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首页> 外文期刊>Journal of Molecular Liquids >Ethylene glycol revisited: Molecular dynamics simulations and visualization of the liquid and its hydrogen-bond network☆
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Ethylene glycol revisited: Molecular dynamics simulations and visualization of the liquid and its hydrogen-bond network☆

机译：再谈乙二醇：液体及其氢键网络的分子动力学模拟和可视化☆

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摘要

Molecular dynamics simulations of liquid ethylene glycol described by the OPLS-AA force field were performed to gain insight into its hydrogen-bond structure. We use the population correlation function as a statistical measure for the hydrogen-bond lifetime. In an attempt to understand the complicated hydrogen-bonding, we developed new molecular visualization tools within the Vish Visualization shell and used it to visualize the life of each individual hydrogen-bond. With this tool hydrogen-bond formation and breaking as well as clustering and chain formation in hydrogen-bonded liquids can be observed directly. Liquid ethylene glycol at room temperature does not show significant clustering or chain building. The hydrogen-bonds break often due to the rotational and vibrational motions of the molecules leading to an H-bond half-life time of approximately 1.5 ps. However, most of the H-bonds are reformed again so that after 50 ps only 40% of these H-bonds are irreversibly broken due to diffusional motion. This hydrogenbond half-life time due to diffusional motion is 80.3 ps. The work was preceded by a careful check of various OPLS-based force fields used in the literature. It was found that they lead to quite different angular and H-bond distributions.
机译：进行了由OPLS-AA力场描述的液态乙二醇的分子动力学模拟，以了解其氢键结构。我们使用人口相关函数作为氢键寿命的统计量度。为了理解复杂的氢键，我们在Vish Visualization外壳内开发了新的分子可视化工具，并使用它来可视化每个氢键的寿命。使用该工具，可以直接观察到氢键液体中氢键的形成和断裂以及簇和链的形成。室温下的液态乙二醇未显示出明显的聚集或链状形成。氢键经常由于分子的旋转和振动运动而断裂，从而导致大约1.5 ps的H键半衰期。但是，大多数H键会再次进行重组，因此在50 ps之后，由于扩散运动，这些H键中只有40％被不可逆地破坏。由于扩散运动，该氢键半衰期为80.3 ps。在进行这项工作之前，先仔细检查文献中使用的各种基于OPLS的力场。发现它们导致完全不同的角度和氢键分布。

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