中文摘要：

有各种各样的 Si/Al 比率的 NanZSM-5 类型沸石的框架被构造了并且优化与分子动态熄灭模拟。结果证明包括契约长度和原子起诉， NanZSM-5 类型沸石的结构参数与那些由 ab initio 簇计算预言了一致。Si 原子的原子费用与更低的 Si/Al 比率在 NanZSM-5 类型沸石被转移到更高的地，这也被观察。然后，有各种各样的 Si/Al 比率的 NanZSM-5 上的 isobutene 的吸附被调查了使用宏大正规整体蒙特卡罗模拟和 Cvff-300-1.01 forcefield。模仿的吸附数量在对试验性的数据的好同意。把事实基于这些，吸附数量和 NanZSM-5 上的 isobutene 的吸附等温线上的 Si/Al 比率的效果被预言。结果显示那 Si/Al 比率为 isobutene 的吸附是重要的，当 Si/Al 比率被增加，吸附数量被减少，它能被解释 Na+ 阳离子的原子充电将极大地影响 isobutene 的电子两倍契约由于库仑力量。另外， isobutene 的吸附地点和有 NanZSM-5 的 isobutene 的相互作用精力也被讨论。

英文摘要：

Frameworks of NanZSM-5 type zeolites with various Si/A1 ratios have been constructed and optimized with molecular dynamic quench simulation. The results show that the structure parameters of NanZSM-5 type zeolite, including the bond length and atomic charges, are consistent with those predicted by ab initio cluster calculations. It was also observed that atomic charges of Si atoms were shifted to higher field in NanZSM-5 type zeolite with lower Si/Al ratio. Then, the adsorption of isobutene on NanZSM-5 with various Si/Al ratios has been investigated using grand canonical ensemble Monte Carlo simulation and Cvff-300-1.01 forcefield. The simulated adsorption amount was in good agreement with the experimental data. Based on these facts, the effects of Si/Al ratio on the adsorption amount and adsorption isotherms of isobutene on NanZSM-5 were predicted. The results indicated that Si/Al ratio was important for the adsorption of isobutene and the adsorption amount was decreased as the Si/Al ratio was increased, which can be explained that the atomic charge of Na^＋ cation would influence greatly the π electrons of the isobutene double bond due to the Coulomb force. In addition, the adsorption sites of isobutene and interaction energy of isobutene with NanZSM-5 were also discussed.