Multipolar electrolyte solution models. I. Computer simulation of the charged and dipolar hard sphere mixture

Abstract

Mixtures of charged and dipolar hard spheres are studied using Monte Carlo computer simulation. The dependence of pair correlations and thermodynamic and static dielectric properties on ionic concentration and charge are examined at fixed total density. Approximate solutions of the Ornstein–Zernicke integral equation are tested by comparison. Analyses of solvation structure and ion clustering are made. A solubility limit is observed and large ion clusters above and below this limit form chains of alternating sign. Orientational order and compactness in the solvation sphere are diminished near this limit relative to both higher and lower concentrations.