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...

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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
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Chemical thermodynamics
Chemistry
Exact sciences and technology
General and physical chemistry
General. Theory
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description 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.
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source American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
subjects Chemical thermodynamics
Chemistry
Exact sciences and technology
General and physical chemistry
General. Theory
title Computational and Physical Performance of a Modified PC-SAFT Equation of State for Highly Asymmetric and Associating Mixtures
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