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 surfaces are reviewed. Water forms a densely packed, partially oriented layer of adsorbed molecules. The compact layer influences the adsorption of ions and atoms on the metal surface in the electrochemical environment. Free energies of adsorption have been calculated in order to investigate (i) specific adsorption of ions on metal surfaces in a series of calculations of fluoride, chloride and iodide adsorption near a model surface and (ii) the thermodynamics of the charge-transfer reaction I---> I-0 + e(-) on Pt(100).