Computational-chemical assessments of well characterised uniform catalysts

A. Cheetham, J. Gale, A. K. Nowak, B. Peterson, S. Pickett, John Meurig Thomas
{"title":"Computational-chemical assessments of well characterised uniform catalysts","authors":"A. Cheetham, J. Gale, A. K. Nowak, B. Peterson, S. Pickett, John Meurig Thomas","doi":"10.1039/DC9898700079","DOIUrl":null,"url":null,"abstract":"The use of computer-simulation procedures to model the behaviour of zeolites and other well characterised, uniform catalysts is discussed. We describe the prediction of the location of solute molecules and the estimation of heats of adsorption by molecular mechanics (MM) procedures. In addition, the use of Monte Carlo (MC) and molecular dynamics (MD) techniques to study sorbates at high loadings is considered, together with the calculation of diffusion coefficients by MD. The assessment of the stability of known and hypothetical zeolites by lattice-simulation procedures is described and we explore the extension of the method to pillared clays. The possibility of modelling a catalytic reaction mechanism by quantum-mechanical procedures is also examined.","PeriodicalId":12210,"journal":{"name":"Faraday Discussions of The Chemical Society","volume":"97 1","pages":"79-90"},"PeriodicalIF":0.0000,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"8","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Faraday Discussions of The Chemical Society","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1039/DC9898700079","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 8

Abstract

The use of computer-simulation procedures to model the behaviour of zeolites and other well characterised, uniform catalysts is discussed. We describe the prediction of the location of solute molecules and the estimation of heats of adsorption by molecular mechanics (MM) procedures. In addition, the use of Monte Carlo (MC) and molecular dynamics (MD) techniques to study sorbates at high loadings is considered, together with the calculation of diffusion coefficients by MD. The assessment of the stability of known and hypothetical zeolites by lattice-simulation procedures is described and we explore the extension of the method to pillared clays. The possibility of modelling a catalytic reaction mechanism by quantum-mechanical procedures is also examined.
表征良好的均匀催化剂的计算化学评价
讨论了使用计算机模拟程序来模拟沸石和其他具有良好表征的均匀催化剂的行为。我们描述了用分子力学(MM)方法预测溶质分子的位置和估计吸附热。此外,考虑使用蒙特卡罗(MC)和分子动力学(MD)技术来研究高负载下的山山泥,以及用MD计算扩散系数。描述了通过晶格模拟程序评估已知和假设沸石的稳定性,并探索了将该方法扩展到柱状粘土的方法。还探讨了用量子力学方法模拟催化反应机理的可能性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信