MoInte Carlo Simulations of Binary Lennard–Jones Mixtures: A Test of the van der Waals One-Fluid Model

MoInte Carlo simulations in the canonical ensemble have been performed in the liquid and supercritical regions of a binary Lennard-Jones mixture with differences in size parameters of 6.4% and energy parameters of 37%. The results are compared with a recent fundamental equation of state employing the van der Waals one-fluid model and new simulation data at the corresponding state conditions of the pure Lennard-Jones fluid. The van der Waals one-fluid model describes the mixture properties well at high densities, while at low densities the predicted iInternal energies and isochoric heat capacities are too low.