Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 62: Charged Soft Matter, Polyelectrolytes and Ionic Liquids III
CPP 62.5: Vortrag
Donnerstag, 15. März 2018, 10:30–10:45, C 243
structural and transport properties of Li/S battery electrolytes using molecular dynamics simulations — •Chanbum Park1,2, Matej Kanduč1, Richard Chudoba1,2, Arne Ronneburg1,2, Sebastian Risse1, Matthias Ballauff1,2, and Joachim Dzubiella1,2 — 1Institut für Weiche Materie und Funktionale Materialien, Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner-Platz 1, 14109 Berlin, Germany — 2Institut für Physik, Humboldt-Universität zu Berlin, Newtonstr. 15, 12489 Berlin, Germany
Lithium-Sulfur (Li/S) batteries are a promising energy storage device as post lithium-ion battery candidates. Despite the vast experimental and theoretical research on Li/S batteries, practical performance is not yet achieved. Fundamental molecular insights of transport and structure properties of lithium polysulfides in solvents are necessary. We constructed a classical molecular dynamics (MD) computer simulation model of lithium polysulfides (Li2S4, Li2S6 and Li2S8), lithium-bis(trifluoromethane)sulfonimide (LiTFSI), lithium nitrate (LiNO3) and the organic solvents, 1,2-dimethoxyethane (DME) and 1,3-dioxolane (DOL). We benchmarked and validated our simulations by comparing structural and dynamic features with various available experimental reference systems. We discuss the detailed transport and structural properties of Li/S electrolytes. In particular, our study shows how the ionic conductivity which is affected by ion pairing of Li+ with counter ions and clustering of polysulfides in Li/S battery electrolytes.