Monte Carlo calculation of thermodynamic properties of binary mixtures of Lennard-Jones (12-6) liquids

Abstract

Calculations have been carried out for binary equimolar mixtures of Lennard-Jones (12-6) liquids conforming to the combination rules ε₁₂ ² = ε₁₁ε₂₂ and 2σ₁₂ = σ₁₁ + σ₂₂. The results cover the parameter range with at 97 K and 117 K; they include free energies, enthalpies, volumes and chemical potentials. The effect of small deviations from the combination rules is examined and comparisons are carried out with the predictions of the van der Waals 1- and 2-fluid theories and with experimental data for 9 real mixtures.