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)
③Exploration of the decomposition reaction route depending on the electrode potential of the electrolyte solution using the automatic reaction route search method (ESM-RISM)
④Data Scientific Optimization of the Classical Force Field of Solvation Ionic Liquids and Organic Electrolytes in Secondary Battery Systems (potential construction)