Regensburg 2022 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 9: Modeling and Simulation of Soft Matter (joint session CPP/DY)
CPP 9.10: Vortrag
Montag, 5. September 2022, 17:30–17:45, H39
Solvation structure of polymer cathodes for Li/S batteries — •Diptesh Gayen1, Yannik Schuetze2, Sebastien Groh1, and Joachim Dzubiella1 — 1Institute of Physik, University of Freiburg, Freiburg, Germany — 2Helmholtz Zentrum Berlin, Berlin
Lithium-sulfur (Li/S) batteries are regarded as one of the most promising next-generation energy storage devices. Meanwhile, some challenges inherent to Li/S batteries remain to be solved, for instance, the polysulfide shuttle effect and the volume expansion of the cathode during discharge. To suppress the above-mentioned drawbacks, polymeric cathodes, e.g., based on poly(4-(thiophen-3-yl) benzenethiol) (PTBT) are considered sulfur host material (S/PTBT). Here, we use molecular dynamics (MD) computer simulations to study the structure and dynamics of a single PTBT chain at 300 K in different concentrations and compositions of dimethoxyethane (DME) and dioxolane (DOL) solvents. The force-field parameters for this polymer were constructed based on the OPLS database, with missing parameters newly developed by us by benchmarking to density-functional theory calculations. We report results on polymer conformational behavior, solvent-specific adsorption, and thermodynamic properties such as the partial molar volume. Our results show that DOL is more absorbed at the PTBT compare to DME. We find no significant effect of the solvent on the structure factor of the polymer. Our simulation model enables future systematic studies of PTBT in various solvent mixtures, in particular electrolytes, for the optimizations of modern Li/S batteries.