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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 19: Energy Storage and Batteries II
CPP 19.10: Talk
Tuesday, March 19, 2024, 12:00–12:15, H 0111
"Corrections of Cation-pi Interactions in Force Field with 1/r4 and Sigma (σ) Nonbonded Terms" — •Diptesh Gayen1, Yannik Schütze2, Sebastien Groh1, and Joachim Dzubiella1 — 1Applied Theoretical Physics - Computational Physics, Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, 79104 Freiburg, Germany — 2Theoretical Chemistry, Institute of Chemistry and Biochemistry, Freie Universität Berlin, 14195 Berlin, Germany
This study explores cation-π interactions in a poly(4-(thiophene-3-yl) benzenethiol) (PTBT) cathode for Li-S batteries using molecular dynamics (MD) simulations. MD often underestimates cation-π binding energies compared to quantum mechanics (QM). To address this, we enhance the MD force field for PTBT, introducing distance-dependent terms optimized for accurate cation-π representation. The study contributes insights into refining force fields for realistic simulations of polymer-ion interactions in Li-S batteries. Additionally, we construct an MD simulation model for representative PTBT-electrolyte-solvent systems, incorporating LiTFSI and LiNO3 electrolytes in 1,2-dimethoxyethane and 1,3-dioxolane mixtures. Our work provides a pathway to improve the accuracy of MD simulations in studying ion dynamics in polymer-based cathodes, with implications for enhancing Li-S battery performance.
Keywords: Cation-pi interactions; Conjugated polymer; Battery; Molecular dynamics; Solvation