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.
|Original language||English (US)|
|Journal||ACS National Meeting Book of Abstracts|
|State||Published - Aug 25 2011|
|Event||241st ACS National Meeting and Exposition - Anaheim, CA, United States|
Duration: Mar 27 2011 → Mar 31 2011
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)