Vapor–liquid equilibria from molecular simulations using the algorithm in equation of state calculations

A molecular simulation methodology with the algorithm usually used in equation of state calculations for phase equilibrium is applied to calculations for vapor–liquid equilibria of Lennard–Jones binary mixtures. This method can determine a phase equilibrium of pure substances or multicomponent mixtures by performing a single simulation, and any kinds of methods to determine chemical potentials can be used. The calculations for vapor–liquid equilibria are performed by simulation, with results in agreement with those by a Gibbs ensemble method except near critical points for the mixtures. Good reproducibility of the simulation results by the proposed method is obtained.