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强稀释的二甲基咪唑氯化物 - 醇溶液：溶剂在结构上不同，但动态不均匀性相似。

Strongly diluted dimethyl-imidazolium chloride-alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar.

作者信息

Atamas N A, Lazarenko M M, Yablochkova K S, Taranyik G

机构信息

Taras Shevchenko National University of Kyiv 64, Volodymyrska Street Kyiv UA 01601 Ukraine

International European University 42V, Akademika Hlushkova Ave Kyiv Ukraine.

出版信息

RSC Adv. 2021 Nov 22;11(59):37307-37316. doi: 10.1039/d1ra05633f. eCollection 2021 Nov 17.

DOI:10.1039/d1ra05633f
PMID:35496433
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9043748/
Abstract

Based on the analysis of dynamic properties of ionic liquid solutions, the descriptions of diffusion mechanisms are built for dimethylimidazolium chloride (dmim/Cl)-alcohol solute systems and the influence of the monohydric alcohols' molecular structure on their diffusion mechanisms in dmim/Cl-alcohol at = 400 K by molecular dynamics simulations are studied. From the analysis of radial distribution functions, MSDs, velocity autocorrelation function, and autocorrelation functions of dispersion we found that the motion of all components in IL dmim/Cl-alcohol (ethanol, propanol) systems at = 400 K occurs in the sub-diffuse regime and that the dynamics of the dmim/Cl-alcohol (ethanol, propanol) systems is heterogeneous. The increase of the alkyl chain length of the alcohol molecule does not affect the motion of the ionic liquid components; instead, it increases the characteristic times describing the model representation of alcohol molecule diffusion at short and medium times, without affecting diffusion mechanisms.

摘要

基于离子液体溶液动力学性质的分析，构建了氯化二甲基咪唑鎓（dmim/Cl）-醇溶质体系的扩散机制描述，并通过分子动力学模拟研究了一元醇分子结构对其在400 K下dmim/Cl-醇体系中扩散机制的影响。通过对径向分布函数、均方位移、速度自相关函数和色散自相关函数的分析，我们发现，在400 K下，IL dmim/Cl-醇（乙醇、丙醇）体系中所有组分的运动都处于亚扩散状态，并且dmim/Cl-醇（乙醇、丙醇）体系的动力学是不均匀的。醇分子烷基链长度的增加不会影响离子液体组分的运动；相反，它增加了描述醇分子在短时间和中等时间扩散模型表示的特征时间，而不影响扩散机制。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/934b/9043748/8ff830372e97/d1ra05633f-f6.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/934b/9043748/42027840392e/d1ra05633f-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/934b/9043748/f5abb34ae85a/d1ra05633f-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/934b/9043748/8ff830372e97/d1ra05633f-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/934b/9043748/88faea2efd45/d1ra05633f-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/934b/9043748/c635f98743c4/d1ra05633f-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/934b/9043748/a19d5de08679/d1ra05633f-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/934b/9043748/42027840392e/d1ra05633f-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/934b/9043748/f5abb34ae85a/d1ra05633f-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/934b/9043748/8ff830372e97/d1ra05633f-f6.jpg

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