Molecular dynamics simulations of choline chloride and ascorbic acid deep eutectic solvents: Investigation of structural and dynamics properties

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2024-04-26 DOI:10.1016/j.jmgm.2024.108784

Kexin Cheng, Xuchen Xu, Jilun Song, Yu Chen, Zigui Kan, Caolong Li

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Abstract

Deep eutectic solvents (DESs) composed of choline chloride (ChCl) and ascorbic acid (AA) were investigated using the molecular dynamics (MD) simulations. The analyses of the configuration, radial distribution function (RDFs), coordination number, spatial distribution function (SDFs), interaction energies, hydrogen bond number, and self-diffusion coefficient of the ChCl/AA binary systems of different concentrations showed that the stability of the hydrogen bond network and the mutual attraction between systems were the strongest at the experimental eutectic concentration (molar ratio of 2:1). In our simulated temperature range from 303.15 to 353.15 K, the hydrogen bonding network of ChCl/AA DES does not undergo considerable alterations, indicating that its stability was insensitive to temperature. In addition, the influence of the water content on the ChCl/AA DES system was further investigated. The simulated results revealed that the water molecules could disrupt the formation of the hydrogen bonding network by occupyin positions that are essential for the formation of hydrogen bonds within the DES system.

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氯化胆碱和抗坏血酸深度共晶溶剂的分子动力学模拟：结构和动力学特性研究

利用分子动力学（MD）模拟研究了氯化胆碱（ChCl）和抗坏血酸（AA）组成的深共晶溶剂（DES）。对不同浓度 ChCl/AA 二元体系的构型、径向分布函数（RDF）、配位数、空间分布函数（SDF）、相互作用能、氢键数和自扩散系数的分析表明，在实验共晶浓度（摩尔比为 2:1）下，氢键网络的稳定性和体系间的相互吸引力最强。在我们模拟的 303.15 至 353.15 K 的温度范围内，ChCl/AA DES 的氢键网络没有发生很大的变化，表明其稳定性对温度不敏感。此外，我们还进一步研究了水含量对 ChCl/AA DES 系统的影响。模拟结果表明，水分子占据了 DES 系统中形成氢键所必需的位置，从而破坏了氢键网络的形成。

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.