The conventional Gibbs-Duhem integration method is very convenient for the prediction of phase equilibria of both pure components and mixtures. However, it turns out to be inefficient. The method requires a number of lengthy simulations to predict the state conditions at which phase coexistence occurs. This number is not known from the outset of the numerical integration process. Furthermore, t...

in this work, a more accurate prediction of liquid evaporation flux has been achieved. the statistical rate theory approach, which is recently introduced by ward and fang and exact estimation of vapor pressure in the layer adjacent to the liquid–vapor interface have  been used for prediction of this flux. firstly, the existence of an equilibrium layer adjacent to the liquid-vapor interface is c...

It is often difficult to determine the solid-liquid transition by conventional simulation techniques because of the computational challenges posed by two dense phases. Hansen and Verlet [Han69] reported the first molecular simulation results for solid-liquid phase coexistence. They used a thermodynamic integration algorithm that involves the accurate evaluation of free energies. The widely used...