Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 47, Pages 24673-24684Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp4039122
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Funding
- U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
- Laboratory Directed Research and Development program of Sandia National Laboratories
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Graph theoretic tools were used to identify and classify clusters of ions and solvent molecules in molecular dynamics simulations of lithium-ion battery electrolytes. Electrolytes composed of various concentrations of LiPF6 dissolved in ethylene carbonate (EC), dimethylene carbonate (DMC), or a 1:1 EC/DMC mixture were simulated at multiple temperatures using classical molecular dynamics. Contrary to Nernst-Einstein theory but consistent with experiment, pure DMC systems had the greatest diffusivity but the lowest conductivity. This disagreement with Nernst-Einstein theory is explained by the observed clustering behavior, which found that systems with pure EC as a solvent formed ion clusters with nonzero charge, whereas systems with pure DMC as a solvent formed primarily neutral clusters.
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