Dresden 2014 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 19: Poster Session 1 (joint session with BP)
CPP 19.4: Poster
Tuesday, April 1, 2014, 09:30–13:00, P1
Influence of cation on lithium transport in ionic liquid/Li-salt electrolyte: A molecular dynamics study — •Volker Lesch1, Andreas Heuer1, Zhe Li2, and Dmitry Bedrov2 — 1Westfälische Wilhelms-Universität Münster — 2University of Utah
Molecular Dynamics (MD) simulations is a powerful tool to get atomic scale understanding of different systems. Room temperature ionic liquids have been considered as new alternative materials for variety of applications, including as electrolytes for Li-ion batteries and supercapacitors. Addition of lithium salt to an ionic liquid results in strong interactions between anions with the small lithium ion and significantly alters electrolyte properties. However the details of the chemical structure of the ionic liquid cation and its influence on the lithium ion coordination and overall electrolyte properties are not well understood. Here we compare MD simulations of ionic liquids comprised of 1-Ethyl-3-methylimidazolium or N-metyhl-N-propylpyrrolidium cations paired with tri-(bis-fluorosulfonyl)-imide (TFSI) anion and mixed with LiTFSI salt. We performed MD-simulations of both ionic liquids with lithium salts at different temperatures and salt concentrations and examined the influence of cation properties (chemical structure, size, charge distribution) on electrolyte transport properties such as self-diffusion coefficients, ionic conductivity, and viscosity. These transport properties and the mechanisms of Li ion mobility were correlated with Li-ion local coordination structure and anion exchange rates inside the Li-ion first coordination shell.