|Title:||Prediction of solid-liquid-gas equilibrium for binary mixtures of carbon dioxide + organic compounds from approaches based on the COSMO-SAC model||Authors:||Chen C.-Y.
|Keywords:||Carbon dioxide;COSMO-SAC;Modified Huron-Vidal mixing rule;Peng-Robinson equation of state;Solid-liquid-gas equilibrium;Wong-Sandler mixing rule||Issue Date:||2018||Journal Volume:||133||Start page/Pages:||318-329||Source:||Journal of Supercritical Fluids||Abstract:||
Six predictive approaches based on the Peng-Robinson (PR) equation of state (EOS), conductor-like screening model segment activity coefficient (COSMO-SAC), and mixing rules were applied to model solid-liquid-gas equilibrium for 21 binary mixtures of CO 2 and an organic compound. The accuracy of these approaches in predicting equilibrium temperatures at given pressures (635 experimental data with T = 220 ? 413.97 K and P = 0.05 ? 48.35 MPa), liquid phase compositions, and liquid molar volumes was examined and compared to provide an overview on their performance. The recently developed PR + COSMO-SAC EOS was found to be most accurate, with deviations of 6.25 K in temperature, 0.071 in liquid mole fraction, and 21% in liquid molar volume. The performance of these models can be very different for the solid containing different functional groups. Nevertheless, the PR + COSMO-SAC EOS could provide useful a priori predictions with only input of experimental heat of fusion and melting temperature of the solid. ? 2017 Elsevier B.V.
|Appears in Collections:||化學工程學系|
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