Effects of polarization on some static and dynamic properties of molten NaI

Abstract

Pair interaction potentials for NaI are obtained by fitting to solid state data at 0K and to some properties of the diatomic molecule. In order to examine the effects of polarization on properties of molten NaI, molecular dynamics simulations are performed with rigid ion and shell model potentials the shell model potentials being fitted to the same data as are used for the rigid ion potential with the additional parameters being determined from dielectric constant data. Two shell models are considered; one is fitted to diatomic molecule properties and the other is more in line with empirical ionic radii. Simulations with 216 ions have been carried out for these potentials and the following results are presented: radial distribution functions velocity and force autocorrelation functions and mean square displacements.