Molecular dynamics simulations are performed for mixtures of ethylene glycol (EG) and water with EG mass fraction of $C_i=$ 0%, 20%, 40%, 60%, 80%, 100%. The extensively studied ethanol (EA) and water mixed solutions are also calculated for comparison. Both structure and dynamics properties are analyzed. When the $C_i$ increase from 0% to 100%, the intermolecular structure of solvent-solvent exhibits different degrees of clustering except for EG-EG. The intermolecular structure of EG-EG is not obvious affected by the EG mass fraction until the $C_i$ is increased to 80%. Intramolecular structure of EG is represented by the dihedral angular probability distribution of OCCO and HOCC, which is mainly determined by the force field rather than the EG mass fraction. In this paper, using General Amber force field, OCCO and HOCC angles show agreement with available experimental data and OPLS-AA-SEI-M force field. EG mass fraction do not affect the probability distribution of OCCO and have a small influence on the t/g probability distribution of HOCC. The dynamics properties of hydrogen bond (HB) breaking is found to decelerate with EG mass fraction increases. The different mechanisms of the longer scale HB lifetimes for EG and EA are also discussed.

对乙二醇（EG）和水的质量分数为EG的混合物进行分子动力学模拟 $C_{\mathrm{一世}}=$0％，20％，40％，60％，80％，100％。还计算了广泛研究的乙醇（EA）和水混合溶液以进行比较。分析了结构和动力学特性。当。。。的时候$C_{\mathrm{一世}}$当从0％增加到100％时，除了EG-EG之外，溶剂-溶剂的分子间结构表现出不同的聚集度。EG质量分数对EG-EG的分子间结构没有明显影响。$C_{\mathrm{一世}}$增加到80％。EG的分子内结构由OCCO和HOCC的二面角概率分布表示，这主要由力场而不是EG质量分数决定。在本文中，使用通用琥珀色力场，OCCO和HOCC角与可用的实验数据和OPLS-AA-SEI-M力场显示出一致。EG质量分数不影响OCCO的概率分布，而对HOCC的t / g概率分布影响很小。发现氢键（HB）断裂的动力学性质随着EG质量分数的增加而降低。还讨论了EG和EA更长的HB寿命的不同机制。