Thermal Conductivity of Alkali Metal Chlorides: Calculation with Molecular Dynamics Method

Abstract

The classical molecular dynamics method was used to calculate the thermal conductivity of molten salts MCl (M = Li, Na, K, Rb, Cs) in the temperature range of two hundred degrees above the melting temperatures. The simulated system had 4000 nonequivalent ions (2000 metal and chlorine ions each) with periodic boundary conditions. The Born–Mayer potential with the Coulomb term was used in the simulation. It is shown that the thermal conductivity of alkali metal chlorides decreases with an increase in the cation number in line Li+ → Na+ → K+ → Rb+ → Cs+. Moreover, the thermal conductivity for all melts weakly depends on temperature.