Themodynamic Model Selection For CHEMCAD

Chemical Process Simulation - ChemCAD
Thermodynamic
Thermodynamic
• Type of solutions/Classification of solution

• Recommendations for selection of thermodynamics model
- Equations of state (Hydrocarbons)
- Activity coefficients model (Chemicals)
- Electrolyte model (Electrolyte)
- Special models
• Workshop
Type of Solutions
IDEAL
Uniform-sized molecules are randomly located.
REGULAR
Different sized molecules are randomly located.
NON-IDEAL (POLAR)
Molecules are segregated by type in very strong
clusters.
H+ H H
H H
ELECTROLYTES Cl- H+
Molecules may ionize in solution. Cl- H H
H H
Thermodynamic Model Selection
◎ IDEAL Solution - Vapor Pressure

- Equation of State
◎ REGULAR Solution - Equation of State
◎ POLAR Solution - Activity Coefficient Model
◎ ELECTROLYTES Solution - Electrolytes Model

◎ POLYMER Solution - Polymer Model
K-Value Options
◎ IDEAL Solution — Pure component
Vapor Pressure Pure component
◎ REGULAR Solution — Hydrocarbons ---- Equation of State

Soave-Redlich-Kwong High-moderate P& T’s Hydrocarbon
Chao-Seader High-moderate P& T’s Hydrocarbon
Peng-Robinson High-moderate P& T’s Hydrocarbon
API Soave High-moderate P& T’s Hydrocarbon
Grayson Streed Moderate P& T’s Hydrocarbon
Maxwell-Bonnell K-Charts Low Pressure, Heavy Hydrocarbon
K-Value Options
◎ NON-IDEAL (POLAR) Solution — Chemicals

UNIFAC T=275-475K, P=0-4 atm VLE,LLE,Predictive
UNIQUAC Highly non-ideal VLE,LLE
NRTL Highly non-ideal, VLE,LLE
Wilson Highly non-ideal, VLE
T. K. Wilson Highly non-ideal, VLE,LLE
Hiranuma(HRNM) Highly non-ideal, VLE,LLE
Wilson Salt Non-ideal solutions with salts dissolved
Margules Highly non-ideal, VLE,LLE (4 suffix)
Van Laar Moderately non-ideal
Regular Solution Moderately non-ideal (Predictive)
Modified SRK (4 parameters) Polar compounds in regular solutions

Predictive SRK Polar components in non-ideal solutions.
better than UNIFAC at high pressures
EDC, SAFT
K-Value Options
◎ ELECTROLYTES Solution
Amines (MEA, DEA) Gas sweetening

Sour Water Acid Gases and NH3 dissolved in H2O
PPAQ General, but electrolyte system is most common
application (HCl, NH3, HNO3)
Ideal
Pitzer
NRTL for electrolyte 1982
NRTL for electrolyte 1986
K-Value Options
◎ SPECIAL TECHNIQUES
Henry's Law Gases dissolved in Water
TSRK Methanol system; particularly with light gases
TEG Dehydration of hydrocarbon streams using
tri-ethylene-glycol
FLOR Flory-Huggins method for polymers
UPLM UNIFAC for polymers
ACTX User specified activity coefficients
Polynomials User K's
K Tables User K's
User-Added Subroutine User K's
K-Value Options
System K-model H-model
Ordinary SRK SRK

Hydrocarbons
Cryogenics PR PR
Crude CS, GS LK
Vacuum Crude ESSO LK
Power Combustion SRK SRK
Acids, Bases, Electrolytes Electrolytes Models SRK, HTSL

Chemicals Activity Coeff. Latent Heat
Activity Coefficient Models
Van Laar Margules UNIFAC NRTL UNIQUAC Wilson
VLE Yes Yes Yes Yes Yes Yes
LLE No Yes Yes Yes Yes No
Accuracy Good Good Good Very Good Very Good Best
Simplicity Simple Simple Complex Complex Complex Complex
Calculation Fast Fast Slow Slow Slow Slow
BIPs - - - Need Need Need

H-Value Options
K-value H-value K-value H-value

SRK SRK VANL LATE
PR PR MARG LATE
BWRS BWRS REGU SRK
APIS SRK AMMI AMMI
Grayson-Streed Lee-Kesler SOUR SRK
MSRK SRK TEG SRK
PSRK LATE TSRK SRK
ESSO Lee-Kesler PPAQ SRK or LATE
VAP LATENT FLOR LATENT
NRTL LATENT UPLM LATENT
UNIF LATENT T.K. Wilson LATENT
UNIQ LATENT Hiranuma(HRNM) LATENT
WILS LATENT ACTX LATENT
Thermodynamics Wizard
Define components, and set

max. amd min. pressures,
and temperatures, respectively
Bip data threshold : For activity

coeff. Model reference
Start
P< 1 atm
Check Class
No
K=GS K=ESSO
H=Latent Chemicals K=VAP NC=1
No
No H=LEEK H=LEEK
H=SRK Crude Oil
No
Amine K=Amine H-Amine
No
No No No Chemical No No No
Sour Polymer Electrolytes Chemical T<100F
P<200psi
K=Sour K=LPLM K=PPAQ, E-NRTL Check BIPs K=PSRK, ESD, SAFT K=PR K=SRK
H=Sour H=Latent H=SRK K=NRTL,Wilson,

H=Latent H=PR H=SRK
UNIQ, UNIF
HTSL
H=Latent
K Model Selection and Option
H Model Selection and Option
Workshop : Phase Equil. with Fugacity Correction
System: Methanol/Water, Fugacity correction (Y/N)

Results: Low pressure(1 atm)
High pressure(30atm)
Comment: Fugacity correction may be important at
relatively high pressure.
1 atm without fugacity correction 30 atm without fugacity correction
1 atm with fugacity correction

30 atm with fugacity correction
Workshop : Vapor Phase Association
System: Acetic Acid/Water, Vapor Phase Association(Y/N)
Results: With Vapor Phase Association and without
Vapor Phase Association
Conclusion: Organic acids in gas phase (forming dimer) needs
vapor phase association
Water and Acetic Acid
No Vapor Phase Association With Vapor Phase Association

Themodynamic Model Selection For CHEMCAD

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Chemical Process Simulation - ChemCAD

• Type of solutions/Classification of solution

◎ IDEAL Solution - Vapor Pressure

◎ POLAR Solution - Activity Coefficient Model

◎ ELECTROLYTES Solution - Electrolytes Model

◎ IDEAL Solution — Pure component

Vapor Pressure Pure component

◎ REGULAR Solution — Hydrocarbons ---- Equation of State

◎ NON-IDEAL (POLAR) Solution — Chemicals

Modified SRK (4 parameters) Polar compounds in regular solutions

Amines (MEA, DEA) Gas sweetening

System K-model H-model

Ordinary SRK SRK

Acids, Bases, Electrolytes Electrolytes Models SRK, HTSL

Van Laar Margules UNIFAC NRTL UNIQUAC Wilson

VLE Yes Yes Yes Yes Yes Yes

LLE No Yes Yes Yes Yes No

Accuracy Good Good Good Very Good Very Good Best

Simplicity Simple Simple Complex Complex Complex Complex

Calculation Fast Fast Slow Slow Slow Slow

BIPs - - - Need Need Need

K-value H-value K-value H-value

Define components, and set

Bip data threshold : For activity

H=SRK Crude Oil

Amine K=Amine H-Amine

H=Sour H=Latent H=SRK K=NRTL,Wilson,

System: Methanol/Water, Fugacity correction (Y/N)

1 atm with fugacity correction

No Vapor Phase Association With Vapor Phase Association

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