Computational study on the interactions between the templates and MCM-22 zeolite
文献类型：期刊论文
| 作者 | Zhou, DH; Yang, MM; Wang, Y; Yang, G; Liu, XC |
| 刊名 | chinese journal of inorganic chemistry
 |
| 出版日期 | 2004 |
| 卷号 | 20期号:1页码:41-47 |
| 关键词 | MCM-22 zeolite template host-guest non-bonding interactions Monte Carlo calculation molecular mechanics |
| 英文摘要 | 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, inorganic & nuclear |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | mas-nmr ; catalysts ; adsorption ; location ; aluminum ; acidity ; ability ; ftir ; al |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000187803500007 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139495]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, DH,Yang, MM,Wang, Y,et al. Computational study on the interactions between the templates and MCM-22 zeolite[J]. chinese journal of inorganic chemistry,2004,20(1):41-47. |
| APA | Zhou, DH,Yang, MM,Wang, Y,Yang, G,&Liu, XC.(2004).Computational study on the interactions between the templates and MCM-22 zeolite.chinese journal of inorganic chemistry,20(1),41-47. |
| MLA | Zhou, DH,et al."Computational study on the interactions between the templates and MCM-22 zeolite".chinese journal of inorganic chemistry 20.1(2004):41-47. |
入库方式： OAI收割
来源：大连化学物理研究所
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