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首页> 外文期刊>Russian Journal of Physical Chemistry >Investigating Hydrogen Bonds in Liquid Ethylene Glycol Structure by Means of Molecular Dynamics
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Investigating Hydrogen Bonds in Liquid Ethylene Glycol Structure by Means of Molecular Dynamics

机译：借助分子动力学研究液态乙二醇结构中的氢键

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摘要

Models of liquid ethylene glycol are built by means of molecular dynamics at temperatures ranging between 268 and 443 K, with 1000 molecules in rectangular parallelepiped basic cells. The dependences of structures of O-H···O hydrogen bonds on modeling time and temperature are analyzed. It is found that the hydrogen bonds emerge at different sites of a model, thus forming a hydrogen bonds network that is continuously rebuilt under the action of thermal fluctuations. The number of hydrogen bonds in the models is observed to decrease when the temperature is raised. The energy of hydrogen bond formation is found to be -20.0 ± 2.6 kJ mol~(-1), the average bond lifetime is 370 ps at 268 K and 147 ps at 323 K, and the activation energy of hydrogen bond rupture at these temperatures is ~12.1 kJ mol~(-1). It is concluded that the data on the breaking of H-bonds at temperatures of 323 to 443 K can be explained by the molecules moving away from each other as a result of diffusive motion, accompanied by rearrangement of the hydrogen bonds network. The concentration of dimers in the models is shown to be rather low, while the average energy of forming a dimer from two ethylene glycol molecules is -35.4 kJ mol~(-1).
机译：液态乙二醇的模型是通过分子动力学在268和443 K之间的温度范围内建立的，在长方体基本单元中有1000个分子。分析了O-H···O氢键结构对建模时间和温度的依赖性。发现氢键出现在模型的不同位置，因此形成了在热波动的作用下不断重建的氢键网络。当温度升高时，模型中的氢键数量减少。氢键形成的能量为-20.0±2.6 kJ mol〜（-1），平均键寿命在268 K时为370 ps，在323 K时为147 ps，在这些温度下氢键断裂的活化能是〜12.1 kJ mol〜（-1）。结论是，在323至443 K的温度下，氢键断裂的数据可以通过分子由于扩散运动而彼此远离而伴随着氢键网络的重排来解释。模型中二聚体的浓度较低，而由两个乙二醇分子形成二聚体的平均能量为-35.4 kJ mol〜（-1）。

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