Computer simulation results for thermodynamic excess properties in fluid mixtures II. Effects of energy parameter differences in simple binary mixtures

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Abstract
This paper reports results from isothermal-isobaric molecular dynamics simulations of binary mixtures of Lennard-Jones fluids. The simulations were performed for size-parameter ratios in the range 1ˇ-σ BB /σ AA ˇ-1·5 and energy-parameter ratios 1ˇ-ε BB /ε AA ˇ-2. The principal results are excess Gibbs free energies, excess enthalpies, and excess volumes, which are used to test a first-order perturbation theory based on hard sphere mixtures.