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

Huai Suen Shiau; Wenjuan Liu; Michael J. Janik; Ralph H. Colby

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

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

Research output: Contribution to journal › Conference article › peer-review

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 language	English (US)
Journal	ACS National Meeting Book of Abstracts
State	Published - 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

General Chemistry
General Chemical Engineering

Cite this

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

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.",

author = "Shiau, {Huai Suen} and Wenjuan Liu and Janik, {Michael J.} and Colby, {Ralph H.}",

year = "2011",

language = "English (US)",

journal = "ACS National Meeting Book of Abstracts",

issn = "0065-7727",

publisher = "American Chemical Society",

note = "241st ACS National Meeting and Exposition ; Conference date: 27-03-2011 Through 31-03-2011",

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TY - JOUR

T1 - Cluster-continuum model study to guide the choice of anions for Li+-conducting ionomers

AU - Shiau, Huai Suen

AU - Liu, Wenjuan

AU - Janik, Michael J.

AU - Colby, Ralph H.

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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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UR - http://www.scopus.com/inward/citedby.url?scp=80051906287&partnerID=8YFLogxK

M3 - Conference article

AN - SCOPUS:80051906287

SN - 0065-7727

JO - ACS National Meeting Book of Abstracts

JF - ACS National Meeting Book of Abstracts

T2 - 241st ACS National Meeting and Exposition

Y2 - 27 March 2011 through 31 March 2011

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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