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Molecular Dynamics Analysis of High-temperature Molten-salt Electrolytes in Thermal Batteries

C. F. Chen1, H. Y. Li1, C. W. Hong1,2

Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013,Taiwan.
Corresponding author. E-mail:

Computers, Materials & Continua 2015, 46(3), 145-163.


The purpose of this research is to improve the discharge rate and to predict the melting point of high-temperature molten-salt electrolytes in thermal batteries. Using molecular dynamics (MD) simulation techniques, we tried to develop some novel ternary and quaternary molten electrolytes to replace conventional binary LiCl-KCl ones. The simulation results with greater ionic conductivity and lower melting point are consistent with experimental results reported by previous literatures. The MD results have found that the lithium ion mole fraction in the molten-salt electrolytes affects the ionic conductivity significantly. This paper demonstrates that MD simulation techniques are a useful tool to screen various design ideas on the multi-component electrolytes in a more efficient way. The molecular composition of each component of the molten-salt electrolytes can be optimized using this atomistic analysis instead of trial-and-error experiments.


Cite This Article

C. F. . Chen, H. Y. . Li and C. W. . Hong, "Molecular dynamics analysis of high-temperature molten-salt electrolytes in thermal batteries," Computers, Materials & Continua, vol. 46, no.3, pp. 145–163, 2015.

This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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