Molecular Dynamics Simulations of Structure and Ion Transport in Polymeric Zwitterionic Electrolytes

Polymer electrolytes are attracting attention due to their ability to improve the safety and durability of commercial Li ion batteries traditionally consisting of liquid electrolytes; however, they exhibit a lower Li ion conductivity. Recent studies demonstrated that a class of polyzwitterions with LiTFSI as the added lithium salt improves low temperature conductivity but the mechanism of the fast Li transport in polyzwitterion systems is not yet understood. We built model systems of polyzwitterions and studied the Li ion movement inside the system conducting all-atom molecular dynamics simulations. We discuss the influence of the interaction between Li and anionic moieties in the polyzwitterions and the ordered zwitterionic structure at the atomic level.