Molecular dynamics determination of liquid-vapor coexistence in molten alkali halides.

Abstract

We show by extensive molecular dynamics simulations that accurate predictions of liquid-vapor coexistence in molten alkali halides can be achieved in terms of a rigid ion potential description in which temperature-dependent ionic diameters are employed. The new ionic sizes result from the fitting of the experimental isothermal compressibilities, a condition whose physical implications and consequences are illustrated. The same diameters also allow us to formulate confident predictions for the compressibilities of salts in cases where the experimental data are lacking. The extension of the present approach to molten alkali-halide mixtures and to other classes of molten salts is discussed.