水与乙醇分子在金管内吸附作用的分子动力学研究(英文)

Adsorption Mechanism and Dynamic Behavior of Water and Ethanol Molecules Inside Au Nanotubes

使用分子动力学研究了乙醇与水分子在纳米金管内按照不同比例混合时的吸附现象,并利用径向密度分布函数及水和乙醇分子所形成的平均氢键数来探讨纳米限制效应.结果表明,径向密度分布函数和氢键数目受纳米金管影响较大.另外,水与金管之间的作用力比乙醇与金管之间的大,导致水分子形成的平均氢键数不同于乙醇分子的.

Molecular dynamics simulation was used to investigate the behavior of pure water molecules, ethanol molecules, and water/ ethanol mixture at various weight fractions inside Au nanotubes. The radius density distributions and the probability of the number of hydrogen bonds per water and ethanol molecule were used to investigate the nanc^confined effect. The results show that the radius density distributions and the number of hydrogen bonds are significantly influenced by Au nanotube and display different behavior from those at bulk environment. In addition, the interaction between water molecules and the Au nanotube is stronger than that between ethanol molecules and the Au nanotube, resulting in the variance in the number of hydrogen bonds per water and ethanol molecule.