Transport coefficients in molten NaCl by computer simulation

By using well-known pairwise potentials, the transport coefficients such as diffusion constant, viscosities and electrical conductivities in molten NaCl have been simulated as a function of temperature. In deriving the conductivity, a nonequilibrium molecular dynamics technique has newly applied and obtained results at several temperatures agree quantitatively with the experimental results. Using the simulated diffusion constants, D+ and D-, and the partial electrical conductivities sigma(+) and sigma(-), deviations from the Nernst-Einstein relation, for positive and negative ions Delta(+) and Delta(-), at several temperatures are also estimated. The average values for Delta(+) and Delta(-) are the order of 0.1 and comparable to the experimental result.