Reparameterization of COSMO-SAC for Phase Equilibrium Properties Based on Critically Evaluated Data
Yauheni Paulechka, Vladimir Diky, Andrei F. Kazakov, Kenneth G. Kroenlein, Michael D. Frenkel
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.
, Diky, V.
, Kazakov, A.
, Kroenlein, K.
and Frenkel, M.
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)