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

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. (C) 2003 American Institute of Physics.