Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water

A shell-model water potential, derived to be compatible with existing poten tial models for inorganic solids, is introduced. It reproduces experimental data of the water monomer and dimer such as structure, dipole moment, and binding energy. Properties of liquid water, especially ordering and energet ics, are in adequate agreement with experiment. The polarizable water poten tial model is used to model the interaction of liquid water with MgO surfac es. Adsorption of the first monolayer to the surfaces is shown to disrupt o rdering in the next layers, leading to decreased water density near the sol id surface. [S0163-1829(98)07440-2].