【摘要】 介绍计算机模拟碳纳米管结构和储氢过程。着重介绍了计算机模拟碳纳米管储氢的两种方法 ,巨正则蒙特卡罗方法和第一原理分子动力学方法 ,给出了相关的理论依据、关键数据和已经获得的主要实验结果。同时 ,根据研究过程中发现的问题 ,对今后这方面的工作提出几点建议更多还原

【Abstract】 This paper introduces that a computer simulates the structure of carbon nanotubes and the process of storing hydrogen in them.The two methods of simulating storing hydrogen in Carbon Nanotubes,Grand Canonical Monte Carlo and First Principle Molecular Dynamics,are mainly discussed and some results gained from experiments are given.Meanwhile,several suggestions for future work are put forward.更多还原