Volume 21: Sustainable Energy Solutions for a Post-COVID Recovery towards a Better Future: Part IV

Molecular dynamics simulation of molten CaCl2 and NaCl-CaCl2 eutectic molten salt Danan Chen, Xiaolan Wei, Jing Ding, Shule Liu, Weilong Wang, Jianfeng Lu

Abstract

NaCl-CaCl2 binary eutectic mixture is potential high-temperature heat storage molten salt material. It has the advantages of high working temperature upper limit and good thermal stability. However, its high temperature thermophysical properties are difficult to measure. An effective solution is to calculate and predict the thermophysical properties of molten salts through classical molecular dynamics simulation. The lack of reasonable potential parameters of positive divalent chloride molten salts restricts the accurate calculation of the properties. In this study, the appropriate potential parameters of CaCl2 were determined by comparing the calculated and experimental data of density and coordination number for molten CaCl2 or NaCl-CaCl2 eutectic mixture. The results show that the determined potential parameters of SP2 series are reasonable and can be selected to accurately calculate the thermophysical properties of calcium- containing chloride mixture molten salts.

Keywords molecular dynamics simulation, chloride molten salt, potential parameter, thermophysical properties