Abstract
The main propose of this research is to simulate heat and mass transfer properties and performance prediction of molten-salt electrolytes of thermal batteries using the integration of first-principles molecular dynamics (FPMD). It is followed by predicting heat and mass transfer properties in order to analyze how temperature effect on the performance of thermal batteries. Furthermore, we compare simulation results with experimental data to verify our simulation model to construct a series of multi-scale simulation tools. Thermal batteries are also called thermally activated batteries, which employ eutectic salts as their electrolytes. They are activated by electrical ignition on heat pellets, and then exhaust heat to melt the electrolyte and start the electrochemical reaction. In our simulation, we calculate specific heat and ionic conductivity to test convergence of atom numbers. Then we evaluate heat and mass transfer properties of binary system and compare them with experimental literatures to verify our simulation models. This is for investigation of how heat and mass transfer properties affect at different operating temperatures in the realistic cases. Finally, we predict all the properties of ternary and quaternary systems from our FPMD simulations. Then we employ computational fluid dynamics (CFD) technique to predict the temperature distribution of a unit cell at the macro scale. All these simulation techniques provide a low cost alternative to experiments and is able to optimize the battery design at the realistic operating co