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

Nicolas von Solms; Michael Locht Michelsen; Georgios Kontogeorgis

doi:10.1021/ie020753p

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

Nicolas von Solms, Michael Locht Michelsen, Georgios Kontogeorgis

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

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.

Original language	English
Journal	Industrial & Engineering Chemistry Research
Volume	42
Issue number	5
Pages (from-to)	1098-1105
ISSN	0888-5885
DOIs	https://doi.org/10.1021/ie020753p
Publication status	Published - 5 Mar 2003

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

abstract = "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. ",

author = "{von Solms}, Nicolas and Michelsen, {Michael Locht} and Georgios Kontogeorgis",

year = "2003",

month = mar,

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publisher = "American Chemical Society",

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Computational and Physical Performance of a Modified PC-SAFT Equation of State for Highly Asymmetric and Associating Mixtures. / von Solms, Nicolas; Michelsen, Michael Locht; Kontogeorgis, Georgios.

In: Industrial & Engineering Chemistry Research, Vol. 42, No. 5, 05.03.2003, p. 1098-1105.

Research output: Contribution to journal › Journal article › Research › peer-review

TY - JOUR

T1 - Computational and Physical Performance of a Modified PC-SAFT Equation of State for Highly Asymmetric and Associating Mixtures

AU - von Solms, Nicolas

AU - Michelsen, Michael Locht

AU - Kontogeorgis, Georgios

PY - 2003/3/5

Y1 - 2003/3/5

N2 - 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.

AB - 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.

U2 - 10.1021/ie020753p

DO - 10.1021/ie020753p

M3 - Journal article

VL - 42

SP - 1098

EP - 1105

JO - Industrial & Engineering Chemistry Research

JF - Industrial & Engineering Chemistry Research

SN - 0888-5885

IS - 5

ER -