Phase equilibra in binary Lennard-Jones mixtures: phase diagram simulation

Abstract

A three-box version of the Gibbs ensemble Monte Carlo method was used to determine the phase diagram type of several binary mixtures of one-centre Lennard-Jones particles. The method can be used to establish a direct link between the intermolecular potential modelling the interactions in a given system and its fluid phase diagram, without the knowledge of the corresponding equation of state governing its ρVT behaviour. As an example of the application of the method, closed-loop behaviour in an isotropic system could be found using a set of Lennard-Jones parameters exhibiting a cross-interaction diameter with a negative deviation from the Lorentz—Berthelot combination rule.