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001024592 1001_ $$00000-0003-2693-3653$$aWettstein, Alina$$b0
001024592 245__ $$aControlling Li + transport in ionic liquid electrolytes through salt content and anion asymmetry: a mechanistic understanding gained from molecular dynamics simulations
001024592 260__ $$aCambridge$$bRSC Publ.$$c2022
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001024592 500__ $$aUnterstützt durch den MWIDE Grant: “GrEEn” project (funding code: 313-W044A)
001024592 520__ $$aIn this work, we report the results from molecular dynamics simulations of lithium salt-ionic liquid electrolytes (ILEs) based either on the symmetric bis[(trifluoromethyl)sulfonyl]imide (TFSI−) anion or its asymmetric analogue 2,2,2-(trifluoromethyl)sulfonyl-N-cyanoamide (TFSAM−). Relating lithium's coordination environment to anion mean residence times and diffusion constants confirms the remarkable transport behaviour of the TFSAM−-based ILEs that has been observed in recent experiments: for increased salt doping, the lithium ions must compete for the more attractive cyano over oxygen coordination and a fragmented landscape of solvation geometries emerges, in which lithium appears to be less strongly bound. We present a novel, yet statistically straightforward methodology to quantify the extent to which lithium and its solvation shell are dynamically coupled. By means of a Lithium Coupling Factor (LCF) we demonstrate that the shell anions do not constitute a stable lithium vehicle, which suggests for this electrolyte material the commonly termed “vehicular” lithium transport mechanism could be more aptly pictured as a correlated, flow-like motion of lithium and its neighbourhood. Our analysis elucidates two separate causes why lithium and shell dynamics progressively decouple with higher salt content: on the one hand, an increased sharing of anions between lithium limits the achievable LCF of individual lithium-anion pairs. On the other hand, weaker binding configurations naturally entail a lower dynamic stability of the lithium-anion complex, which is particularly relevant for the TFSAM−-containing ILEs.
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001024592 7001_ $$0P:(DE-Juel1)169877$$aDiddens, Diddo$$b1
001024592 7001_ $$0P:(DE-Juel1)176646$$aHeuer, Andreas$$b2$$eCorresponding author
001024592 773__ $$0PERI:(DE-600)1476244-4$$a10.1039/D1CP04830A$$gVol. 24, no. 10, p. 6072 - 6086$$n10$$p6072 - 6086$$tPhysical chemistry, chemical physics$$v24$$x1463-9076$$y2022
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