氢在单壁碳纳米管中吸附的计算机模拟

采用巨正则系综蒙特卡罗(Grand Canonical Ensemble Monte Carlo，GCEMC)方法模拟了不同结构参数(管径和管间距)的单壁碳纳米管在不同操作工况(温度和压力)下的吸附储氢性能。由计算结果发现，在不同管间距的情况下，不同的管径对吸附性能的影响不同：在管间距较小的情况下，吸附储氢重量百分比和体积百分比均随管径的增大而增大；在管间距较大的情况下，吸附储氢的体积百分比却随管径的增大而减小。在不同的操作工况下，存在一个最优的管间距，能使吸附储氢的体积百分比达到最大值。通过模拟，得到77K下最接近DOE能量密度标准的碳纳米管结构参数和操作工况。

THE COMPUTER SIMULATION OF HYDROGEN ADSORPTION IN SINGLE-WALLED CARBON NANOTUBE

Hydrogen adsorption storage ability of single - walled carbon nanotube with different tube diameter and inter-spacing was simulated with Grand Canonical Ensemble Monte Carlo method in different operation temperature and pressure. Based on the calculation results, the diameter of the nanotube has effect on the adsorption ability with the different inter-spacing. There is the optimal inter-spacing which can make the highest volume percentage of hydrogen adsorption storage under the different operation situations. The structural and operation parameters of carbon nanotube adjacent to the energy density standard of DOE were obtained in 77 K by simulation.