Abstract:The activity fraction expanded ensemble (AFEE) simulation technique has been extended to predict the vapor− liquid coexistence behavior of binary mixtures of molecular fluids. The systems of molecular mixtures studied are thiophene−nhexane (a mixture of an aromatic compound with a n-alkane) and methane−n-hexane (mixture of n-alkanes with significant difference in size). Comparison with results from the grand canonical transition matrix Monte Carlo method and experimental data available in the literature has al… Show more
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