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

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.