Potential dependent changes in the structural and dynamical properties of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide on graphite electrodes revealed by molecular dynamics simulations†,Physical Chemistry Chemical Physics

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Potential dependent changes in the structural and dynamical properties of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide on graphite electrodes revealed by molecular dynamics simulations†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-07-04 00:00:00 , DOI: 10.1039/c8cp02733a
Hiroo Miyamoto _{1,

2,

3,

4,

5} , Yasuyuki Yokota _{5,

6,

7,

8} , Akihito Imanishi _{1,

2,

3,

4,

5} , Kouji Inagaki _{3,

5,

9,

10,

11} , Yoshitada Morikawa _{3,

5,

9,

10,

11} , Ken-ichi Fukui _{1,

2,

3,

4,

5}

Affiliation

An understanding of the characteristics of ionic liquid/graphite interfaces is highly important for electrochemical devices such as batteries and capacitors. In this paper, we report microscopic studies of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide (BMIM–TFSI) on charged graphite electrodes using molecular dynamics simulations to reveal the two-dimensional arrangement of the ions and their dynamics at the interfaces. Analyses of surface distribution and mobility of ions revealed that the ion arrangement changes from a bilayer type to a checkerboard type with increasing applied potential. Whereas the bilayer type arrangement increases the ionic mobility parallel to the interfaces with the negative potential, the ions arranged in the checkerboard type tend to localize because of the increased lateral electrostatic interactions. Furthermore, we revealed that the inhomogeneity of ionic distribution at the positive potential propagates up to a few nanometers from the interface.

中文翻译：

分子动力学模拟显示石墨电极上1-丁基-3-甲基咪唑双（三氟甲磺酰基）酰亚胺的结构和动力学性质的潜在依赖性变化†

对离子液体/石墨界面特性的理解对于电化学设备（例如电池和电容器）非常重要。在本文中，我们使用分子动力学模拟报告了带电石墨电极上的1-丁基-3-甲基咪唑双（三氟甲磺酰基）酰亚胺（BMIM–TFSI）的微观研究，揭示了离子的二维排列及其在界面处的动力学。对离子的表面分布和迁移率的分析表明，随着施加电势的增加，离子排列从双层类型变为棋盘格类型。双层型排列增加了与具有负电势的界面平行的离子迁移率，而棋盘型排列的离子则由于增加的侧向静电相互作用而趋于局部化。

更新日期：2018-07-04

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