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Abstract: A set of molecular models for 78 pure substances from prior work is taken asa basis for systematically studying vapor-liquid equilibria VLE in ternarysystems.All 33 ternary mixtures of these 78 components for which experimentalVLE data is available are studied by molecular simulation. The mixture modelsare based on the modified Lorentz-Berthelot combining rule that contains onebinary interaction parameter which was adjusted to a single experimental binaryvapor pressure of each binary subsystem in prior work.No adjustment to ternarydata is carried out. The predictions from the molecular models of the 33ternary mixtures are compared to the available experimental data.In almost allcases, the molecular models give excellent predictions of the ternary mixtureproperties.



Autor: Y.-L. Huang, J. Vrabec, H. Hasse

Fuente: https://arxiv.org/







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