Molecular mechanics and dynamics simulation of poly (ethylene oxide) electrolytes

Abstract

Molecular mechanics and molecular dynamics simulations were applied to study the ion-ion and ion-polymer interactions in PEO-based polymer electrolytes containing Li(I) and Zn(II) halides. The PEO/salt structures were simulated at different temperatures and salt concentrations. In both the PEO/LiBr and PEO/ZnBr2 systems, ion association was found to be temperature and concentration dependent. In addition to ZnBr+ ion pairs and ZnBr2 neutral species, Zn2Br+3 clusters were found in PEO/ZnBr2 electrolytes.