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

journal contribution
posted on 01.05.2016, 00:00 authored by Xingyu Chen, Fangfang ChenFangfang Chen, M S Liu, Maria ForsythMaria Forsyth
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.

History

Journal

Solid state ionics

Volume

288

Pagination

271 - 276

Publisher

Elsevier

Location

Amsterdam, The Netherlands

ISSN

0167-2738

Language

eng

Publication classification

C Journal article; C1 Refereed article in a scholarly journal

Copyright notice

2016, Elsevier