中文摘要：

采用巨正则系综蒙特卡罗（GCMC）方法模拟了甲烷分子在AFS型分子筛中的吸附量，并和Diiren等人（Langmuir,2004，20：2683）设计的金属有机骨架中的甲烷吸附量进行比较，发现AFS型沸石分子筛对甲烷分子有很好的吸附性能，AFS型分子筛是中低压吸附储存天然气系统中的一种比较理想的吸附剂．采用Dubinin Asakhov（DA）微孔分析方法，分析了沸石结构对甲烷储量大小的影响，总结了影响甲烷储量大小的物理因素．

英文摘要：

The adsorption of methane in AFS molecular sieves was investigated by a grand canonical Monte Carlo （GCMC） simulation. The results were compared with the methane adsorption in IRMOF-6 materials obtained by Diiren et al. （Langmuir, 2004, 20： 2683）. It was indicated that the adsorbed amouts in AFS were very striking. AFS molecular sieve is relative ideal adsorbent in the adsorbs storage natural gas system at the medium and low pressure. The Dubinin-Astakhov （DA） method was employed to analyze the physical factors that affect the storage of methane.