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

Abstract

Abstract 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 nano-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.