Molecular dynamics simulations of the liquid-vapor interface of a molten salt. I. Influence of the interaction potential

The structural properties of the liquid-vapor interface of simple molten salt were studied and surface tension γ was calculated using molecular dynamics simulations. The way that long-ranged interactions were treated and the effect on the calculated surface tension of different terms in the interionic potential were analyzed. The dependence of γ on the truncation of dispersion interactions, inclusion of polarization effects and boundary conditions employed in the Ewald summations of Coulomb interactions were analyzed. It was noticed that an Ewald summation of dispersion interactions was necessary to avoid substantial truncation effects