Translational Dynamics of Imidazolium-Based Ionic Liquids in Acetonitrile Solutions

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2023-04-19 DOI:10.3390/liquids3020015

F. Demmel, W. Howells

引用次数: 0

Abstract

The dynamics of pure ionic liquids and solutions with acetonitrile have been investigated through quasielastic neutron scattering (QENS). The translational diffusive motion of the 1-butyl-3-methyl-imidazolium cation was revealed as a function of concentration and temperature. The diffusion coefficients obtained are in reasonably good agreement with molecular dynamics (MD) computer simulations based on a classical potential. The diffusive mobility of the cation dramatically increases when adding acetonitrile. This increase in diffusivity is directly related to a maximum in conductivity of these ionic liquid solutions and might pave the way for new design of electrolytes. The translational motions in pure ionic liquids are too slow to be resolved by our experiment. However, localized motion resembling rotation on a sphere of the measured proton signal could be identified in the pure ionic liquids.

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咪唑基离子液体在乙腈溶液中的平移动力学

用准弹性中子散射(QENS)研究了纯离子液体和含乙腈溶液的动力学。揭示了1-丁基-3-甲基咪唑阳离子的平移扩散运动是浓度和温度的函数。得到的扩散系数与基于经典势的分子动力学(MD)计算机模拟结果相当吻合。当加入乙腈时，阳离子的扩散迁移率显著提高。这种扩散率的增加与离子液体溶液的最大电导率直接相关，并可能为新电解质的设计铺平道路。纯离子液体中的平移运动太慢，我们的实验无法解决。然而，在纯离子液体中，可以识别出类似于测量质子信号在球体上旋转的局部运动。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.