Computational and Physical Performance of a Modified PC-SAFT Equation of State for Highly Asymmetric and Associating Mixtures

Two modifications to perturbed-chain statistical associating fluid theory are proposed which simplify the calculation of phase-equilibrium properties for nonassociating and associating systems, polymers, and simple molecules without loss of accuracy. A simple linear extrapolation scheme is proposed...

Full description

Saved in:
Bibliographic Details
Published in:Industrial & engineering chemistry research 2003-03, Vol.42 (5), p.1098-1105
Main Authors: von Solms, Nicolas, Michelsen, Michael L, Kontogeorgis, Georgios M
Format: Article
Language:English
Subjects:
Chemical thermodynamics
Chemistry
Exact sciences and technology
General and physical chemistry
General. Theory
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Two modifications to perturbed-chain statistical associating fluid theory are proposed which simplify the calculation of phase-equilibrium properties for nonassociating and associating systems, polymers, and simple molecules without loss of accuracy. A simple linear extrapolation scheme is proposed to obtain parameters for linear alkanes up to polyethylene. It is shown that computing times are greatly reduced using these modifications and compare favorably with traditional equations of state for nonassociating and associating systems.
ISSN:0888-5885
1520-5045
DOI:10.1021/ie020753p