Analysis of Molecular Clusters in Simulations of Lithium-Ion Battery Electrolytes
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- 作者：Craig M. Tenney ; Randall T. Cygan
- 刊名：Journal of Physical Chemistry C
- 出版年：2013
- 出版时间：November 27, 2013
- 年：2013
- 卷：117
- 期：47
- 页码：24673-24684
- 全文大小：751K
- 年卷期：v.117,no.47(November 27, 2013)
- ISSN：1932-7455
文摘
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鈥揈instein theory but consistent with experiment, pure DMC systems had the greatest diffusivity but the lowest conductivity. This disagreement with Nernst鈥揈instein 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.