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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Poster Session II

CPP 35.53: Poster

Mittwoch, 29. März 2023, 11:00–13:00, P1

Insights into structure and dynamics of polycaprolactone-based star-shaped polymer electrolytes from molecular dynamics simulations — •Mirko Fischer¹, Diddo Diddens², and Andreas Heuer¹ — ¹Institute of Physical Chemistry, Westfälische Wilhelms-Universität Münster, Münster 48149, Germany — ²Forschungszentrum Jülich GmbH, Helmholtz Institute Münster, Münster 48149, Germany

Solid polymer electrolytes (SPEs) are promising candidates to substitute classical organic electrolytes in lithium-ion batteries, as they are chemically and mechanically more stable and have improved safety. However, they exhibit low ionic conductivity, which can be generally improved by developing novel polymer architectures. Experiments have shown that the biodegradable Grafted Cyclodextrin-Polycaprolactone (GCD-PCL) has higher transfer numbers than classical poly(ethylene oxide). In this work, we present results of molecular dynamics (MD) simulations to understand the ion transport in GCD-PCL. In order to directly compare our simulations with experiments, we used the time-temperature superposition of mean residence times and mean squared displacements of lithium ions to calculate the ionic conductivity at low temperatures, which would otherwise require larger time scales than are accessible through MD simulations.