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Polymer architecture effect on sodium ion transport in PSTFSI-based ionomers: a molecular dynamics study

Chen, Xingyu, Chen, Fangfang, Liu, Ming S. and Forsyth, Maria 2016, Polymer architecture effect on sodium ion transport in PSTFSI-based ionomers: a molecular dynamics study, Solid state ionics, vol. 288, pp. 271-276, doi: 10.1016/j.ssi.2015.12.004.

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Title Polymer architecture effect on sodium ion transport in PSTFSI-based ionomers: a molecular dynamics study
Author(s) Chen, Xingyu
Chen, Fangfang
Liu, Ming S.
Forsyth, MariaORCID iD for Forsyth, Maria orcid.org/0000-0002-4273-8105
Journal name Solid state ionics
Volume number 288
Start page 271
End page 276
Total pages 6
Publisher Elsevier
Place of publication Amsterdam, The Netherlands
Publication date 2016-05
ISSN 0167-2738
Keyword(s) ionomer
ion transport
polymer architecture
molecular
dynamics
polymer electrolyte
Na-ion battery
Summary In this study, we investigated the effect of polymer architecture on the ion dynamics and local structure to understand the factors that might lead to the design of highly conductive and mechanically robust polyelectrolytes. Molecular dynamic simulations were undertaken on the sodium poly[(4-styrenesulfonyl) (trifluoromethanesulfonyl) imide] P(STFSINa) homopolymer and its copolymers with either ether or styrene spacer groups to investigate the spacer length and polarity dependence of Na-ion transport. Using a scaled charge model, we observed a continuous ion aggregate network in the homopolymer, which facilitates the fast ion dynamics despite the rigid polymer matrix. The longest spacer groups disrupt this percolating ionic network differently, with the ether group being more disruptive than the styrene group, and leading to more discrete ionic aggregates. The copolymer with the ether spacer was also found to result in an alternative Na-ion diffusion mechanism.
Language eng
DOI 10.1016/j.ssi.2015.12.004
Field of Research 030304 Physical Chemistry of Materials
020403 Condensed Matter Modelling and Density Functional Theory
Socio Economic Objective 850602 Energy Storage (excl. Hydrogen)
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2016, Elsevier
Persistent URL http://hdl.handle.net/10536/DRO/DU:30083731

Document type: Journal Article
Collection: Institute for Frontier Materials
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