MOLECULAR DYNAMIC SIMULATIONS OF MOLTEN NaF

The structure and transport properties in molten NaF have been studied using the method of molecular dynamics simulation. The calculations are based on two models of interionic potentials, which are Fumi-Tosi potential (FT) and the Fumi-Tosi potential without Van der Waals attractive item (FT). The radial distribution function (RDF) and the Na~+ and F~- self-diffusion coefficients have been calculated. The calculated results are in good agreement with the experimental ones. The calculation shows that the two models give nearly identical radial distribution function and self-diffusion coefficient, but the results of FTpotential are a little better than those of FT potential.