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 article

Abstract

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

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Ionomers
Anions
Negative ions
Ions
Quantum chemistry
Solvation
Polyethylene oxides
Ethers
Screening
First Fill
dimethyl ether

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

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abstract = "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.",
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Cluster-continuum model study to guide the choice of anions for Li+-conducting ionomers. / Shiau, Huai Suen; Liu, Wenjuan; Janik, Michael John; Colby, Ralph H.

In: ACS National Meeting Book of Abstracts, 25.08.2011.

Research output: Contribution to journalConference article

TY - JOUR

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AU - Liu, Wenjuan

AU - Janik, Michael John

AU - Colby, Ralph H.

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