Ternary eutectic salts composed of MgCl2, NaCl, and KCl, referred to as MNK salts, have recently emerged as promising materials for high-temperature heat transfer fluids. In this study, we have 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, as well as the network structure in MNK salts, have been further investigated. To capture the electronic polarization of Cl anions by neighboring cations, we have 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 properties for pure salts, as well as binary and ternary salt mixtures, in the MgCl2-NaCl-KCl-LiCl system in overall good agreement with available experimental and theoretical data in the literature, which corroborates the accuracy and reliability of our developed potential.
