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用分子动力学方法研究了纯硅 ＭＣＭ－２２型分子筛（ＩＴＱ－１）中苯分子的吸附行为．计算结果 表明，模拟采用刚性骨架或柔性骨架对苯分子的扩散系数并没有大的差别，这表明在较低吸附值 的情况下，分子筛骨架的柔性对苯分子吸附和扩散并没有产生大的影响．从吸附质的分子运动轨 迹上看，苯分子的扩散和吸附主要发生在１２元环超笼内，而通过１０元环窗口从一个超笼扩散到 附近的超笼时则需要较高的激发能量．在吸附质的运动过程中，Ｓ１位点和Ｓ２位点附近成对苯分 子之间会产生较强的π－π堆积力，为了使体系在能量上处于最佳，吸附质之间在运动上会保持很 强的协同效应．
The molecular dynamics method was used to study the adsorption behavior of benzene molecules in pure silicon MCM-22 molecular sieve (ITQ-1). The calculated results show that there is no significant difference in the diffusion coefficients of benzene molecules between rigid and flexible skeletons, which indicates that the flexibility of molecular sieve framework does not have a significant effect on the adsorption and diffusion of benzene at lower adsorption values . From the trajectories of the molecular mass of adsorbed matter, the diffusion and adsorption of benzene molecules mainly occur in the 12-membered ring supercages. When 10-membered ring windows diffuse from a supercage to nearby supercages, higher excitation energy . During the movement of adsorbate, the π-π stacking force will be strong between the benzene molecules in the vicinity of the S1 site and the S2 site. In order to make the system at the best energy, Will maintain a strong synergy.