受限于单壁碳纳米管中水的分子动力学模拟

Molecular Dynamics Simulation of Water Molecules Confined in Single-wall Carbon Nanotube

对受限于不同直径和不同负载量情况下的纳米碳管中的水分子进行动力学模拟.研究发现:水分子在碳纳米管中的扩散经历二种方式,先是弹道扩散,然后是正常扩散;水在单壁碳纳米管中的扩散系数远远大于一般分子筛中的扩散系数.

Molecular dynamics simulations were performed for water molecules confined in carbon nanotubes of various diameters（1.22-2.17nm）,and results showed that water molecules diffusion in carbon nanotubes undergo two ways,first ballistic diffusion,then it is normal diffusion;In addition,the diffusion coefficients of water in single-walled carbon nanotubes are much larger than ordinary zeolites.