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Molecular dynamics study of a dual-cation ionomer electrolyte

Chen, Xingyu, Chen, Fangfang, Jónsson, Erlendur and Forsyth, Maria 2016, Molecular dynamics study of a dual-cation ionomer electrolyte, Chemphyschem, In Press, pp. 1-8, doi: 10.1002/cphc.201600821.

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Title Molecular dynamics study of a dual-cation ionomer electrolyte
Author(s) Chen, Xingyu
Chen, Fangfang
Jónsson, Erlendur
Forsyth, Maria
Journal name Chemphyschem
Season In Press
Start page 1
End page 8
Total pages 8
Publisher Wiley-VCH
Place of publication Weinheim, Germany
Publication date 2016-09-23
ISSN 1439-7641
Keyword(s) ionomer
polymer electrolyte
ion dynamics
MD simulations
Summary The poly(N1222)xLi1-x[AMPS] ionomer system with dual cations has previously shown decoupled Li ion dynamics from polymer segmental motions, characterized by the glass transition temperature, which can result in a conductive electrolyte material whilst retaining an appropriate modulus (ie. stiffness) so that it can suppress dendrite formation, thereby improving safety when used in lithium metal batteries. To understand this ion dynamics behavior, molecular dynamics techniques have been used in this work to simulate structure and dynamics in these materials. These simulations confirm that the Li ion transport is decoupled from the polymer particularly at intermediate N1222+ concentrations. At 50 mol% N1222+ concentration the polymer backbone is more rigid than for higher N1222+ concentrations, but with increasing temperature Li ion transport is more significant than polymer or quaternary ammonium cation motions. Here we suggest an ion hopping mechanism for Li+, arising from structural rearrangement of ionic clusters that could explain its decoupled behavior. Higher temperatures favor an aggregated ionic structure as well as enhancing these hopping motions. The simulations discussed here provide an atomic-level understanding of ion dynamics that could contribute to designing an improved ionomer with fast ion transport and mechanical robustness.
Language eng
DOI 10.1002/cphc.201600821
Field of Research 030304 Physical Chemistry of Materials
0306 Physical Chemistry (Incl. Structural)
0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics
0307 Theoretical And Computational Chemistry
Socio Economic Objective 850604 Energy Transmission and Distribution (excl. Hydrogen)
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Grant ID FL110100013
Copyright notice ©2016, Wiley-VCH
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Document type: Journal Article
Collection: Institute for Frontier Materials
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