Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations

International audienceWe report the calculation of the surface tension of the liquid−vapor interface of alcohols by two-phase Monte Carlo simulations. The anisotropic united atom model (AUA4) extended to alcohol is applied here for the prediction of the surface tension for alcohols ranging from methanol to octan-1-ol and phenol. The surface tension is calculated using different mechanical and thermodynamic approaches with specific long-range corrections (LRC) used for each definition. Liquid−vapor coexistence curves are also determined from these two-phase simulations and compared with Monte Carlo simulations carried out in the Gibbs ensemble. These calculations represent a genuine test of transferability for this force field since the surface tension is not a property used in the adjustment procedure for the development of the parameters. The surface tension, saturated liquid densities, and critical points compare very well with experiments along the liquid−vapor saturation curve