中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Computational study on the interactions between the templates and MCM-22 zeolite
作者: Zhou, DH;  Yang, MM;  Wang, Y;  Yang, G;  Liu, XC
关键词: MCM-22 zeolite ;  template ;  host-guest non-bonding interactions ;  Monte Carlo calculation ;  molecular mechanics
刊名: CHINESE JOURNAL OF INORGANIC CHEMISTRY
发表日期: 2004
卷: 20, 期:1, 页:41-47
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
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.
关键词[WOS]: MAS-NMR ;  CATALYSTS ;  ADSORPTION ;  LOCATION ;  ALUMINUM ;  ACIDITY ;  ABILITY ;  FTIR ;  AL
语种: 英语
WOS记录号: WOS:000187803500007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139495
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhou, DH]'s Articles
 [Yang, MM]'s Articles
 [Wang, Y]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhou, DH]‘s Articles
 [Yang, MM]‘s Articles
 [Wang, Y]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace