Regensburg 2025 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 32: Poster Session II
CPP 32.26: Poster
Thursday, March 20, 2025, 09:30–12:00, P3
Hybrid electrolyte LLZO/PEO-systems: Impact of salt concentration and temperature on the structural properties close to the interface — •Laura Hölzer1, Melania Kozdra2, Daniel Brandell2, and Andreas Heuer1 — 1Institut für physikalische Chemie, Universität Münster, Corrensstr. 28-30, 48149 Münster, Germany — 2Department of Chemistry - Ångström Laboratory, Uppsala University, Box 538, 75121 Uppsala, Sweden
Composite electrolytes are an opportunity for creating new and improved materials as ideally they combine the advantages of different types of electrolytes. One example for this being the LLZO/PEO-system. Insights into the properties and dynamics at and around the interface can be gained by looking at the system with atomistic simulations. Previously it could be seen that over the course of a simulation there is a movement of the Li+ ions into the crystal.1 Here, we analyse under which conditions equilibration is possible on the simulation time scales. Molecular dynamic simulations are performed. Three different concentrations and temperatures between 400K and 700K are studied. One could see the formation of a well-defined structure around the interface, which includes an additional layer of Li ions on both sides of the crystal that in equilibrium at 700K is independent of concentration, indicating structure formation via strong enthalpic driving forces. Furthermore, interesting insight into the reorganization of the polymer and the salt due to the presence of the LLZO can be gained.
1 Kozdra, M.; Brandell, D.; Araujo, C. M. G.; Mace, A. Physical Chemistry Chemical Physics 2024, 26, 6216-6227.
Keywords: hybrid electrolyte; interface; molecular dynamics