MOLECULAR-DYNAMICS STUDIES OF ELECTROLYTE SOLUTION METAL INTERFACES

The results of Molecular Dynamics simulations of pure water near a Pt( 100) and a mercury surface as well as an aqueous LiI solution in conta ct with the Pt(100) surface are reported. The flexible BJH water model is employed in the simulations and the metal-water, ion-water and pla tinum-ion potentials are derived from molecular orbital calculations. It is shown that the structural and dynamical properties of water and the ions in the adsorbed water layer are significantly different from those in the bulk region.