Computer simulation results for thermodynamic excess properties in fluid mixtures: I. Effects of atomic size in simple mixtures

This paper reports results from isothermal-isobaric molecular dynamics simulations of binary mixtures of Lennard-Jones fluids. The simulations were performed at several component size ratios in the range 1 ˇ- σ BB /σ AA ˇ- 2 and at three pressures. The principal results reported here are excess Gibbs free energies g E , excess volumes v E , and excess enthalpies h E . These new results do not coincide with previous Lennard-Jones simulations because of the extensive size and pressure ranges studied and because of the accuracy attained in the values for g E . The simulation data are used to test a recent revision of thermodynamic perturbation theory based on hard-sphere mixtures.