Regensburg 2025 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 32: Poster Session II

CPP 32.4: Poster

Thursday, March 20, 2025, 09:30–12:00, P3

Ion Transport in Block Copolymer Electrolytes: Insights from Atomistic MD Simulations — •Jignesh Dhumal¹, Diddo Diddens², and Andreas Heuer³ — ¹IGS BACCARA, Universität Münster — ²Helmholtz Institute Münster (IEK-12), Forschungszentrum Jülich GmbH — ³Institut für physikalische Chemie, Universität Münster

Electrolytes are essential in batteries to facilitate ion transport between electrodes. Block copolymer electrolytes, have emerged as a promising class due to their high ionic conductivity and enhanced mechanical strength. However, despite several experimental and computational studies demonstrating their significance, an atomistic-level understanding of ion transport in Lithium bis(trifluoromethanesulfonyl)imide (LiTFSI)-doped polystyrene-block-poly(ethylene oxide) (PS-b-PEO) block copolymers remain limited. In this study, we employ atomistic molecular dynamics simulations over extended timescales up to a microsecond examining the structural stability of the polymeric system and determine ion co-ordination within. We also quantify ion dynamics and transport properties in the PEO bulk region and the behavior at the PS/PEO interface, providing new insights into the mechanisms governing ion transport in this material.

Keywords: Block Copolymer Electrolytes; Molecular Dynamics Simulation; Ion Transport