Dresden 2009 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 13: POSTERS Polymer Physics

CPP 13.12: Poster

Tuesday, March 24, 2009, 14:00–16:30, P3

Ion transport mechanisms in polymer electrolytes - a molecular dynamics simulation study — •Diddo Diddens^1,2, Andreas Heuer^1,2, and Oleg Borodin³ — ¹Institut für physikalische Chemie, Westfälische Wilhelms-Universität Münster, Corrensstraße 30, 48149 Münster, Germany — ²NRW Graduate School of Chemistry, Corrensstraße 36, 48149 Münster, Germany — ³Department of Materials Science and Engineering, 122 S. Central Campus Dr, Rm 304, University of Utah, Salt Lake City, Utah 84112-0560

Solid state polymer electrolytes based on poly(ethylene oxide) (PEO) and lithium salts have been intensely studied both experimentally and theoretically and are thus a prototype for technical applications such as batteries or fuel cells. The motion of the ions in such electrolytes is complex due to the amorphous polymer matrix and has not yet been fully understood. In contrast to ceramic ion conductors the host network is not immobile and also contributes to the net transport. We studied both intramolecular and intermolecular ion transport mechanisms by MD simulations of an electrolyte composed of PEO and LiTFSI. Special emphasis was placed on the transfer of ions between different PEO molecules, which is of fundamental relevance for the resulting macroscopic conductivity.