Sub Theme A-1
Innovative secondary battery with liquid electrolyte

To increase the energy density of a secondary battery, high performance and safety of an electrolyte and high stabilization of an electrode-electrolyte interface are major problems. Therefore, for innovative electrolytes such as high concentration electrolytes that have high electrochemical stability and can reduce the risk of combustion, efforts will be made to elucidate the microscopic mechanisms related to the electrolyte structure and electrochemical reactivity, and to promote the acquisition of guidelines for new electrolyte materials.
①First-Principles Analysis of Ion Transport and Reaction Mechanism at Interfaces of High-Performance Electrolyte Systems (stat - CPMD)
②Analysis of Global Interface Structure in Electrode-Electrolyte Interface Model (Red Moon)
③Exploration of the decomposition reaction route depending on the electrode potential of the electrolyte solution using the automatic reaction route search method (ESM-RISM)

Left: Force-field optimization for classical MD with improved genetic algorithms
Right: Structural Analysis of Large Electrolyte Systems Using Topological Data Analysis
④Data Scientific Optimization of the Classical Force Field of Solvation Ionic Liquids and Organic Electrolytes in Secondary Battery Systems (potential construction)
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