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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 32: Charged Soft Matter, Polyelectrolytes and Ionic Liquids I
CPP 32.11: Talk
Wednesday, April 3, 2019, 12:15–12:30, H13
Lithium Ion Transport in Concentrated and Functionalized Ionic Liquids – A Molecular Dynamics Study — Michael Hardt1, Andreas Heuer1,2, and •Diddo Diddens2 — 1Institut für physikalische Chemie, Westfälische Wilhelms-Universität Münster, Corrensstraße 28/30, 48149 Münster — 2Helmholtz-Institut Münster (IEK-12), Ionics in Energy Storage, Forschungszentrum Jülich GmbH, Corrensstraße 46, 48149 Münster
Ionic liquids (ILs) are promising electrolyte materials for batteries or supercapacitors. However, with the advent of high-voltage lithium ion cells, the electrochemical stability of the electrolyte is of paramount importance. Experimental strategies to enhance the electrochemical stability are the use of high lithium salt concentrations – resulting in large aggregates and thus fewer isolated molecules that are more easily decomposed – and of novel functionalized anions with delocalized charges. Furthermore, these anions tend to be asymmetric to prevent crystallization at high salt concentrations, resulting in unique solvation properties. Here, we employ Molecular Dynamics simulations to investigate the local ion coordination and ion transport properties, with special emphasis on the interplay between coordination structure and dynamical ion correlations.