Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 32: Charged Soft Matter, Polyelectrolytes and Ionic Liquids I

CPP 32.11: Vortrag

Mittwoch, 3. April 2019, 12:15–12:30, H13

Lithium Ion Transport in Concentrated and Functionalized Ionic Liquids – A Molecular Dynamics Study — Michael Hardt¹, Andreas Heuer^1,2, 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.