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Reparameterization of COSMO-SAC for Phase Equilibrium Properties Based on Critically Evaluated Data

Published

Author(s)

Yauheni Paulechka, Vladimir Diky, Andrei F. Kazakov, Kenneth G. Kroenlein, Michael D. Frenkel

Abstract

COSMO-SAC model was re-parameterized using the critically evaluated data generated by the NIST ThermoData Engine for vapor-liquid equilibria, excess enthalpies for binary mixtures, and activity coefficients of components of binary mixtures. The calculated -profile library contained 897 individual compounds. The temperature-dependent -profiles included contributions of up to 40 conformers or enantiomers of a molecule. Splitting of the H-bonding -profiles into OH- and non-OH-parts decreased the root-mean square deviation from the experimental data points by about 10 % compared to the model using one H-bonding parameter. The original UNIFAC model demonstrated comparable performance with the more advanced COSMO-SAC variation. The problems of evaluation of uncertainties for parameters of the model and the predicted values are discussed.
Citation
Journal of Chemical and Engineering Data

Keywords

physicochemical properties of liquids, activity coefficients, predictive methods, COSMO

Citation

Paulechka, Y. , Diky, V. , Kazakov, A. , Kroenlein, K. and Frenkel, M. (2015), Reparameterization of COSMO-SAC for Phase Equilibrium Properties Based on Critically Evaluated Data, Journal of Chemical and Engineering Data, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=918682 (Accessed February 22, 2024)
Created September 25, 2015, Updated February 19, 2017