Computer simulations of aqueous electrolyte solution/metal inferfaces

Abstract

The results of several Molecular Dynamics simulations are reported where an aqueous LiI solution is in contact with a Pt(100) surface. The flexible BJH water model is employed in the simulations and the ion-water, platinum-water and platinum-ion potentials are derived from molecular orbital calculations. It is shown that the structural and dynamical properties of the ions in the adsorbed water layer are significantly different from those in the bulk region and that the influence of the metal walls does not extend significantly beyond the first layer.