【摘要】 目的从分子动力学的角度研究乙醇/水混合物的结构性质,研究二元混合物的局部结构。方法模拟中乙醇分子采用点点刚性模型,水分子采用TIP4P模型,在全浓度范围内计算O-O和O-H径向分布函数。结果从径向分布函数和相关的配位数中,发现混合物中水-水的关联和纯水相比显著加强,而随着水浓度的增加,乙醇-乙醇的氢键结构逐渐被打破。结论乙醇-水的结构随乙醇浓度的增加而加强。更多还原

【Abstract】 Objective: To study the structure properties and the local structures of mixtures of ethanol/water mixtures at 298.15K by molecular dynamics simulation.Methods: The simulations were performed bu the use of a relatively simple rigid site-site model for ethanol and the TIP4P water and the local structures of mixtures were studied in the whole scope.Results: With the increase of water,the hydrogen-bond was broken gradually.Conclusion:The ethanol-water structure is enhanced with the increase of ethanol.更多还原