Cluster-continuum model study to guide the choice of anions for Li+-conducting ionomers

Huai Suen Shiau, Wenjuan Liu, Michael John Janik, Ralph H. Colby

Research output: Contribution to journalConference articlepeer-review


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 languageEnglish (US)
JournalACS National Meeting Book of Abstracts
StatePublished - Aug 25 2011
Event241st ACS National Meeting and Exposition - Anaheim, CA, United States
Duration: Mar 27 2011Mar 31 2011

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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