Monte Carlo Simulations of Solvent Effects on Confined Electrolytes

摘要

Monte Carlo simulations are reported for 1: 1 electrolytes confined betweenelectrically charged and neutral surfaces. Both solvent and ions are modeled as hard spheres with hard sphere and Coulomb interactions. Density profiles of solvent and ions and electrostatic potential profiles are presented for electrolyte concentrations of 1 and 2M and for different cation sizes at 300K. Comparison of results at charged and neutral walls indicates that the density distribution of the solvent near a wall induces significant layering of ions and a decrease in the potential in the double layer. This layering effect cannot be captured in simulations of the conventional primitive model (PM) of the double layer.