Molecular dynamics simulation studies of liquid mercury

Several molecular dynamics simulations of liquid mercury have been performed. Different effective mercury--mercury pair potentials, based on pseudopotential theory, have been employed. The liquid mercury--water interface has been simulated with some of these pair potentials. The simulation results are compared with experimental data of liquid mercury and its liquid--vapour interface. An effective pair potential is gained which can equally well describe the experimentally determined structure factor and self-diffusion coefficient of liquid mercury and the atomic densities of the mercury--water interface. The potential of mean force is derived for liquid mercury. The indirect interaction between two mercury atoms via other ones is found to be important at short range distances and dominant at long range distances. This influence of the surrounding is hard to extract from the liquid state analytical theory.