Determination of Vapor-Liquid Equilibria Using Hybrid Monte Carlo Wang-Landau Simulations In the Isothermal-Isobaric Ensemble

Because of the large temperatures and pressures involved, the experimental determination of the vapor-liquid equilibria and of the critical properties of metals is fraught with difficulties. We show in this work how we determine these properties for a metal using Hybrid Monte Carlo Wang-Landau simulations in the isothermal-isobaric ensemble on the example of copper. We use a many-body potential, known as the quantum corrected Sutton-Chen embedded atom model, to model the interactions between Cu atoms. We also discuss recent applications of this method to the determination of the vapor-liquid equilibria of molecular fluids, such as e.g. branched alkanes.