COMPUTER-SIMULATIONS OF AQUEOUS-ELECTROLYTE SOLUTION METAL INTERFACES

The results of several Molecular Dynamics simulations are reported whe re an aqueous LiI solution is in contact with a Pt(100) surface. The f lexible BJH mater model is employed in the simulations and the ion-wat er, platinum-water and platinum-ion potentials are derived from molecu lar orbital calculations. It is shown that the structural and dynamica l 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.