We use the Polarizable Continuum Model in the Gaussian03 quantum chemistry package to create a cluster continuum model relevant to PEO-based ionomeric Li+-single-ion conductors. The cluster contains relevant ions and sufficient dimethyl ether to fill the first solvation shell and the cluster is surrounded by a dielecttric continuum. We show how to use such calculations as a screening tool to decide which weak-binding anions to construct the ionomer from, for optimal Li+ conduction.
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)