Executive Summary : | The improvement of metal-ion transport, materials in electrode materials and safety issues of electrolytes of metal-ion batteries are currently active research topics searching for next-generation energy storage devices. The success in understanding transport mechanism of metal-ion batteries will act as a step forward towards this search. The current proposal aims to provide an atomistic understanding of few promising electrolytes and a model electrode, which can be helpful to understand transport process of the metal-ion batteries at molecular level. For this, one needs to understand the bulk as well migration and transport processes of ions. The diffusive barrier of metal-ion within the available vacant site will better understand the migration process. The structure and dynamics of the concerned cation will be explored, which provide the detailed interaction of the materials with the appropriate electrolytes. The proposed research work also includes computational investigation of structure, dynamics, and ion transport in the mixtures of various salts of monovalent and one of the multivalent metal-ion (Ca+2) with the multiple solvents at different temperatures. A comparison with the results of the relevant Li+ system will be performed. The research will explore how tuning the interactions between the ions and neutral/charged entities could affect ionic conductivity and dynamical properties. The project will include the systematic variation of chemical structures of electrolytes at different concentrations to gain fundamental insight into how molecular structure and interaction affect metal-ion coordination and transportation. |