采用巨正则蒙特卡洛模拟与理想吸附溶液理论相结合的方法研究了CH₄、N₂及其混合物在（6，6）碳纳米管簇内的吸附性能。探讨了压力、温度及气相组成对混合物分离性能的影响。CH₄选择性在9.4~10.8变化，并随着压力的升高呈现出先略微上升后下降的趋势。IAST模型可很好地预测压力及气相组成对混合物分离性能的影响，平均相对偏差分别为2.12%和1.49%。此外，随着温度由300 K升高至500 K，CH₄选择性降低了63.19%。

The adsorption performances of (6,6) carbon nanotube clusters for pure CH₄,pure N₂ and their mixture respectively are explored by using Grand canonical Monte Carlo simulation combined with the ideal adsorption solution theory.The effects of pressure,temperature and gaseous composition on the separation performance of mixture are examined.The selectivity of CH₄ changes between 9.4 and 10.8,and shows a trend of first slightly rising and then declining.The IAST model can perfectly predict the effects of pressure and gaseous composition on the separation of mixture with the average relative deviation being 2.12% and 1.49% respectively.Besides,the selectivity of CH₄ reduces by 63.19% as temperature rises from 300 K to 500 K.