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| 模板剂与ＭＣＭ-22分子筛匹配作用的分子模拟计算 | |
| 引用本文： | 周丹红,杨明媚,王 妍,杨 刚,刘宪春.模板剂与ＭＣＭ-22分子筛匹配作用的分子模拟计算[J].无机化学学报,2004,20(1):41-47. |
| 作者姓名： | 周丹红 杨明媚 王 妍 杨 刚 刘宪春 |
| 作者单位： | 1. 辽宁师范大学化学系,大连,116029;中国科学院大连化学物理研究所,催化基础国家重点实验室,大连,116023 2. 辽宁师范大学化学系,大连,116029 3. 中国科学院大连化学物理研究所,催化基础国家重点实验室,大连,116023 |
| 基金项目： | 辽宁省教 育厅基金资助项目(No．202122025) |
| 摘 要： | 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。 |
| 关 键 词： | ＭＣＭ-22分子筛 模板剂 主客体非键相互作用 Ｍｏｎｔｅ Ｃａｒｌｏ方法 分子力学 |
| 修稿时间： | 2003年7月2日 |
Computational Study on the Interactions between the Templates and MCM-22 Zeolite |
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| ZHOU Dan-Hong,YANG Ming-Mei,WANG Yan,YANG Gang and LIU Xian-Chun.Computational Study on the Interactions between the Templates and MCM-22 Zeolite[J].Chinese Journal of Inorganic Chemistry,2004,20(1):41-47. | |
| Authors: | ZHOU Dan-Hong YANG Ming-Mei WANG Yan YANG Gang and LIU Xian-Chun |
| Institution: | Department of Chemistry, Liaoning Normal University, Dalian 116029;State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023,Department of Chemistry, Liaoning Normal University, Dalian 116029,State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023,State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 and State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 |
| Abstract: | Monte Carlo simulation and molecular mechanics techniques have been used to predict the location and orientation of hexamethyleneimine (HMI) template molecules in the channels of MCM-22 zeolite.The calculation results show that the HMI molecules can stably dock in the supercages,the crossing windows and the sinusoidal channels of the zeolite.By energy minimization for the guest-host non-bonding interactions between the templates 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 structure directing effect of the template and its orientating effect on the location of the framework aluminum atoms on the framework. |
| Keywords: | MCM-22zeolite te mplate host-guest non-bonding interactions Monte Carlo calculation molecular m echanics |
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