Thermal conductivity and thermal diffusivity of molten salts: insights from molecular dynamics simulations and fundamental bounds

Abstract

We use extensive molecular dynamics simulations to calculate thermal conductivity and thermal diffusivity in two common molten salts, LiF and KCl. Our analysis includes the total thermal conductivity and intrinsic conductivity involving mass currents measured experimentally. The latter shows good agreement with the experimental data. We also calculate their key thermodynamic properties such as constant-pressure and constant-volume specific heats. We subsequently compare the results to the lower bound for thermal diffusivity expressed in terms of fundamental physical constants. Using this comparison and recent theoretical insights into thermodynamic and transport properties in liquids, we interpret thermal properties on the basis of atomistic dynamics and phonon excitations. We finally find that thermal diffusivity of molten salts is close to their kinematic viscosity.