APPLICATION OF MOLECULAR MODELING TO THE STUDY OF POLYMER ELECTROLYTES

Molecular mechanics and molecular dynamics simulations were applied to the study of ion-ion and ion-polymer interactions in PEO-based polyme r electrolytes containing LiBr and ZnBr2. LiBr pairs, as well as unpai red Li+ and Br- ions, were seen in the electrolytes containing LiBr, a nd ZnBr+ ion pairs, ZnBr2 neutral species, and Zn2Br3+ clusters were f ound in the PEO/ZnBr2 electrolytes. In both the PEO/LiBr and PEO/ZnBr2 systems, ion association increased with increasing temperature and sa lt concentration. This study clearly demonstrates that molecular simul ations can provide useful insight into the ion-ion and ion-polymer int eractions and the ion conduction mechanisms in polymer electrolytes.