Berlin 2024 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster I
CPP 15.32: Poster
Monday, March 18, 2024, 18:00–20:00, Poster C
Investigation of Li-ion dynamics at Hybrid Electrolyte Interfaces using M.D Simulations — •Gourav Shukla1, Diddo Diddens1,2, and Andreas Heuer1 — 1Institut für physikalische Chemie, Universität Münster, Corrensstraße 28/30, 48149 Münster — 2Helmholtz Institiute Münster, Corrensstraße 48, 48149 Münster
Several studies have been conducted to develop novel materials for use as electrolytes, aiming to enhance the performance of batteries in terms of ionic conductivity. Although polymers play a predominant role in electrolytes, the superior mechanical stability of solid electrolytes has spurred the development of hybrid electrolytes that combine the best attributes of both phases. In our work, we are investigating the interface between a Li-salt-containing polycaprolactone polymer and LLZO solid electrolyte, using molecular dynamics simulations. Experiments have shown that polycaprolactone (PCL) exhibits better conductivity when grafted onto solid electrolytes in hybrid systems, compared to non-grafted systems. These systems are studied by MD simulations to investigate the polymer structure and ion distribution as well as the dynamics near the interface. Furthermore, we varied the number of grafted polymer chains on the solid surface to compare the behavior of grafted and non-grafted interfaces. Different force field sets for the solid electrolytes have shown considerable impact on Li-ion migration both at the interface and within the solid phase at a constant temperature. Along with the charge scaling of salt ions for faster dynamics, we also explored the ion migration at different grafted and ungrafted regions.
Keywords: Batteries; Hybrid Electrolyte; Grafted Polymer; Solid polymer Interface; Molecular Dynamics Simulation