First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water,The Journal of Physical Chemistry B

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First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-01-05 00:00:00 , DOI: 10.1021/acs.jpcb.7b10422
Evgenii O. Fetisov ₁ , David B. Harwood ₁ , I-Feng William Kuo ₂ , Samah E. E. Warrag ₃ , Maaike C. Kroon ₃ , Cor J. Peters ₃ , J. Ilja Siepmann _{1,

4}

Affiliation

First-principles molecular dynamics simulations in the canonical ensemble at temperatures of 333 and 363 K and at the corresponding experimental densities are carried out to investigate the behavior of the 1:2 choline chloride/urea (reline) deep eutectic solvent and its equimolar mixture with water. Analysis of atom–atom radial and spatial distribution functions and of the H-bond network reveals the microheterogeneous structure of these complex liquid mixtures. In neat reline, the structure is governed by strong H-bonds of the trans- and cis-H atoms of urea to the chloride ion. In hydrous reline, water competes for the anions, and the H atoms of urea have similar propensities to bond to the chloride ions and the O atoms of urea and water. The vibrational spectra exhibit relatively broad peaks reflecting the heterogeneity of the environment. Although the 100 ps trajectories allow only for a qualitative assessment of transport properties, the simulations indicate that water is more mobile than the other species and its addition also fosters faster motion of urea.

中文翻译：

一种深共晶溶剂的第一性原理分子动力学研究：氯化胆碱/尿素及其与水的混合物

在333和363 K的温度下以及在相应的实验密度下，对规范集合进行了第一性原理的分子动力学模拟，以研究1：2氯化胆碱/尿素（线性）深共熔溶剂及其与等摩尔混合物的行为。水。对原子-原子的径向和空间分布函数以及氢键网络的分析揭示了这些复杂液体混合物的微观结构。整齐换衬，该结构是由强氢键支配反式-和顺式尿素的H原子为氯离子。在含水线中，水竞争阴离子，尿素的H原子具有与氯离子和尿素及水的O原子键合的相似倾向。振动光谱显示出相对较宽的峰，反映了环境的异质性。尽管100 ps的轨迹仅允许对运输特性进行定性评估，但模拟表明水比其他物种更易流动，而且水的添加还促进了尿素的更快运动。

更新日期：2018-01-05

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