CO2 induced swing effect at imidazolate of zeolitic imidazolate framework-90 using molecular simulations

被引：0
作者：
T. Ploymeerusmee
S. Fritzsche
S. Hannongbua
T. Chokbunpiam
机构：
[1] Chulalongkorn University,Petrochemistry and Polymer Sciences Program, Faculty of Science
[2] University of Leipzig,Institute of Theoretical Physics, Faculty of Physics and Earth Sciences
[3] Chulalongkorn University,Computational Chemistry Unit Cell (CCUC), Department of Chemistry, Faculty of Science
[4] Ramkhamhaeng University,Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science
来源：
Theoretical Chemistry Accounts | 2019年 / 138卷
关键词：
Zeolitic imidazolate framework-90 (ZIF-90); Gate opening; CO; Adsorption; Diffusion; Molecular simulations;
D O I：
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中图分类号：
学科分类号：
摘要：
The influence of adsorbed CO2 molecules on the lattice structure of ZIF-90 has been examined. Parameters verified by adsorption simulations have been used. Two lattice structures corresponding to so-called gate opening can be observed depending upon the amount of adsorbed guest molecules and the temperature. A transition region has been found in which both of the structures appear temporarily leading to broad statistical distributions of window diameters. Diameters up to 4.43 Å are found. An increased window diameter is observed at high temperature even for the empty lattice.
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