Computer modeling of the liquid–vapor interface of an associating Lennard-Jones fluid

Abstract

Monte Carlo and molecular dynamics methods have been used to investigate the influence of chemical association on the structure and thermodynamic properties of the liquid–vapor interface of dimerizing Lennard-Jones fluids. The molecular dynamics simulations have been carried out to obtain the surface tension for the so-called pseudo-mixture model of an associating fluid. The simulation data are also compared with the results of theoretical calculations, based on a density functional approach.