【摘要】 采用巨正则系综的蒙特卡罗方法 ( GCMC)模拟常温 ( T=2 93 K)时氢气在单壁碳纳米管中的吸附过程 .氢气分子之间、氢气分子与碳原子之间的相互作用采用 Lennard-Jones模型 .其中 ,将氢气对整个碳纳米管中所有碳原子的作用进行加和 ,以获得氢气分子与单根给定半径的碳纳米管的相互作用模型 .研究和讨论了 5种半径的碳纳米管在 2 93 K时的吸附等温线以及在 2 93 K和 5MPa时给定半径的碳纳米管的吸附量随管间距离的变化更多还原

【Abstract】 The adsorption of hydrogen gas into single walled carbon nanotubes (SWNTs) is studied by Grand Canonical Monte Carlo simulation. Hydrogen hydrogen and hydrogen carbon interactions are both modeled with Lennard Jones potential. Hydrogen carbon interactions are integrated over the whole nanotube to get the molecule wall interactions. Five adsorption isotherms of different tube diameters at 293 K and two adsorption curves of different van der Waals (VDW) distances at 293 K and 5 MPa are displayed. The influence on adsorption of different SWNTs′ diameters and VDW distances are discussed.更多还原