
5. Polymer, Oligomer, and Segment:
 Components used in polymer models.
6. Hypothetical liquid:
 A component type that is mainly used in pyrometallurgical applications when modeling a component as a liquid when
its properties should be extrapolated from solid properties, for example, modeling the carbon in molten steel.
2a. Component Types
Check out more information at:
http://www.chemicalengineeringguy.com/courses/aspen-plus-physical-properties-course/
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 Add the following components (CONVENTIONAL)
 Direct Input
 Water
 CO2
 Search:
 Begins with  Diethyl-ketone
 Contains  Nitrogen
 Equals  Argon
2a. Component Types
W02

 Add the following components (SOLIDS)
 Direct Input
 Silver
 Search:
 Begins with  Copper
 Contains  Nitrogen
 Equals  Iron
2a. Component Types
W03

 Solids that are not pure chemical species.
 They are not represented as molecular components, such as coal or wood pulp.
 They are characterized using component attributes and do not participate in
chemical or phase equilibrium.
 Estimated properties
 Check out  Estimation Section!
2a. Component Types

 Amount of a supercritical component or a light (non-
condensable) gas (e.g., CO2, N2, etc.) in the liquid
phase.
 ASPEN Plus  extensive collection of Henry's
constants for many solutes in solvents.
 Used with ideal and activity-coefficient models.
 Henry's constant model parameters (HENRY) must be
available for the solute with at least one solvent.
2a. Component Types
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 Ensure we are using
 Setup  Calculation Options  Reactions  Activity coefficient basis  Mixed-Solvent
2a. Component Types
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 Add the following:
 Condensable
 H2O
 Ethanol
 Acetone
 Non-condensable
 CO2
 N2
 O2
 CH4
Henry’s constant & Parameters will be seen in further sections (Method + Binary parameters)
2a. Component Types
W04

 Assay/Blend/Pseudocomponent
 Electrolytes
 Solids
 UNIFAC Component
 Hypothetical Liquid
 Polymer/Oligomer/Segment
2a. Component Types

 A component group consists of either a:
 List of components
 Range of components from the Components | Specifications | Selection sheet
 Combination of component lists and ranges
 A component may appear in more than one group.
2b. Component Groups

 Advantages:
 Aids in tear stream convergence (NEWTON, BROYDEN, or SQP
convergence methods)
 Recycles
 A large number of components
 Some components known to have zero or constant flow rates
 Plot composition and K-value profiles of groups of
components in distillation and reactor models
 Specify a list of components to be converged in a tear
stream when the remaining components are known to
have zero or constant flow rates

 Create by LIST:
 Condensable (H2O, ethanol, acetone)
 Non-condensable (CO2, N2, O2, CH4)
 Create by Ranges
 From Water to Acetone
W05

 PURE
 The Searched list in Pure component databank search order specifies which pure
component databanks Aspen Plus will search and the search order for all simulations.
 The order in which the databanks are listed is the order in which Aspen Plus searches for
data.
 For a specific simulation run, you may change the list and order on the Components |
Specifications | Enterprise Database sheet in the Properties environment (use
theDatabanks sheet on this form if using the legacy databank system).
2c. Component Databases

 BINARY
 The order in which the databanks are listed is the order in which Aspen Plus searches for
data. These databanks contain:
 Binary parameters for equation of state models.
 Binary parameters for Wilson, NRTL, and UNIQUAC models.
 Henry's law constants.
 Binary and pair parameters for electrolyte NRTL models.
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 AP = Aspen Plus
 V88= Version 8.8
 Pure 32  Pure components

 Contains parameters for 2,154 (mostly
organic) components
 The databank is based on the data
developed by the AIChE DIPPR® data
compilation project (May 2013 public DIPPR
release), parameters developed by
AspenTech, parameters obtained from the
ASPENPCD databank, and other sources.
 The content of the main pure component
databank is continually updated, expanded,
and improved.

 Universal constants, such as critical temperature, and
critical pressure
 Temperature and property of transition, such as boiling
point and triple point
 Reference state properties, such as enthalpy and Gibbs
free energy of formation
 Coefficients for temperature-dependent thermodynamic
properties, such as liquid vapor pressure

 Coefficients for temperature-dependent transport
properties, such as liquid viscosity
 Safety properties, such as flash point and flammability
limits
 Functional group information for all UNIFAC models
 Parameters for RKS and PR equations of state
 Petroleum-related properties, such as API gravity, octane
numbers, aromatic content, hydrogen content, and sulfur
content
 Other model-specific parameters, such as the Rackett
and UNIQUAC parameters

 Contains parameters for 1,688 ionic species.
 It is used for electrolytes applications.
 The key parameters are the aqueous heat and
Gibbs free energy of formation at infinite
dilution and aqueous phase heat capacity at
infinite dilution.
 See Aqueous Component Databank for the
parameters and components available in the
databank.

 Contains parameters for 3,312 solid
components.
 This databank is used for solids and
electrolytes applications.
 This databank is largely superceded by the
INORGANIC databank, but is still essential
for electrolytes applications.

 Contains thermochemical data for 2,477
(mostly inorganic) components.
 The key data are the enthalpy, entropy, Gibbs
free energy, and heat capacity correlation
coefficients.
 For a given component, there can be data for
a number of solid phases, a liquid phase, and
the ideal gas phase.
 The same set of parameters are used to
calculate enthalpy, entropy, Gibbs free energy
and heat capacity for a given phase over a
given temperature range.

 Selecting a specific Databank
 Get ETHYLENE
 Go to help 
 Read “Ethylene Databank”
 Read “Ethylene Component Databank”
 Add Databank
 Add Ethylene Components…
W06

 Aspen Plus  File  Options  Property Basis  increase/decrease order
 For Pure / Binary Component Data
W07

 A Property Method is a collection of models and methods used to calculate physical
properties (Thermodynamic / Transport)
 Property Methods containing commonly used thermodynamic models are provided in
Aspen Plus
 Users can modify existing Property Methods or create new ones
3a. Property Method
Choosing the appropriate property method is often the key
decision in determining the accuracy of your simulation
results.

 Thermodynamic
 Phase Equilibrium
 T/P/v
 Fugacity coefficient (or equivalent: chemical potential, K-value)
 Physical Properties
 Enthalpy, Entropy, Gibbs F.E.
 Density, Molar weight, Accentric factor
 Transport
 Momentum
 Surface tension, Viscosity,
 Heat
 Conductivity, convective, etc..
 Mass
 Diffusion coefficients
Of both:
- Pure
- Mixture  mixing rules
3a. Property Method
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 K-method
 Equation of states
 Ideal gas law / Real Gas Law (Peng Robinson, SRK)
 Interactions Real/Raoult /Henry
 Pure and Binary Parameters
 Activity Coefficient Groups
 Liquid interactions
 Fugacity
 NRTL method
 Special Systems
 Steam
 Amines
 Grayson
 Solids
3a. Property Method
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 Ideal Solution – Ideal Gas (IG-IS)
 Ideal Model
 Ideal Gas – Real Solution (IG-RS)
 Liquid-Liquid interaction
 Activity based (polar components)
 Real Gas – Ideal Solution (RG-IS)
 Real Gas interactions
 EOS, Equation of State based (nonpolar components)
 Real Gas – Real Solution (RG-RS)
 Liquid-Liquid interaction & Real Gas interactions
 Predective Models
3a. Property Method

 What is “ideal” behavior?
 Follows  Ideal Gas law and Raoult’s law
 Which systems are ideal?
 Mostly: Nonpolar components  similar size and shape
 Which systems are non-ideal?
 Intermolecular interaction, mostly polar in both phases
 How to identify Ideal/NonIdeal systems?
 Property analysis plots
 T-XY & P-XY and X-Y diagrms)
x
y
3a. Property Method
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 Toluene = nonpolar
 Benzene = nonpolar
 Similar sizes, groups
 Ideal?
 YES
3a. Property Method

95% approx
 Water = polar
 Ethanol = polar
 Similar sizes, groups
 Intermolecular interactions!
 yes
 Ideal?
 Mostly
 Considered REAL solution
 Azeotrope formation!
3a. Property Method

NRTL
 We need to use different models in order to fit
the best
 Real Data will be of great help
3a. Property Method

 Various Models/Methods
 Ideal (IG-IS)
 Margules (IG-RS)
 Van Laar (IG-RS)
 Wilson (IG-RS)
 Ideal (IG-RS)
 Real Data  by definition RG-RS
3a. Property Method

 Ideal Gas – Ideal Solution
 Ideal Model
 Ideal Gas – Real Solution
 Real Gas – Ideal Solution
 Equation of State based (nonpolar components)
 Real Gas – Real Solution
 Both: Liquid-Liquid interaction & Real Gas interactions
3a. Property Method
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 Ideal Model
 Both: Liquid-Liquid interaction & Real Gas interactions
3a. Property Method

 Ideal solution + Ideal Gas
 Raoult's law and Henry's law.
 This method uses the:
 Ideal activity coefficient model for the liquid phase (γ = 1)
 Ideal gas equation of state Pv = RT for the vapor phase
 Rackett model for liquid molar volume
3a. Property Method

 In the vapor phase, small deviations from the ideal gas law are allowed.
 Low pressures (either below atmospheric pressure, or at pressures not exceeding 2 bar)
 Very high temperatures
 Ideal behavior in the liquid phase:
 Very small interactions (for example, paraffin of similar carbon number)
 Interactions that cancel each other out (for example, water and acetone)
3a. Property Method
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 Good fit Model:
 Propane – Butane System
 P = 1 atm
 Bad quality fit Model:
 Water – Phenol
 P = 1 atm
3a. Property Method
W08

3a. Property Method
W08

3a. Property Method
Nice Fit! 
W08

3a. Property Method
Bad Fit! 
W08
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3a. Property Method

 Van Laar
 WILSON
 NRTL
 UNIQUAC
 UNIFAC
 HENRY’s Law 
3a. Property Method

 The adjustable parameters are Aij for van Laar, ij for Wilson, τij and α12 for NRTL,
and τij for Uniquac. The r, q, and I parameters are pure component values which
can be found in the book by Poling et al. (2000).
3a. Property Method

 Margules
 Van Laar
 WILSON
 NRTL
 UNIQUAC
 UNIFAC
3a. Property Method

3a. Property Method
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 The activity coefficient is typically reported as:
 (GAMMA)
 Or 
3a. Property Method

 Very basic one…
 Based on excess Gibbs free energy:
 The activity coefficient for 2 species:
3a. Property Method
Coefficients:
A12, A21 are empirically obtained

 Derived from Van der Waals Equation
 Based on excess Gibbs free energy:
 The activity coefficient for 2 species:
3a. Property Method
Coefficients:

 Gamma “i” = activity coefficient of I
 xi = mol fraction of “i”
 Xj = mol fraction of “j”
 Analysis on:
 ij
 ji
 ii
3a. Property Method
Coefficients:

 Molar Excess Gibbs Free energy
 Solving for activity coefficient of “I”
3a. Property Method
Coefficients:
Λ12, Λ21 are empirically obtained

3a. Property Method
 Gibbs Excess Energy
 Activity Coefficient
The parameters for NRTL are, , the latter two are temperature dependent.
https://en.wikipedia.org/wiki/Non-random_two-liquid_model

3a. Property Method
https://en.wikipedia.org/wiki/Non-random_two-liquid_model

3a. Property Method
 The binary parameters have been regressed using VLE and LLE data from the
Dortmund Databank

3a. Property Method
 Group Contribution Method for Evaluation of Activity Coefficients
 Universal Quasi Chemical Equation  group contribution
 “Second Generation” Model
 its expression for the Excess Gibbs energy consists of an entropy term in addition to an
enthalpy term.

3a. Property Method
 Equation of Model

3a. Property Method
 The Aspen Physical Property System has a large number of built-in parameters for the
UNIQUAC model.
 The binary parameters have been regressed using VLE and LLE data from the
Dortmund Databank

3a. Property Method
 Published in 1975
 UNIQUAC Functional-group Activity Coefficients
 is a semi-empirical system for the prediction of non-electrolyte activity in non-ideal
mixtures.
 Uses functional groups present in liquid mixture to calculate activity coefficients
 Because the UNIFAC model is a group-contribution model, it is predictive.

3a. Property Method
 The method is based on the idea.
 the solution is composed of the sub-groups rather than molecules themselves
 The groups are essentially small
 Groups are self-contained chemical units
 Each unit  has k
 Each Relative Volume and Surface Area are given as Rkand Qk respectively.
 The values of Rkand Qk for various common subgroups are shown are stored in the
Aspen Physical Property System.

3a. Property Method
 Equation derived from the residual term:
 Where:

 Choose:
 Flashing of Water, Hexane, Phenol, Benzene mixture (25% mol. Each)
 T = 105, P = 1 atm
 Select each Method:
 IDEAL
 Van Laar
 Wilson
 NRTL
 UNIQUAC
 UNIFAC
 Compare!
3a. Property Method
W09

Van Laar Wilson
NRTL
Ideal
UNIFAC UNIQUAC
W09
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 Typical Models:
 Peng Robinson (PR)
 Soave Redlich Kwong (SRK)
 Lee Kesler Pockler (LKP)
3a. Property Method

 The Lee-Kesler-Plöcker equation-of-state is the basis for the LK-PLOCK property
method.
 This equation-of-state applies to hydrocarbon systems that include the common
light gases, such as H2S and CO2
3a. Property Method

 Accounted for Volume deviation
 Pressure interaction
3a. Property Method

3a. Property Method
 This is the standard Redlich-Kwong-
Soave equation-of-state, and is the
basis for the RK-SOAVE property
method.
 It is recommended for hydrocarbon
processing applications, such as
gas-processing, refinery, and
petrochemical processes.
 Its results are comparable to those
of the Peng-Robinson equation-of-
state.


3a. Property Method
 The Standard Peng-Robinson equation-of-state is the
original formulation of the Peng-Robinson equation of
state with the standard alpha function (see Peng-
Robinson Alpha Functions).
 It is the basis for the PENG-ROB property method
 It is recommended for hydrocarbon processing
applications such as gas processing, refinery, and
petrochemical processes.
 Its results are comparable to those of the standard
Redlich-Kwong-Soave equation of state.


 Flashing of alkanes
 Flow (C1-C5) (20% mol each)
 T = 25°C at P = 15 atm
 Select between:
 IDEAL
 LKP
 Peng Robinson
 SRK
 Compare!
3a. Property Method
W10

LKPIDEAL
Peng-Robinson
W10

 Ideal Model
 Liquid-Liquid interaction & Real Gas interactions
3a. Property Method

 Systems:
 Amine (121)
 Electrolytes (185)
 Petrochem (Grayson)  (69)
 Steam/Water  (139)
3a. Property Method
Source  Property Methods 8:4-pdf

 Choose:
 NRTL vs. Water Steam Tables IAPWS-95)
 Model Heating of steam at P = 50 MPa, T = 800°C
 Peng Robinson vs. Petroleum System (Grayson)
 Model Flashing of
 C1-C6 equimolar mix
 P = 25 bar, T = 80°C
3a. Property Method
W11

3a. Property Method
GraysonPeng-Robinson
W11

 Choose between:
 Which one should we choose!?
 How to know?!
3a. Property Method

 Flashing of:
 Water, Benzene, Phenol, Hexane, Butane equimolar mix
 P = 8 atm, T = 30°C
 Compare results:
 IDEAL
 NRTL
 SRK
3a. Property Method
W12

3a. Property Method
SRK
NRTL
IDEAL
W12
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 Now that we know some Property Methods…
 And how it affects our results…
 Which and how to choose?
 Guide/ThumbRules
 Mostly based on:
 Polarity / Nonpolarity of species
 Pressure of system
 Conventional/Nonconventional
 Critical point
 Real Gas Interactions
3a. Property Method

Polar components?
P <10 bar
Equation of State such as SRK or PENG-ROB…
Advanced Equation of State such as PSRK or PC-SAFT…
Are there any supercritical
components?
Activity coefficient model with
Henry’s law
Activity coefficient
Model (NRTL, UNIQUAC, …)
yes
yes
yes
no
no
no
3a. Property Method
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Propane, Ethane, Butane
Benzene, Water
Acetone, Water
System Property Method
Ethanol, Water
Benzene, Toluene
Acetone, Water, Carbon Dioxide
Water, Cyclohexane
Ethane, Propanol
3a. 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
System Property Method
Ethanol, Water Activity Model (NRTL, UNIFAQ, Wilson)
Benzene, Toluene EOS (RKS, PR, etc…)
Acetone, Water, Carbon Dioxide Activity Model + Henry’s Law (NRTL, UNIFAQ, etc…)
Water, Cyclohexane Activity Model (NRTL, UNIFAQ)
Ethane, Propanol Activity Model (NRTL, UNIFAQ)
3a. Property Method

 “The purpose of the assistant is to help you select
the most appropriate property methods for use
with Aspen Plus and Aspen Properties.
 The assistant will ask you a number of questions
which it uses to suggest one or more property
methods to use.”
 Search by:
 component type
 process type
3a. Property Method

Select the type of component system:
•Chemical system
•Hydrocarbon system
•Special
•Water only
•Amines
•Sour wáter
•carboxylic acid
•HF
•Electrolyte
•Refrigerants
3a. Property Method

 Select the best “Property Method” according to Method Assistant
 Hydrocarbons
 Water/Acids/Glycols
 Haber Process
3a. Property Method
W13
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ADD IMAGE OF SIMULATION HERE
3a. Property Method
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 Select the best “Property Method” according to Method Assistant
 Mineral/Metallurgy (copper ions)
 Petrochemical
 Ammonia/Haber process
 Natural Gas
 Polymerization
3a. Property Method
W14

 You can always Modify the Property Method:
 EOS equation
 Gamma values
 Poynting Corrections
3a. Property Method

 Water NRTL
 Modify NRTL
 Original 
 Vapor EOS = ESIG
 (Equation of State Ideal Gas)
 Modified 
 Vapor EOS = ESPR
 (Equation of State Peng Robinson)
 Compare
www.ChemicalEngineeringGuy.com W15

3b. Parameters

 The constants used in the many different physical property models, or equations,
used by Aspen Plus to predict physical properties
 For many components, Aspen Plus databanks store all required parameter values.
This topic explains how to retrieve these built in parameters from Aspen Plus
databanks:
3b. Parameters
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 Pure component parameters
3b. Parameters

 Aspen Plus retrieves pure component parameters automatically from its pure
component databanks
 Represent attributes of a single component  stored in databanks
 Aspen Plus “hides” or won’t show all 100% parameters
3b. Parameters

 Types:
 Clean
 Purge
 Clear all prop.
3b. Parameters

 Clean
 Removes property parameters that have been added to input forms as a result of running
regressions, estimations, and/or retrieving property parameters from the databanks for review
 Purge:
 Removes property parameters that are incomplete because of missing value, component ID, or
parameter name.
 Such parameters can exist because the forms were incompletely filled out, or because a component
with a property parameter data was removed, or because a property method was removed and
there were parameters specified that only exist for that particular property method.
 Clear all prop
 Removes all specified data for conventional parameters and UNIFAC binary parameters.
 This restores these forms under “Methods” | “Parameters” to their initial state in a new simulation
3b. Parameters
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 Retrieve Parameters from “Pure” components
 Water  NRTL
 Ethanol  NRTL
 CO2  Henry  NRTL
3b. Parameters
W16

 Used to describe interactions between two components
 Stored in binary databanks such as APV80 VLE-IG, APV80 LLE-ASPEN
 If not present, will be estimated/calculated  R-PCES (Property Constant Estimation
System )
 Typical:
 EOS based:
 Peng Robinson
 SRK
 Activity Based
 Van Laar / Margules
 Wilson
 NRTL
 Henry’s Component
3b. Parameters

 From previous example…
 The Wilson model requires:
 For each pair!
 Typically, they are NOT symmetrical
 i.e. Aij is not Aji
3b. Parameters

 Retrieve Binary Parameters from “each” components
 Water&Ethanol&CO2  Wilson
 Water&Ethanol&CO2  NRTL
 Water&Ethanol&CO2  PR
3b. Parameters
W17

 Simplest of all
 Estimate Missing Parameters by UNIFAC
 Calculates the missing pairwise interaction parameters
 UNIFAC method
 “Good” approximation
 Acceptable engineering accuracy limits to calculate the
 If more accuracy is required,
 Use experimental data from ThermoData Engine (TDE)
 Use experimental Lab Data
3b. Parameters

After Estimation
3b. Parameters
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 Notice that the source for the last column is now “R-PCES”, which
means utilizing Property Constant EStimation (PCES) regression.
 PCES provides the Bondi method for estimating the R and Q
parameters for UNIFAC functional groups.
 The Bondi method requires only the molecular structure as an input.
3b. Parameters

 For a system:
 Water
 Ethanol
 MTBE
 Butane
 Acetone
 Select:
 NRTL
 PR
 WILSON
 Calculate missing parameters by
 Estimate missing parameters by UNIFAC
3b. Parameters
W18

 Getting Regression info
3b. Parameters
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 Henry's Law is used to determine the amount of a supercritical component or light gas in
the liquid phase
 Only used with Ideal and Activity Coefficient models
 Activity Coeff model: yi P = xi gi PL
i PL
i - vapor pressure
 Henry model: yi P = xi Hi where Hi = f(T)
 Hi is calculated from temperature-dependent Henry’s constants for each solute-solvent pair
 Declare any supercritical components or light gases (CO2, N2, etc.) as Henry's components in
the Properties Environment on the Components | Henry Comps | Henry Comps sheet
3b. Parameters

 From previous Workshop;
 Water/Ethanol
 CO2
 Retrieve Binary Parameters for
Henry’s Law
3b. Parameters
W19

 Model Fitting
 Data input
 Estimation of parameters
 Regression from Data
 Model Parameter comparison
 Property Model comparison
 Graphing
 Pure and Binary data
 Txy, Pxy, x-y, etc…
3b. Parameters

 Method  Set of Models
 Model  Equations/Process in order to get given properties
• Thermodynamic Models
• EOS
• Activity
• Vapor Pressure / liquid
fugacity
• Heat of Vaporization
• Molar Volume / Density
• Heat Capacity
• Solubility Correlations
• Other Thermo properties
• Transport Models
• Viscosity
• Thermal Conductivity
• Diffusivity
• Surface Tension
• Non-Conventional Models
• General Enthalpy & Density
• Enthalpy and Density model for Char & Coal
3c. Method Calculation & Routes
Methods:
• IDEAL
• NRTL
• PR

 Ordered in:
 Thermodynamic (pure & mixture)
 Transport (pure & mixture)
 Type:
 Major Property
 Subordinate Property
 MX = mixture
 ES= Equation of State
 PHI = fugacity coefficient

 Property methods are defined by
 calculation paths (routes)
 physical property equations (models)
 A property route is a unique combination of property method and models used to
calculate a property.

 Examples:
 A route that calculates liquid fugacity coefficients without the Poynting correction
 A route that calculates liquid enthalpy without heat of mixing
 A different equation of state model for all vapor phase property calculations
 A different set of parameters (for example, dataset 2) for an activity coefficient model
 A route that calculates liquid molar volume using the Rackett model, instead of a cubic
equation of state

 If modified/cloned
 Saved in the Routes Folder

 Models
 If changed
 Not created in “Routes” folder

 Method 
 IDEAL
 PR
 NRTL
 Identify how:
 Liquid Viscosity (mixture )
 Volume of vapor (pure)
 Thermal conductivity of liquid (pure)
 Molar Entropy of (pure/mix) vapor
“View and Tracing”
W20

 For “pure” component
 From Original Route (Method / Selected Method
/ NRTL-X)
 Original:
 NRTL  Pure Thermo  VV (Vapor Volume)  VV00
(ESIG0, equation of state Ideal Gas)
 Go to Routes:
 Modification
 Create a “NEW” Route  name it “PT-VV-PR” 
(ESPR0, equation of state Peng Robinson)
 NRTL-X  Pure Thermo  VV (Vapor Volume)
 Change from VV00 (ESIG0) to  our route “PT-VV-
PR”
“Cloning, Modifying, Creating”
W20

 Based on:
 Ideal
 Convert to a:
 Activity model
 EOS model
W21

 A property set is a collection used in the physical property tables and analysis.
 Thermodynamic
 Transport
 other properties
 Aspen Plus and Aspen Properties have several built-in property sets that are
sufficient for many applications
 The list of built-in property sets is determined by the Template you choose when
creating a new run.
 You can always modify the Property Sets
4a. Property Sets

 Prop Sets. For “Chemical SI Units” Template
HXDESIGN
VLE
4a. Property 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
4a. Property Sets

 You can also use it in applications such as Aspen Plus for:
 Heating and cooling curve reports
 Reactor profile reports
 Distillation column stage property reports and performance specifications
 Design specifications and constraints
 Calculator blocks
 FORTRAN blocks
 Sensitivity blocks
 Optimization
 Stream reports and report scaling
4a. Property Sets

 Adding Prop. Sets to Streams
 Simulation Environment:
 Setup Folder Report Options  stream
4a. Property Sets

 Open a NEW simulation
 Select “Chemical” Template
 Verify Prop Sets.
 Run a flash:
 CO2, CH4, C2, C4, water
 Verify property results from Props. Set
4a. Property Sets
W22

 Ensure all “equilibrium” props are present.
 Fugacity
 Activity
 Vapor/liquid
 Run:
 Ethanol-Water-Benzene system
 Verify Props. Set
4a. Property Sets
W23

4a. Property Sets

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 Contact@ChemicalEngineeringGuy.com

Aspen Plus - Physical Properties (1 of 2) (Slideshare)

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