Determination of Thermodynamic Excess Properties of Mixtures from Computer Simulation

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Abstract
This paper reports excess Gibbs free energy, excess enthalpy, and excess volume from isothermal-isobaric molecular dynamics simulations of binary Lennard-Jones mixtures at κ T/∊ = 2, pσ3/∊ = 2.5, for three parameter ratios, ∊ BB /∊ AA = 1 and σ BB /σ AA = 1.5, ∊ BB /∊ AA = 1.5 and σ BB /σ AA = 1, ∊ BB /∊ AA = 1.5 and σ BB /σ AA = 1.5, and at different concentrations, xA = 0.02, 0.05, 0.1, 0.25, 0.5, 0.75, 0.9, 0.95, and 0.98. The density range is between 0.25 < ρ∗ < 0.75. The excess Gibbs free energies were determined by fitting the differences in residual chemical potentials, which were evaluated by using the ‘fA – fB sampling’ method. The results showed very good agreement with literature data.