Grand canonical Monte Carlo simulation of an electrolyte with a solvent primitive model

Abstract

Grand canonical ensemble Monte Carlo simulations of the solvent primitive model are reported for estimation of chemical potential values of bulk electrolytes. In this model, the solvent is represented by neutral hard spheres, and ions described by central point charged hard spheres interact with each other as if in a uniform dielectric medium. The pair distribution profiles, internal energy and excess chemical potential of ions are presented. The packing and exclusion effects contributed by the solvent are discussed, in contrast with the primitive model in which no solvent particles are present. Results are also compared with previous calculations of the hypernetted chain theory.