受限于碳纳米管中水分子微观结构的分子动力学模拟研究

摘要

Molecular dynamics simulation were performed to study microscopic structure of water molecules confined in the different diameters of carbon nanotubes. Changing the temperature, the radial distribution function diagram of the water molecules confined in the carbon nanotubes was made. By doing the mean square displacement versus time graph of water molecules in carbon nanotubes, diffusion coefficient of water molecules in different diameters of carbon nanotubes was calculated with Einstein method, and it was compared with the diffusion coefficient of water molecules calculated by Knudsen diffusion.%利用分子动力学模拟研究受限于不同管径中水分子的微观结构，改变温度，做出受限水分子的径向分布函数图，并对比说明。通过做水分子在碳纳米管内的均方位移与时间关系图，利用Einstein法算出不同管径中水分子的扩散系数，与利用Knudsen扩散公式计算出的水分子的扩散系数进行比较。