COMPUTER MODELING OF INTERFACES BETWEEN AQUEOUS AND METALLIC PHASES

The results of recent molecular dynamics simulations of pure water and aqueous solutions containing single ions in contact with metallic sur faces are reviewed. Water forms a densely packed, partially oriented l ayer of adsorbed molecules. The compact layer influences the adsorptio n of ions and atoms on the metal surface in the electrochemical enviro nment. Free energies of adsorption have been calculated in order to in vestigate (i) specific adsorption of ions on metal surfaces in a serie s of calculations of fluoride, chloride and iodide adsorption near a m odel surface and (ii) the thermodynamics of the charge-transfer reacti on I---> I-0 + e(-) on Pt(100).