A molecular simulation-based method for the estimation of activity coefficients for alkane solutions

Georgios Kontogeorgis, Voutsas Epaminondas, Tassios Dimitrios

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

In a recent study Sheng et al. (1995, A.I. Ch.E. J. 41 (10) 2306-2313) presented activity coefficients calculated by molecular simulation (MS) for athermal model polymer-solvent systems. Both activity coefficients of the monomeric solvent in the polymer (gamma(1)(infinity)) and of the polymer in the solvent (gamma(2)(infinity)) were calculated at infinite dilution conditions. The MS data cover a broad range of system asymmetry with respect to size in the area of oligomer-solvent mixtures (up to segment ratio 60/1 which corresponds to e.g. a system of n-heptane with nC(460)). The MS results were compared with classical and recently proposed free-volume (FV) activity coefficient models in order to conclude on the suitability of the models for phase equilibrium calculations for asymmetric systems. On the basis of the work by Sheng et al., extrapolation methods for estimating the activity coefficient of a solvent and that of a polymer in real solvent-polymer systems are developed here. The so-obtained MS-based activity coefficients are compared with experimental data (in the case of solvent activities) and with the predictions of various activity coefficients models (in the case of polymer activities). Copyright (C) 1996 Elsevier Science Ltd.
Original languageEnglish
JournalChemical Engineering Science
Volume51
Issue number12
Pages (from-to)3247-3255
ISSN0009-2509
DOIs
Publication statusPublished - 1996

Cite this

@article{eb3a1afce8fe44ffb11ef3be35be591b,
title = "A molecular simulation-based method for the estimation of activity coefficients for alkane solutions",
abstract = "In a recent study Sheng et al. (1995, A.I. Ch.E. J. 41 (10) 2306-2313) presented activity coefficients calculated by molecular simulation (MS) for athermal model polymer-solvent systems. Both activity coefficients of the monomeric solvent in the polymer (gamma(1)(infinity)) and of the polymer in the solvent (gamma(2)(infinity)) were calculated at infinite dilution conditions. The MS data cover a broad range of system asymmetry with respect to size in the area of oligomer-solvent mixtures (up to segment ratio 60/1 which corresponds to e.g. a system of n-heptane with nC(460)). The MS results were compared with classical and recently proposed free-volume (FV) activity coefficient models in order to conclude on the suitability of the models for phase equilibrium calculations for asymmetric systems. On the basis of the work by Sheng et al., extrapolation methods for estimating the activity coefficient of a solvent and that of a polymer in real solvent-polymer systems are developed here. The so-obtained MS-based activity coefficients are compared with experimental data (in the case of solvent activities) and with the predictions of various activity coefficients models (in the case of polymer activities). Copyright (C) 1996 Elsevier Science Ltd.",
author = "Georgios Kontogeorgis and Voutsas Epaminondas and Tassios Dimitrios",
year = "1996",
doi = "10.1016/0009-2509(95)00400-9",
language = "English",
volume = "51",
pages = "3247--3255",
journal = "Chemical Engineering Science",
issn = "0009-2509",
publisher = "Pergamon Press",
number = "12",

}

A molecular simulation-based method for the estimation of activity coefficients for alkane solutions. / Kontogeorgis, Georgios; Epaminondas, Voutsas; Dimitrios, Tassios.

In: Chemical Engineering Science, Vol. 51, No. 12, 1996, p. 3247-3255.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - A molecular simulation-based method for the estimation of activity coefficients for alkane solutions

AU - Kontogeorgis, Georgios

AU - Epaminondas, Voutsas

AU - Dimitrios, Tassios

PY - 1996

Y1 - 1996

N2 - In a recent study Sheng et al. (1995, A.I. Ch.E. J. 41 (10) 2306-2313) presented activity coefficients calculated by molecular simulation (MS) for athermal model polymer-solvent systems. Both activity coefficients of the monomeric solvent in the polymer (gamma(1)(infinity)) and of the polymer in the solvent (gamma(2)(infinity)) were calculated at infinite dilution conditions. The MS data cover a broad range of system asymmetry with respect to size in the area of oligomer-solvent mixtures (up to segment ratio 60/1 which corresponds to e.g. a system of n-heptane with nC(460)). The MS results were compared with classical and recently proposed free-volume (FV) activity coefficient models in order to conclude on the suitability of the models for phase equilibrium calculations for asymmetric systems. On the basis of the work by Sheng et al., extrapolation methods for estimating the activity coefficient of a solvent and that of a polymer in real solvent-polymer systems are developed here. The so-obtained MS-based activity coefficients are compared with experimental data (in the case of solvent activities) and with the predictions of various activity coefficients models (in the case of polymer activities). Copyright (C) 1996 Elsevier Science Ltd.

AB - In a recent study Sheng et al. (1995, A.I. Ch.E. J. 41 (10) 2306-2313) presented activity coefficients calculated by molecular simulation (MS) for athermal model polymer-solvent systems. Both activity coefficients of the monomeric solvent in the polymer (gamma(1)(infinity)) and of the polymer in the solvent (gamma(2)(infinity)) were calculated at infinite dilution conditions. The MS data cover a broad range of system asymmetry with respect to size in the area of oligomer-solvent mixtures (up to segment ratio 60/1 which corresponds to e.g. a system of n-heptane with nC(460)). The MS results were compared with classical and recently proposed free-volume (FV) activity coefficient models in order to conclude on the suitability of the models for phase equilibrium calculations for asymmetric systems. On the basis of the work by Sheng et al., extrapolation methods for estimating the activity coefficient of a solvent and that of a polymer in real solvent-polymer systems are developed here. The so-obtained MS-based activity coefficients are compared with experimental data (in the case of solvent activities) and with the predictions of various activity coefficients models (in the case of polymer activities). Copyright (C) 1996 Elsevier Science Ltd.

U2 - 10.1016/0009-2509(95)00400-9

DO - 10.1016/0009-2509(95)00400-9

M3 - Journal article

VL - 51

SP - 3247

EP - 3255

JO - Chemical Engineering Science

JF - Chemical Engineering Science

SN - 0009-2509

IS - 12

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