Gate Opening, Diffusion, and Adsorption of CO2 and N2 Mixtures in ZIF-8

被引：43

作者：

Chokbunpiam, T. ^{[1
]}

Fritzsche, S. ^{[2
,3
]}

Chmelik, C. ^{[4
]}

Caro, J. ^{[5
]}

Janke, W. ^{[3
]}

Hannongbua, S. ^{[2
]}

机构：

[1] Ramkhamhang Univ, Dept Chem, Fac Sci, Bangkok 10240, Thailand

[2] Chulalongkorn Univ, Dept Chem, Fac Sci, Computat Chem Unit Cell, Bangkok 10330, Thailand

[3] Univ Leipzig, Fac Phys & Geosci, Inst Theoret Phys, Postfach 100920, D-04009 Leipzig, Germany

[4] Univ Leipzig, Fac Phys & Geosci, Inst Expt Phys 1, Postfach 100920, D-04009 Leipzig, Germany

[5] Leibniz Univ Hannover, Inst Phys Chem & Electrochem, Callinstr 3-3A, D-30167 Hannover, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2016年 / 120卷 / 41期

关键词：

ZEOLITIC IMIDAZOLATE FRAMEWORK-8; MOLECULAR-DYNAMICS SIMULATIONS; CARBON-DIOXIDE; FORCE-FIELD; FLEXIBILITY; SEPARATION; MEMBRANES; ETHANE; CH4; HYDROCARBONS;

D O I：

10.1021/acs.jpcc.6b05506

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Diffusion and adsorption of CO2/N-2 mixtures in the zeolitic imidazolate framework ZIF-8 are investigated by molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) simulations. Structural changes called "gate opening" could be found for the adsorbed single-component gases and for the mixture. The gate opening appears for the mixture at a total number of guest molecules per cavity between that for the pure CO2 and that for the pure N-2 but closer to that of N-2 which is lower. Due to the stronger dependence of CO2 adsorption upon the temperature in comparison with N-2, the adsorption selectivity is predicted to be higher at lower temperatures, which is in accordance with experimental findings.

引用

页码：23458 / 23468

页数：11

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