By using Brenner potential for intramolecular and LJ potential for intermolecular interactions,we studied the adsorption and storage of H2 molecules in carbon nanotubes in terms of molecular dynamic simulation techniques. After the simulation,the adsorption sites of H2 molecules in nanotubes were analyzed,the pair distribution functions of C-H particals were computed,the mean square displacement of H2 were calculated,and the temperature dependence of diffusion coefficient was studied to investigate the physical absorption phenomena and the transport properties of H2 molecule in carbon nanotubes.%本文采用Brenner及LJ混合势对H2在C纳米管的吸附及H2分子在C纳米管中的扩散性质进行了分子动力学模拟.通过模拟轨迹的分析,分别计算了C-H之间的径向分布函数、H2分子在单壁C纳米管的均方位移及通过对H2分子的均方位移的分析,计算了不同温度下的H2分子在C纳米管中的扩散系数,分析了温度对扩散系数的影响.
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