Molecular Dynamics Investigation of Correlations in Ion Transport in MeTFSI/EMIM-TFSI (Me = Li, Na) Electrolytes.,The Journal of Physical Chemistry B

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Molecular Dynamics Investigation of Correlations in Ion Transport in MeTFSI/EMIM-TFSI (Me = Li, Na) Electrolytes.
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-01-03 , DOI: 10.1021/acs.jpcb.9b10391
Piotr Kubisiak ₁ , Piotr Wróbel ₁ , Andrzej Eilmes ₁

Affiliation

Classical molecular dynamics simulations have been performed in polarizable and nonpolarizable force fields for series of electrolytes based on MeTFSI (Me = Li, Na) salts dissolved in EMIM-TFSI ionic liquid. Structure and dynamics of the solvation shell of Me+ ions have been investigated. Contributions to the total conductivity of the electrolyte arising from motions of different ions and cross-correlations between them have been analyzed. The analysis has indicated that regardless of the type of Me+ cation, motions of Me+ ions and ionic liquid anions are positively correlated, contributing toward conductivity decrease and leading to negative transference numbers of metal ions. The results have confirmed experimental findings of negative transference numbers of Li+ and have suggested that the effect of Me-anion correlations in certain concentration range is a general feature of Me+ solutions in ionic liquids.

中文翻译：

MeTFSI / EMIM-TFSI（Me = Li，Na）电解质中离子迁移相关性的分子动力学研究。

基于溶解在EMIM-TFSI离子液体中的MeTFSI（Me = Li，Na）盐的电解质，已在极化和非极化力场中进行了经典的分子动力学模拟。已经研究了Me +离子的溶剂化壳的结构和动力学。分析了不同离子的运动以及它们之间的互相关对电解质总电导率的贡献。分析表明，无论Me +阳离子的类型如何，Me +离子与离子液体阴离子的运动都呈正相关，从而导致电导率降低并导致金属离子的迁移数负。

更新日期：2020-01-04

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