Structure and transport properties of molten NaCl and AgI by computer simulation

The molecular dynamics calculations are carried out for molten NaCl and AgI. The radial distribution function and their configurational fluctuation are calculated and the difference between the fluctuation of NaCl and that of AgI is confirmed. The electrical conductivities are also obtained by using the non-equilibrium molecular dynamics method, and these results agree with the experimental conductivities. Furthermore, the deviation from the Nernst–Einstein relation is derived and the relation of the structural fluctuation and the deviation is discussed.