Dynamical structure of fluid mercury: Molecular-dynamics simulations

Abstract We have carried out molecular-dynamics simulations for nonmetallic fluid mercury in liquid and vapor phases using a Lennard–Jones type effective potential and shown that the structure factors S ( Q ) and the dynamic structure factors S ( Q , ω ) of nonmetallic fluid mercury obtained by our MD simulations are in good agreement with recent X-ray diffraction and inelastic X-ray scattering experiments. We conclude from these results that, though the fluid mercury which shows a metal–nonmetal transition is a ‘complex’ fluid, the nonmetallic fluid mercury is a relatively ‘simple’ liquid, which can be well described by the single density-independent Lennard–Jones type potential.