Structure and dynamics at the liquid mercury-water interface

Molecular dynamics simulation studies of pure water near a liquid mercury surface are presented. The mercury-water and mercury-mercury interaction potentials developed recently are summarized. The structure perpendicular to the mercury-water interface is described in terms of density profiles, hydrogen bonding characteristics, energetics, and potential drop across the water phase. Radial distribution functions are calculated for different water and mercury layers, The orientations of different water molecule vectors are investigated. The structure parallel to the interface is described by the average positions and the trajectories of the interfacial atoms. The velocity autocorrelation functions, the self-diffusion coefficients, and the spectral densities of the hindered translational motions of the water molecules and the mercury atoms, parallel and perpendicular to the interface, are analyzed. The dynamical properties of water are further characterized by librational and vibrational modes for different water layers. The simulation results are compared with experimental and theoretical data.