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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 6: Composites and Functional Polymer Hybrids I
CPP 6.4: Vortrag
Montag, 18. März 2024, 12:30–12:45, H 0106
The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes by molecular dynamics simulations — •Melania Kozdra1, Daniel Brandell1, Carlos Moyses Araujo2, and Amber Mace1 — 1Uppsala University, Uppsala, Sweden — 2Karlstad University, Karlstad, Sweden
One important category of electrolytes for solid-state lithium batteries are composites of ion conducting ceramic (e.g. LLZO) and polymeric (e.g. PEO) materials. In these, Li-ion transport phenomena at the solid-solid interfaces are crucial. Using molecular dynamics (MD) techniques, we here study an interface composed of LLZO and LiTFSI-doped PEO. Although the aim of combining these materials is to utilize the advantages of each phase, both increasing and decreasing ionic conductivity has been observed as compared to the homogeneous phases. The knowledge gap regarding ionic transport processes can to a large part be attributed to difficulties in studying the ceramic-polymer interface. Here, modelling can provide insights. One of the main challenges to overcome then, however, is to understand how a sufficiently robust atomistic model can be constructed in order to provide reliable results. Therefore, a series of MD simulations are here carried out with a variation of certain structural and pair potential parameters, to test how sensitive the outcome is to each variation. Considering that atomistic studies concerning an interface of these materials are scarce, the work will hopefully spark more in silico activities to enhance the perspectives on Li-ion transport phenomena in these composite materials.
Keywords: Molecular dynamics; Solid-state electrolyte; LLZO/PEO composite electrolyte; Li-ion transport at the interface; Ceramic-polymer interface