Application of molecular modeling to the study of polymer electrolytes

Abstract

Molecular mechanics and molecular dynamics simulations were applied to the study of ion-ion and ion-polymer interactions in PEO-based polymer electrolytes containing LiBr and ZnBr 2. LiBr pairs, as well as unpaired Li + and Br − ions, were seen in the electrolytes containing LiBr, and ZnBr + ion pairs, ZnBr 2 neutral species, and Zn 2Br + 3 clusters were found in the PEO/ZnBr 2 electrolytes. In both the PEO/LiBr and PEO/ZnBr 2 systems, ion association increased with increasing temperature and salt concentration. This study clearly demonstrates that molecular simulations can provide useful insight into the ion-ion and ion-polymer interactions and the ion conduction mechanisms in polymer electrolytes.