Effect of three-body interactions on the vapor-liquid phase equilibria of binary fluid mixtures |
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Authors: | Wang Liping Sadus Richard J |
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Institution: | Centre for Molecular Simulation, Swinburne University of Technology, PO Box 218 Hawthorn, Victoria 3122, Australia. |
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Abstract: | Gibbs-Duhem Monte Carlo simulations are reported for the vapor-liquid phase coexistence of binary argon+krypton mixtures at different temperatures. The calculations employ accurate two-body potentials in addition to contributions from three-body dispersion interactions resulting from third-order triple-dipole interactions. A comparison is made with experiment that illustrates the role of three-body interactions on the phase envelope. In all cases the simulations represent genuine predictions with input parameters obtained independently from sources other than phase equilibria data. Two-body interactions alone are insufficient to adequately describe vapor-liquid coexistence. In contrast, the addition of three-body interactions results in very good agreement with experiment. In addition to the exact calculation of three-body interactions, calculations are reported with an approximate formula for three-body interactions, which also yields good results. |
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