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.