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Influence of molecular weight on ion-transport properties of polymeric ionic liquids
J.R. Keith, , F. Aldukhi, B.K. Wheatle, V. Ganesan
Published in Royal Society of Chemistry
2017
PMID: 29085931
Volume: 19
   
Issue: 43
Pages: 29134 - 29145
Abstract
We report the results of atomistic molecular dynamics simulations on polymerized 1-butyl-3-vinylimidazolium-hexafluorophosphate ionic liquids, studying the influence of the polymer molecular weight on the ion mobilities and the mechanisms underlying ion transport, including ion-association dynamics, ion hopping, and ion-polymer coordinations. With an increase in polymer molecular weight, the diffusivity of the hexafluorophosphate (PF6-) counterion decreases and plateaus above seven repeat units. The diffusivity is seen to correlate well with the ion-association structural relaxation time for pure ionic liquids, but becomes more correlated with ion-association lifetimes for larger molecular weight polymers. By analyzing the diffusivity of ions based on coordination structure, we unearth a transport mechanism in which the PF6- moves by "climbing the ladder" while associated with four polymeric cations from two different polymers. © 2017 the Owner Societies.
About the journal
JournalData powered by TypesetPhysical Chemistry Chemical Physics
PublisherData powered by TypesetRoyal Society of Chemistry
ISSN14639076