STRUCTURE AND DYNAMICS AT THE LIQUID MERCURY-WATER INTERFACE

Molecular dynamics simulation studies of pure water near a liquid merc ury surface are presented. The mercury-water and mercury-mercury inter action potentials developed recently are summarized. The structure per pendicular to the mercury-water interface is described in terms of den sity profiles, hydrogen bonding characteristics, energetics, and poten tial drop across the water phase. Radial distribution functions are ca lculated for different water and mercury layers, The orientations of d ifferent water molecule vectors are investigated. The structure parall el to the interface is described by the average positions and the traj ectories of the interfacial atoms. The velocity autocorrelation functi ons, the self-diffusion coefficients, and the spectral densities of th e hindered translational motions of the water molecules and the mercur y atoms, parallel and perpendicular to the interface, are analyzed. Th e dynamical properties of water are further characterized by libration al and vibrational modes for different water layers. The simulation re sults are compared with experimental and theoretical data.