| 초록 |
Solid state polymer electrolytes are rapidly emerging materials to replace the flammable organic electrolytes widely used in industrial lithium ion batteries. Extensive efforts have been made to understand the mechanisms and to optimize the ion transport properties, which are strongly coupled to the solvent/polymer dynamics. In this talk, I’ll present our ongoing efforts to enable predictive molecular simulations of ionic liquids and polymer electrolytes. Two major advances will be highlighted – the development of predictive multi-scale force field based entirely on first-principle calculations, and new simulation algorithms to treat surface polarization and proper thermal equilibrium in polarizable MD simulations. New physical insights will be discussed, which includes polarization effects on the ion adsorption at air/water and water/electrode interfaces, ion correlation in organic electrolytes, formation of ionic liquid crystals, as well as conformational dynamics in IL-polymer mixtures. |
