In this work, we used atomistic level simulations to study water molecules confined between an epoxy layer and alumina substrate. Water is responsible for many complex reactions at the interface of substrate, which makes understanding characteristic properties of water at this particular confinement essential. Three different confinement sizes were selected. The substrate is hydroxylated gamma alumina and the organic coating layer is constructed with epoxy molecules. Different properties such as density, mobility and displacement, inter-molecular structures, power spectra, and hydrogen bond energy of water molecules were obtained. The results are studied in connection with the size of confinement. It is shown that the properties of water in this type of confinement are different from the bulk water and as the size of confinement decreases, some of the unique behaviors of water molecules are revealed.

在这项工作中，我们使用原子能级模拟研究限制在环氧层和氧化铝基材之间的水分子。水是导致底物界面许多复杂反应的原因，这使得必须了解在此特定限制条件下水的特性。选择了三种不同的限制尺寸。基材为羟基化的γ-氧化铝，有机涂层由环氧分子构成。获得了不同的特性，例如密度，迁移率和位移，分子间结构，功率谱和水分子的氢键能。研究结果与限制的大小有关。结果表明，这种限制条件下的水的性质与散装水不同，并且随着限制条件的减小，