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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 50: Poster Session III

CPP 50.35: Poster

Dienstag, 17. März 2020, 14:00–16:00, P1C

Insights in Structure and Dynamics of PEO-LiTFSI Electrolytes near Graphene Electrodes from Molecular Dynamics Simulations — •Andreas Thum¹, Diddo Diddens², and Andreas Heuer¹ — ¹Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster, Corrensstraße 28/30, 48149 Münster, Germany — ²Helmholtz-Institut Münster (IEK-12), Forschungszentrum Jülich GmbH, Corrensstraße 46, 48149 Münster, Germany

All-solid-state lithium-ion batteries gain increasing attention as potentially safe and cheap second generation batteries. Polymer electrolytes are – besides other materials like inorganic ceramics – a promising replacement for the currently used flammable liquid organic electrolytes. However, the electrode-electrolyte interphase (EEI) of polymer electrolytes is even more complex than that of liquid electrolytes. Since the EEI is considered to affect the cycling performance and cell safety seriously, it is crucial to get a better understanding of its formation process, its structure and the lithium ion transport therein. Here we present atomistic molecular dynamics simulations of poly(ethylene oxide) (PEO) doped with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) near charged and uncharged graphene electrodes. We explore the structure and dynamics of the polymer electrolyte which are governed by anisotropic effects and strong local electric fields in the vicinity of the electrodes.