Predicting thermophysical properties of molten salts in the MgCl2-NaCl-KCl-LiCl system with a shell-model potential

Ternary eutectic salts composed of MgCl2, NaCl, and KCl, referred to as MNK salts, have recently emerged as promising candidates as high-temperature heat transfer fluids and thermal energy storage media. In this study, we performed classical molecular dynamics (MD) simulations to predict the densities, specific heat capacities, viscosities, and ionic self-diffusivities for MNK salts over a wide temperature range. The impact of LiCl additive on their thermophysical properties was also investigated. To capture the electronic polarization of Cl anions by neighboring cations, we developed a novel shell-model potential using the force-matching method and a dataset of ab initio calculated interatomic forces. Our extensive MD simulations predict structure and properties for pure salts and binary/ternary salt mixtures in the MgCl2-NaCl-KCl-LiCl system in overall good agreement with available experimental and theoretical data, which corroborates the accuracy and reliability of our developed potential.