It had been reported that the combination of an accurate 2-body ab initio potential with an empirically determined multibody contribution permitted the prediction of the phase coexistence properties, the heats of vaporization, and the pair distribution functions of Hg with reasonable accuracy. Here, molecular dynamics simulation results were presented for the shear viscosity and self-diffusion coefficient of Hg along the vapor-liquid coexistence curve using the empirical effective potential. A comparison with experiments and calculations based upon a modified Enskog theory showed that the multibody contribution yielded reliable predictions of the self-diffusion coefficient at all densities. Good results were also obtained for the shear viscosity of Hg at low or moderate densities. Increasing discrepancies between the simulated and experimental viscosity data at high densities suggested that not only a temperature-dependent, but also a density-dependent, multibody contribution was necessary in order to account for the effect of intermolecular interactions in liquid metals. An analysis of the simulation data near to the critical point yielded a critical exponent of 0.39. This was identical to the value obtained from an analysis of the experimental saturation densities.

Molecular Simulation of the Shear Viscosity and the Self-Diffusion Coefficient of Mercury along the Vapor-Liquid Coexistence Curve. G.Raabe, B.D.Todd, R.J.Sadus: Journal of Chemical Physics, 2005, 123[3], 034511 (6pp)