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Ion Transport in Polymerized Ionic Liquid–Ionic Liquid Blends
journal contribution
posted on 2018-11-16, 19:19 authored by Santosh Mogurampelly, Venkat GanesanWe used atomistic molecular dynamics
simulations to study ion mobilities
and the molecular mechanisms of transport in blends of poly(1-butyl-3-vinylimidazolium
hexafluorophosphate) electrolytes with 1-butyl-3-methylimidazolium
hexafluorophosphate ionic liquids. We characterized the structural
and dynamical properties of the blend electrolyte systems through
radial distribution functions, diffusivities, conductivities, and
different time scales of relaxation and probed the correlations underlying
such characteristics. Our results indicate that many features of ion
transport in such blend systems mirror those observed in our earlier
study of pure polymerized ionic liquids [Mogurampelly et al. J. Am. Chem. Soc. 2017, 139, 9511]. Explicitly, we observe that the anions associated with the
polymerized cation move along the polymer backbone via the formation
and breakup of ion pairs involving polymerized cationic monomers of
different polymer chains. Interestingly, for all blend systems excepting
pure polymeric ionic liquids, the anion mobilities were seen to be
correlated to the ion-pair relaxation times of the free cation–anion
pairs. Both the transference numbers and the deviations from the Nernst–Einstein
conductivities exhibited minimal variations when examined as a function
of the blend compositions. However, as a result of the influence of
mobile cations, an optimal blending composition achieves the highest
conductivities at a temperature normalized by the glass transition
temperature.
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hexafluoroion Transportconductivitieblend compositionsion-pair relaxation timesdistribution functionsblend systems mirrorstudy ion mobilitiesanion mobilitiespolymerized cationic monomersglass transition temperatureion transporttransference numbersion pairsblend systemspolymerized cation movepolymer backbonetime scalesblend electrolyte systemsdynamics simulationspolymer chains
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