Aspen Physical Property System - Physical Property Models

Parameter Symbol Default MDS Lower
Name/Element
Limit
94 2 Thermodynamic Property Models
Upper
Limit
Units
CSACVL V i — x — — VOLUME (Å 3 )
SGPRF1 A i p i(1-12) — x — — —
SGPRF2 A i p i(13-24) — x — — —
SGPRF3 A i p i(25-36) — x — — —
SGPRF4 A i p i(37-48) — x — — —
SGPRF5 A i p i(49-51) — x — — —
Option Codes
The primary version of COSMO-SAC is the model by Lin and Sandler (2002).
Two other versions are available using an option code, as detailed in the table
below:
Option Description
Code
1 COSMO-SAC model by Lin and Sandler (2002)
2 COSMO-RS model by Klamt (1995)
3 Lin and Sandler model with modified exchange energy (Lin
et al., 2002)
References
A. Klamt, "Conductor-like Screening Model for Real Solvents: A New Approach
to the Quantitative Calculation of Solvation Phenomena," J. Phys. Chem. 99,
2224 (1995).
S.-T. Lin, P. M. Mathias, Y. Song, C.-C. Chen, and S. I. Sandler,
"Improvements of Phase-Equilibrium Predictions for Hydrogen-Bonding
Systems from a New Expression for COSMO Solvation Models," presented at
the AIChE Annual Meeting, Indianapolis, IN, 3-8 November (2002).
S.-T. Lin and S. I. Sandler, "A Priori Phase Equilibrium Prediction from a
Segment Contribution Solvation Model," Ind. Eng. Chem. Res. 41, 899
(2002).
E. Mullins, et al. "Sigma-Profile Database for Using COSMO-Based
Thermodynamic Methods," Ind. Eng. Chem. Res. 45, 4389 (2006).
Electrolyte NRTL Activity Coefficient Model
(GMENRTL)
The Electrolyte NRTL activity coefficient model (GMENRTL) is a versatile
model for the calculation of activity coefficients. Using binary and pair
parameters, the model can represent aqueous electrolyte systems as well as
mixed solvent electrolyte systems over the entire range of electrolyte
concentrations. This model can calculate activity coefficients for ionic species
and molecular species in aqueous electrolyte systems as well as in mixed
solvent electrolyte systems. The model reduces to the well-known NRTL
model when electrolyte concentrations become zero (Renon and Prausnitz,
1969).