COSMOSPACE: Alternative to conventional activity-coefficient models

Andreas Klamt, Gerard J.P. Krooshof, R. Taylor

    Research output: Contribution to journalArticleAcademic

    84 Citations (Scopus)

    Abstract

    An analytical solution, COSMOSPACE, to the statistical thermodynamics of a model of pairwise interacting surfaces, is presented. This solution was initially developed for the a priori prediction model COSMO-RS in an implicit form. A comparison of COSMOSPACE with UNIQUAC and with the quasi-chemical theory of Guggenheim reveals the conditions under which the models yield similar results and when they differ very considerably. It is shown that COSMOSPACE is in extremely good agreement with Monte-Carlo simulations for some lattice fluids (where UNIQUAC is particularly poor). The ability of COSMOSPACE to provide good fits to experimental data is shown for three binary mixtures including ethanol-cyclohexane, where UNIQUAC incorrectly predicts a liquid-liquid phase separation.
    Original languageUndefined
    Pages (from-to)2332-2349
    JournalAIChE journal
    Volume48
    Issue number10
    DOIs
    Publication statusPublished - 2002

    Keywords

    • IR-71836

    Cite this

    Klamt, Andreas ; Krooshof, Gerard J.P. ; Taylor, R. / COSMOSPACE: Alternative to conventional activity-coefficient models. In: AIChE journal. 2002 ; Vol. 48, No. 10. pp. 2332-2349.
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    abstract = "An analytical solution, COSMOSPACE, to the statistical thermodynamics of a model of pairwise interacting surfaces, is presented. This solution was initially developed for the a priori prediction model COSMO-RS in an implicit form. A comparison of COSMOSPACE with UNIQUAC and with the quasi-chemical theory of Guggenheim reveals the conditions under which the models yield similar results and when they differ very considerably. It is shown that COSMOSPACE is in extremely good agreement with Monte-Carlo simulations for some lattice fluids (where UNIQUAC is particularly poor). The ability of COSMOSPACE to provide good fits to experimental data is shown for three binary mixtures including ethanol-cyclohexane, where UNIQUAC incorrectly predicts a liquid-liquid phase separation.",
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    year = "2002",
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    Klamt, A, Krooshof, GJP & Taylor, R 2002, 'COSMOSPACE: Alternative to conventional activity-coefficient models' AIChE journal, vol. 48, no. 10, pp. 2332-2349. https://doi.org/10.1002/aic.690481023

    COSMOSPACE: Alternative to conventional activity-coefficient models. / Klamt, Andreas; Krooshof, Gerard J.P.; Taylor, R.

    In: AIChE journal, Vol. 48, No. 10, 2002, p. 2332-2349.

    Research output: Contribution to journalArticleAcademic

    TY - JOUR

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    AU - Klamt, Andreas

    AU - Krooshof, Gerard J.P.

    AU - Taylor, R.

    PY - 2002

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    AB - An analytical solution, COSMOSPACE, to the statistical thermodynamics of a model of pairwise interacting surfaces, is presented. This solution was initially developed for the a priori prediction model COSMO-RS in an implicit form. A comparison of COSMOSPACE with UNIQUAC and with the quasi-chemical theory of Guggenheim reveals the conditions under which the models yield similar results and when they differ very considerably. It is shown that COSMOSPACE is in extremely good agreement with Monte-Carlo simulations for some lattice fluids (where UNIQUAC is particularly poor). The ability of COSMOSPACE to provide good fits to experimental data is shown for three binary mixtures including ethanol-cyclohexane, where UNIQUAC incorrectly predicts a liquid-liquid phase separation.

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