Molecular Simulation of Phase Equilibria for Water−n-Butane and Water−n-Hexane Mixtures
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Monte Carlo simulations were performed to obtain the Henry's law constants of n-butane and n-hexane in water and of water in n-hexane at different temperatures. Literature intermolecular potential functions optimized to the pure component vapor - liquid coexistence properties were used for the calculations. The Widom test-particle insertion technique was used for the infinite dilution properties of water in n-hexane. This methodology becomes impractical for large solute molecules in dense solvents. A combination of Widom insertions of a small weakly interacting molecule and expanded ensemble simulations was used to determine the Henry's law constants of n-butane and n-hexane in water. As the hydrocarbon size increased, simulation results were found to deviate from experimental data. These deviations are likely due to limitations of the potential models employed.
author list (cited authors)
Boulougouris, G. C., Errington, J. R., Economou, I. G., Panagiotopoulos, A. Z., & Theodorou, D. N.