First Principles Molecular Dynamics Simulation of High Temperature Molten-salt Electrolytes and FEM Analysis on Thermal Battery Performance

碩士 === 國立清華大學 === 動力機械工程學系 === 104 === This research aims to develop some novel ternary and quaternary molten electrolytes to enhance the overall performance of high-temperature molten salt batteries. The methodology in this study is based on the multi-scale simulation technique, combining first pri...

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Bibliographic Details
Main Authors: Cheng, Yi-Chia, 鄭宜佳
Other Authors: Hong, Che-Wun
Format: Others
Language:zh-TW
Published: 2016
Online Access:http://ndltd.ncl.edu.tw/handle/03422369378119151436
Description
Summary:碩士 === 國立清華大學 === 動力機械工程學系 === 104 === This research aims to develop some novel ternary and quaternary molten electrolytes to enhance the overall performance of high-temperature molten salt batteries. The methodology in this study is based on the multi-scale simulation technique, combining first principle molecular dynamics (FPMD) to obtain material properties with the finite element method (FEM) to predict heat/mass transfer and electrochemical performance in macro-scale performance of molten-salt thermal batteries at different operating temperatures. The simulation result will be compared with reference and experimental result from foreign literature, in order to verify the correctness and feasibility of this research. Our objective is to optimize the novel electrolytes with the greatest ionic conductivity and lowest melting point, also to develop the multi-cell system with the optimized I-V performance without thermal run-away and short-circuit. The finite element method is used to solve the temperature distribution and concentration field on the LiCl-KCl electrolyte thermal battery at operating temperatures. Besides, the electrochemical theory is needed to analysis the thermal effects of the internal electrolyte, ionic transport phenomena, and the discharge performance. In addition, the internal heat source is carried out to detailed studies, in order to predict the failure of batteries which is caused by two main reasons: thermal runaway and short-circuit. Finally, this study also predicts macroscopic performances of LiCl-LiBr-based ternary and quaternary systems. All these simulation techniques provide a low cost alternative to experiments and are able to optimize the battery design at the realistic operating conditions.