Molecular Dynamics Simulations in Liquid Na-Polysulfides

Abstract

Equilibrium and nonequilibrium molecular dynamics simulations with Stillinger-Weber type potentials have been carried out to investigate three dimensional structure and transport properties such as diffusion coefficient and shear viscosity of liquid Na-polysulfides. Three partial pair distribution functions were estimated from the equilibrium molecular dynamics (EMD) simulations. Diffusion coefficient and share viscosity estimated by nonequilibrium molecular dynamics (NEMD) simulations were found to be in good agreement with the experimental data.