Thermodynamic properties and self-diffusion of molten sodium chloride. A molecular dynamics study

Abstract

Molecular dynamics calculations are reported for liquid sodium chloride simulated by Born–Huggins–Mayer type pair potentials. Thermodynamic properties and self diffusion constants have been obtained for 22 VT points ranging between 1000 and 2000 K and between –1 and 14 kbars. The agreement with experimental data is, on the whole, satisfactory. Algebraic expressions have been fitted to the calculated data for the pressure, internal energy, the (variation of the) Helmholtz free energy, and the ionic self diffusion constants.

The variation of the pair correlation functions and of the velocity autocorrelation functions with V and T are examined. Some features of computer generated films showing the ionic motion are briefly discussed.