A Monte Carlo calculation of thermodynamic properties for the liquid NaCl+KCl mixture

Abstract

The mixing process NaCl+KCl →(Na, K)Cl in the liquid state at T=1083 K and zero pressure is simulated by means of Monte Carlo calculations. A cubic box with periodic boundary conditions containing 216 ions interacting according to a pair potential of the Huggins-Mayer form served as a model of the system. Thermodynamic properties are calculated for the mixture and the pure salt models and compared with experiments. Radial and angular distribution functions are obtained. A perturbation theory of the heats of mixing of molten salts and the ‘random mixture approximation’ are commented on in the light of the Monte Carlo results.