【摘要】 采用巨正则蒙特卡罗方法 ,模拟常温、1 0MPa下氢在扶手椅型多壁壁碳纳米管中的物理吸附过程 .氢分子之间、氢分子与碳原子之间的相互作用采用Lennard Jones势能模型 .研究了双壁碳纳米管外 (内 )径固定而内 (外 )径改变时的物理吸附储氢情况 ,发现氢分子主要储存在双壁碳纳米管的管壁附近 ,当双壁碳纳米管的内外管壁间距由 0 .34nm增大到 0 .6 1或 0 .88nm时可有效增加物理吸附储氢量 ,并给出了相应的理论解释 .在此基础上 ,计算了管壁间距为 0 .34、0 .6 1和 0 .88nm时的三壁碳纳米管的物理吸附储氢量 ,并与相同条件下单壁和双壁碳纳米管的物理吸附储氢量作了比较 ,发现多壁碳纳米管的物理吸附储氢量随碳管层数的增加而减小 .更多还原

【Abstract】 The physisorption of hydrogen stored in armchair multi-walled carbon nanotubes (MWCNTs) is simulated by the grand canonical Monte Carlo (GCMC) method on the condition of 10 MPa at normal temperature. Hydrogen-hydrogen and hydrogen-carbon interactions are both modeled with Lennard-Jones potential. The hydrogen storage in double-walled carbon nanotubes (DWCNTs) has been investigated on the condition that the internal or external radius is changed while the other radius remains constant. The results show that hydrogen molecules are mostly absorbed near the tube walls, and the hydrogen storage capacity is improved effectively when the difference between the internal radius and the external radius increases from 0.34 to 0.61 or 0.88 nm. Its simple theoretic explanation also is given. Furthermore, the capacity of hydrogen physisorbed in three-walled carbon nanotubes (TWCNTs) is calculated when the wall-wall distance is 0.34, 0.61 and 0.88 nm respectively. Then its hydrogen storage capacity is compared with that of single-walled carbon nanotubes (SWCNTs) and DWCNTs, and it is discovered that the capacity of hydrogen physisorbed in MWCNTs decreases as the number of wall increases.更多还原