Molecular dynamics of the coordination effect and ionic transport in TiO2-filled poly(ethylene carbonate)-based electrolytes

Abstract

Solid composite electrolytes based on poly(ethylene carbonate) and rutile TiO₂ are investigated via molecular dynamics simulations. The incorporation of TiO₂ induces the formation of a space charge layer at the polymer–filler interface and facilitates low-resistance Li⁺ hopping, significantly altering Li⁺ coordination environments and leading to excellent local Li⁺ mobility.