The document discusses Aspen Plus and its physical property methods. It covers topics such as component specification, property methods, property sets, analysis tools, data regression, property estimation, and applications. Property methods include ideal, activity, equation of state, and special models. Parameters include pure component and binary interaction parameters. The document provides an overview of using Aspen Plus to model physical properties of pure components, binary mixtures, and more complex systems.
3. a) Component Types
Conventional
Solids
Nonconventional
Henry Components
All other Components
b) Component Groups
c) Component Databases
APV88 PURE32
Solids
Aqueous
Inorganic
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4. 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
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6. a) Pure Property
b) PT Envelope
c) Binary Systems
d) Mixtures
e) Ternary Systems
f) Residual Curves
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7. a) NIST (TDE) & DeChema
b) Data Input
c) Regression with Data
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8. a) Property Estimation
b) User Defined Component Wizard
Via Molecule Editor
Via Property Estimation
NC Props
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9. Thermodynamic Applications
Testing Models
EOS vs. EOS
Activity vs. activity
EOS vs. Activity
VLE
LLE
VLLE
Analysis, Estimation, Regression
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10. a) Flash Separation
b) Liquid-Liquid Extraction
c) Distillation Unit
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12. 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
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13. Chemical Engineering Basics
Physical Chemistry
Transport Phenomena
Process & Equilibrium Thermodynamics
Aspen Plus Version 7 at least
Aspen Plus – Basic Skills
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14. Chemical Engineers
Process Engineers
Chemists
Thermo-related field
Students related to engineering fields
Teachers willing to learn more about process simulation
Petrochemical Engineers
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15. Correctly select a Method Property
Physical Property Environment Process Simulation
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16. This is a quick review from basic course
Opening/Saving Simulations
Physical Property Environment
Setup & Results
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For more information:
“FREE” Aspen Plus getting started
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17. VIDEO
Explain all folders under Properties
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18. VIDEO –
Explain the “SETUP”
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19. 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.
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•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.
20. Set a “LABSET”
Use of convenient units…
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23. a) Component Types
Conventional
Solids
Nonconventional
Henry Components
All other Components
b) Component Groups
c) Component Databases
APV88 PURE32
Solids
Aqueous
Inorganic
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24. Conventional
Nonconventional
Henry Components
Assay/Blend/Pseudocomponent** Oil&Gas
Electrolytes**
Solids**
UNIFAC Component**
Hypothetical Liquid**
Polymer/Oligomer/Segment**
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** Not the scope of course
Check out SPECIFIC Courses
2a. Component Types
25. 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.
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2a. Component Types
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26. Add the following components (CONVENTIONAL)
Direct Input
Water
CO2
Search:
Begins with Diethyl-ketone
Contains Nitrogen
Equals Argon
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2a. Component Types
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27. Add the following components (SOLIDS)
Direct Input
Silver
Search:
Begins with Copper
Contains Nitrogen
Equals Iron
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2a. Component Types
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28. 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!
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2a. Component Types
29. 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.
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2a. Component Types
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30. Ensure we are using
Setup Calculation Options Reactions Activity coefficient basis Mixed-Solvent
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2a. Component Types
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31. Add the following:
Condensable
H2O
Ethanol
Acetone
Non-condensable
CO2
N2
O2
CH4
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Henry’s constant & Parameters will be seen in further sections (Method + Binary parameters)
2a. Component Types
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33. 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.
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2b. Component Groups
34. 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
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2b. Component Groups
35. Create by LIST:
Condensable (H2O, ethanol, acetone)
Non-condensable (CO2, N2, O2, CH4)
Create by Ranges
From Water to Acetone
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2b. Component Groups
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36. 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).
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2c. Component Databases
37. 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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2c. Component Databases
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40. AP = Aspen Plus
V88= Version 8.8
Pure 32 Pure components
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2c. Component Databases
41. 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.
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2c. Component Databases
42. 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
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2c. Component Databases
43. 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
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2c. Component Databases
44. 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.
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2c. Component Databases
45. 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.
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2c. Component Databases
46. 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.
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2c. Component Databases
47. Selecting a specific Databank
Get ETHYLENE
Go to help
Read “Ethylene Databank”
Read “Ethylene Component Databank”
Add Databank
Add Ethylene Components…
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2c. Component Databases
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48. Aspen Plus File Options Property Basis increase/decrease order
For Pure / Binary Component Data
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2c. Component Databases
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50. 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
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52. 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.
53. 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
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Of both:
- Pure
- Mixture mixing rules
3a. Property Method
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54. 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
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3a. Property Method
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55. 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
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3a. Property Method
56. 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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57. Toluene = nonpolar
Benzene = nonpolar
Similar sizes, groups
Ideal?
YES
3a. Property Method
58. 95% approx
Water = polar
Ethanol = polar
Similar sizes, groups
Intermolecular interactions!
yes
Ideal?
Mostly
Considered REAL solution
Azeotrope formation!
3a. Property Method
59. NRTL
We need to use different models in order to fit
the best
Real Data will be of great help
3a. Property Method
60. 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
61. Ideal Gas – Ideal Solution
Ideal Model
Ideal Gas – Real Solution
Liquid-Liquid interaction
Activity based (polar components)
Real Gas – Ideal Solution
Real Gas interactions
Equation of State based (nonpolar components)
Real Gas – Real Solution
Both: Liquid-Liquid interaction & Real Gas interactions
Predective Models
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3a. Property Method
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62. Ideal Gas – Ideal Solution
Ideal Model
Ideal Gas – Real Solution
Liquid-Liquid interaction
Activity based (polar components)
Real Gas – Ideal Solution
Real Gas interactions
Equation of State based (nonpolar components)
Real Gas – Real Solution
Both: Liquid-Liquid interaction & Real Gas interactions
Predective Models
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3a. Property Method
63. 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
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3a. Property Method
64. 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)
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3a. Property Method
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65. Good fit Model:
Propane – Butane System
P = 1 atm
Bad quality fit Model:
Water – Phenol
P = 1 atm
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3a. Property Method
W08
68. www.ChemicalEngineeringGuy.com
3a. Property Method
Bad Fit!
W08
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70. Ideal Gas – Ideal Solution
Ideal Model
Ideal Gas – Real Solution
Liquid-Liquid interaction
Activity based (polar components)
Real Gas – Ideal Solution
Real Gas interactions
Equation of State based (nonpolar components)
Real Gas – Real Solution
Both: Liquid-Liquid interaction & Real Gas interactions
Predective Models
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3a. Property Method
71. Van Laar
WILSON
NRTL
UNIQUAC
UNIFAC
HENRY’s Law
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3a. Property Method
72. 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).
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3a. Property Method
73. Margules
Van Laar
WILSON
NRTL
UNIQUAC
UNIFAC
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3a. Property Method
74. www.ChemicalEngineeringGuy.com
3a. Property Method
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76. www.ChemicalEngineeringGuy.com
Very basic one…
Based on excess Gibbs free energy:
The activity coefficient for 2 species:
3a. Property Method
Coefficients:
A12, A21 are empirically obtained
77. www.ChemicalEngineeringGuy.com
Derived from Van der Waals Equation
Based on excess Gibbs free energy:
The activity coefficient for 2 species:
3a. Property Method
Coefficients:
A12, A21 are empirically obtained
79. www.ChemicalEngineeringGuy.com
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:
A12, A21 are empirically obtained
81. www.ChemicalEngineeringGuy.com
3a. Property Method
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83. www.ChemicalEngineeringGuy.com
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
86. www.ChemicalEngineeringGuy.com
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.
88. www.ChemicalEngineeringGuy.com
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
89. www.ChemicalEngineeringGuy.com
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.
90. www.ChemicalEngineeringGuy.com
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.
92. 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!
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3a. Property Method
W09
93. www.ChemicalEngineeringGuy.com
Van Laar Wilson
NRTL
Ideal
UNIFAC UNIQUAC
W09
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94. Ideal Gas – Ideal Solution
Ideal Model
Ideal Gas – Real Solution
Liquid-Liquid interaction
Activity based (polar components)
Real Gas – Ideal Solution
Real Gas interactions
Equation of State based (nonpolar components)
Real Gas – Real Solution
Both: Liquid-Liquid interaction & Real Gas interactions
Predective Models
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3a. Property Method
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97. 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
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3a. Property Method
100. www.ChemicalEngineeringGuy.com
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.
101. www.ChemicalEngineeringGuy.com
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.
102. www.ChemicalEngineeringGuy.com
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.
103. Flashing of alkanes
Flow (C1-C5) (20% mol each)
T = 25°C at P = 15 atm
Select between:
IDEAL
LKP
Peng Robinson
SRK
Compare!
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3a. Property Method
W10
105. Ideal Gas – Ideal Solution
Ideal Model
Ideal Gas – Real Solution
Liquid-Liquid interaction
Activity based (polar components)
Real Gas – Ideal Solution
Real Gas interactions
Equation of State based (nonpolar components)
Real Gas – Real Solution
Liquid-Liquid interaction & Real Gas interactions
Predective Models
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3a. Property Method
107. 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
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3a. Property Method
W11
109. Choose between:
Ideal Gas – Ideal Solution
Ideal Gas – Real Solution
Real Gas – Ideal Solution
Real Gas – Real Solution
Which one should we choose!?
How to know?!
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3a. Property Method
111. www.ChemicalEngineeringGuy.com
3a. Property Method
SRK
NRTL
IDEAL
W12
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112. 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
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3a. Property Method
114. 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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115. www.ChemicalEngineeringGuy.com
3a. Property Method
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116. 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
117. 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
118. “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
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3a. Property Method
119. www.ChemicalEngineeringGuy.com
Select the type of component system:
•Chemical system
•Hydrocarbon system
•Special
•Water only
•Amines
•Sour wáter
•carboxylic acid
•HF
•Electrolyte
•Refrigerants
3a. Property Method
120. Select the best “Property Method” according to Method Assistant
Hydrocarbons
Water/Acids/Glycols
Haber Process
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3a. Property Method
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121. www.ChemicalEngineeringGuy.com
ADD IMAGE OF SIMULATION HERE
3a. Property Method
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122. www.ChemicalEngineeringGuy.com
ADD IMAGE OF SIMULATION HERE
3a. Property Method
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123. www.ChemicalEngineeringGuy.com
3a. Property Method
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124. Select the best “Property Method” according to Method Assistant
Mineral/Metallurgy (copper ions)
Petrochemical
Ammonia/Haber process
Natural Gas
Polymerization
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3a. Property Method
W14
125. You can always Modify the Property Method:
EOS equation
Gamma values
Poynting Corrections
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3a. Property Method
126. Water NRTL
Modify NRTL
Original
Vapor EOS = ESIG
(Equation of State Ideal Gas)
Modified
Vapor EOS = ESPR
(Equation of State Peng Robinson)
Compare
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128. 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:
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3b. Parameters
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129. Pure component parameters
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3b. Parameters
130. 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
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3b. Parameters
132. 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
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3b. Parameters
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133. Retrieve Parameters from “Pure” components
Water NRTL
Ethanol NRTL
CO2 Henry NRTL
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3b. Parameters
W16
134. 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
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3b. Parameters
135. From previous example…
The Wilson model requires:
For each pair!
Typically, they are NOT symmetrical
i.e. Aij is not Aji
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3b. Parameters
137. 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
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3b. Parameters
138. www.ChemicalEngineeringGuy.com
After Estimation
3b. Parameters
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139. 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.
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3b. Parameters
140. For a system:
Water
Ethanol
MTBE
Butane
Acetone
Select:
NRTL
PR
WILSON
Calculate missing parameters by
Estimate missing parameters by UNIFAC
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3b. Parameters
W18
141. Getting Regression info
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3b. Parameters
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142. 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
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3b. Parameters
143. From previous Workshop;
Water/Ethanol
CO2
Retrieve Binary Parameters for
Henry’s Law
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3b. Parameters
W19
144. 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…
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3b. Parameters
146. Method Set of Models
Model Equations/Process in order to get given properties
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• 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
148. 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.
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3c. Method Calculation & Routes
149. 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
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3c. Method Calculation & Routes
158. 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
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4a. Property Sets
159. Prop Sets. For “Chemical SI Units” Template
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HXDESIGN
VLE
4a. Property Sets
160. 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
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4a. Property Sets
161. 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
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4a. Property Sets
163. Open a NEW simulation
Select “Chemical” Template
Verify Prop Sets.
Run a flash:
CO2, CH4, C2, C4, water
Verify property results from Props. Set
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4a. Property Sets
W22
164. Ensure all “equilibrium” props are present.
Fugacity
Activity
Vapor/liquid
Run:
Ethanol-Water-Benzene system
Verify Props. Set
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4a. Property Sets
W23