模板剂与MCM-22分子筛匹配作用的分子模拟计算

Computational Study on the Interactions between the Templates and MCM-22 Zeolite

本文用Monte Carlo方法和分子力学方法研究了模板剂分子六次甲基亚胺(HMI)在MCM -２２分子筛孔道中的排布与取向。模拟结果表明模板剂分子能够稳定地嵌入在MCM-２２ 分子筛的超笼、窗口和正弦孔道中。对这三种位置上模板剂与分子筛骨架之间的主客体非键 相互作用能(包括范德华能和库仑能)进行了计算，结果表明模板剂分子与分子筛的骨架之 间作用力主要以范德华吸引力为主。本文还进一步讨论了模板剂分子的结构导向作用和对骨 架Al的靶向作用。

Monte Carlo simulation and molecul ar mechanics techniques have been used to predict the location and orientation o f hexamethyleneimine(HMI)template molecules in the channels of MCM-22zeolit e.The calculation results show that the HMI molecules can stably dock in the su percages,the crossing windows and the sinusoidal channels of the zeolite.By en ergy minimization for the guest-host non-bonding interactions between the temp lates and the framework,which including VDW,Columbic interactions,we draw the conclusion that the interactions are mostly contributed by VDW attractions.The results in this paper provide important information for understanding the struc ture directing effect of the template and its orientating effect on the location of the framework aluminum atoms on the framework.