Physical properties of high-temperature solid alkali chlorides by molecular dynamics simulation using a recent EIM interatomic potential

Abstract

Thermophysical properties of phase change material NaCl and KCl were calculated using molecular dynamics (MD) simulations and a recent EIM interatomic potential. Density, thermal expansion coefficient, specific heat capacity were computed using equilibrium MD (EMD) simulations. The results are very close to the experimental values. The thermal conductivity was computed using two non-equilibrium MD (NEMD) methods and the results were compared with the experimental data. They appear to be relatively reasonable. Binary NaCl/KCl systems have also been investigated. The specific heat capacity with different compositions are calculated. They are very close with recent experimental results.