Experimental and computational study of binary mixture ethanolamine and 2-amino-2-methyl-1-propanol

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2024-06-20 DOI:10.1016/j.jmgm.2024.108816

Mastaneh Chaboksavar, Azim Soltanabadi

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Abstract

The present work involves experimental and computational investigations into the density of pure and mixed states of ethanolamine (ET) and 2-amino-2-methyl-1-propanol (AMP) under a pressure of 1 atm and temperatures ranging from 293.15 K to 333.15 K The density data were used to derive the excess molar volume, thermal expansion coefficient, and isothermal coefficient of pressure excess molar enthalpy. The Redlich–Kister equation was employed to calculate the excess molar and its accompanying coefficients. In the gas phase, density functional theory (DFT) was utilized to explore the most stable structures of ET … ET, AMP … AMP, and the ET … AMP mixture. Molecular dynamics simulation (MD) was used to calculate the structural properties of these mixtures in the liquid phase. Radial distribution function (RDFs) combined distribution function (CDF) and spatial distribution function (SDF) in different mole fractions calculated in the liquid phase. The intramolecular and intermolecular interactions of ethanolamine and AMP were obtained using the radial distribution function in different molar fractions. It was found that the ethanolamine molecule has a greater tendency to form intramolecular hydrogen bonds, while the AMP molecule has a greater tendency to form intermolecular hydrogen bonds.

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乙醇胺和 2-氨基-2-甲基-1-丙醇二元混合物的实验和计算研究

本研究对乙醇胺（ET）和 2-氨基-2-甲基-1-丙醇（AMP）在 1 atm 压力和 293.15 K 至 333.15 K 温度范围内的纯态和混合态密度进行了实验和计算研究。采用 Redlich-Kister 方程计算过量摩尔及其伴随系数。在气相中，利用密度泛函理论（DFT）探索 ET ... ET、AMP ... AMP 和 ET ... AMP 混合物的最稳定结构。分子动力学模拟（MD）用于计算这些混合物在液相中的结构特性。计算了液相中不同分子分数的径向分布函数（RDF）、组合分布函数（CDF）和空间分布函数（SDF）。利用不同摩尔分数下的径向分布函数得出了乙醇胺和 AMP 的分子内和分子间相互作用。结果发现，乙醇胺分子更倾向于形成分子内氢键，而 AMP 分子更倾向于形成分子间氢键。

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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.