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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular Dynamics Simulation Study of Ethylene Glycol, Ethylenediamine, and 2-Aminoethanol. 1. The Local Structure in Pure Liquids
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Molecular Dynamics Simulation Study of Ethylene Glycol, Ethylenediamine, and 2-Aminoethanol. 1. The Local Structure in Pure Liquids

机译：乙二醇，乙二胺和2-氨基乙醇的分子动力学模拟研究。 1.纯液体中的局部结构

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This paper describes a comparative molecular dynamics (MD) simulation study of the local structure of pure liquid ethylene glycol (EG), ethylenediamine (ED), and 2-aminoethanol (AE), which are three well-known representatives of 1,2-disubstituted ethanes. As an essential component of this investigation, 12 molecular models were constructed and their gas-phase characteristics were determined. The results obtained for the molecular geometries were compared with the most reliable experimental estimates, to test different force fields and molecular representations. Liquid-phase simulations were then performed on the more successful (OPLS-based) models. The heats of vaporization and self-diffusion coefficients were used as criteria for the final selection of molecular models to be used in our subsequent detailed structural analysis. The dihedral angle distributions were calculated and relative populations of rotational isomers, with respect to the central dihedral angle, were determined. It was confirmed that, for pure liquid EG and AE, the gauche conformation accounts for the major population of isomers, whereas ED exhibits a significant population of trans conformers. The analysis of radial distribution functions (RDFs), in conjunction with calculated numbers of nearest neighbors around the O and N atoms of the main functional groups, provided some structural insights into the hydrogen-bonding pattern of the systems studied. The number of strongly hydrogen-bonded neighboring groups was determined, and their possible positions were located by means of spatial distribution functions (SDFs). The possibility of three- and four-membered nearest-neighbor arrangements (comprised of two strong and, at most, two weak hydrogen bonds) found around O and N atoms leads to the conclusion that, in the pure liquids of EG, ED, and AE, the generalized hydrogen-bonding pattern can be described as a three-dimensional, branched network.
机译：本文描述了纯液体乙二醇（EG），乙二胺（ED）和2-氨基乙醇（AE）的局部结构的比较分子动力学（MD）模拟研究，这是1,2-的三个著名代表二取代的乙烷。作为这项研究的重要组成部分，构建了12个分子模型并确定了它们的气相特性。将分子几何结构获得的结果与最可靠的实验估计值进行比较，以测试不同的力场和分子表示形式。然后在更成功的（基于OPLS的）模型上进行了液相模拟。汽化热和自扩散系数被用作最终选择分子模型的标准，该分子模型将用于我们随后的详细结构分析。计算二面角分布，并确定相对于中心二面角的旋转异构体的相对种群。已证实，对于纯液体EG和AE，gauche构象占主要的异构体群体，而ED则显示出大量反式构象剂。径向分布函数（RDFs）的分析，结合计算得出的主要官能团的O和N原子周围最近邻的数量，为研究系统的氢键模式提供了一些结构上的见识。确定了强氢键键合的相邻基团的数目，并通过空间分布函数（SDF）确定了它们的可能位置。在O和N原子周围发现三元和四元最近邻排列（由两个强氢键，至多两个弱氢键组成）的可能性导致得出这样的结论：在纯液体EG，ED和AE，广义氢键模式可以描述为三维分支网络。

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