相互作用势对模拟计算单壁碳纳米管物理吸附储氢的影响

采用巨正则Monte Carlo方法模拟氢分子在单壁碳纳米管中的储存与分布,重点研究了Lennard-Jones势、Crowell-Brown势和Silvera- Goldman势对模拟计算单壁碳纳米管物理吸附储氢的影响.计算结果显示,碳纳米管与氢分子间的相互作用宜采用Lennard-Jones势描述;氢分子与氢分子间相互作用的描述则与碳纳米管的管径有关,管径较小时选Lennard-Jones势较佳,管径偏大时取七参数Silvera-Goldman 势更为合理,而三参数Silvera-Goldman势则不宜采用;并给出了相应的理论解释.

The influence of interaction potentials on the computer simulation of hydrogen physisorption in singled-walled carbon nanotubes

Hydrogen storage and distribution in singled-walled carbon nanotubes are simulated with grand canonical Monte Carlo method, and the influence of the Lennard-Jones potential, the Crowell-Brown potential and the Silvera-Goldman potential on the computer simulation of hydrogen physisorption in singled-walled carbon nanotubes is investigated emphatically. Compared with the experimental results, we find that C-H_2 interactions are well modeled with the Lennard-Jones potential. However, H_2-H_2 interaction potentials should be chosen according to the carbon nanotubes' diameters. That is, the Lennard-Jones potential is fit for small singled-walled carbon nanotubes, the seven-parameter Silvera-Goldman potential is suitable for big singled-walled carbon nanotubes, and the three-parameter Silvera-Goldman potential should not be used, and then their theoretical explanations are given.