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Mean Residence Time of CO2 Molecules in Flexible ZIF-8 Cages Explored by Molecular Dynamics Simulations
Zhen Yang, Lian Liu, Tian Gui, Rong-fei Zhou, Xiang-shu Chen*
College of Chemistry and Chemical Engineering, Jiangxi Inorganic Membrane Materials Engineering Research Center, Jiangxi Normal University, Nanchang 330022, China
Abstract:
The adsorption sites and diffusion mechanism of CO2 molecules in the flexible Zn(MeIM)2 (MeIM=2-methylimidazole) (ZIF-8) have been investigated by grand canonical Monte Carlo and molecular dynamics simulations. A reasonable time correlation function is for the first time constructed to explore the mean residence time of CO2 molecules in the ZIF-8 cages, suggesting that CO2 molecules can remain in the same cage for up to several tens of picosec-onds. Furthermore, we find that the mean residence time almost linearly increases with the increasing pressure (or loading) at 273 and 298 K.
Key words:  Diffusion, Adsorption, Carbon dioxide, Zeolitic imidazolate frameworks, Molecular dynamics simulation
FundProject:
二氧化碳在柔性ZIF-8笼中平均停留时间的分子动力学模拟
杨振, 刘恋, 桂田, 周荣飞, 陈祥树*
江西师范大学化学化工学院,江西无机膜材料研究中心,南昌330022
摘要:
采用巨正则蒙特卡洛和分子动力学模拟方法研究了二氧化碳分子在柔性ZIF-8材料中吸附位点和扩散机理. 通过构建合理的时间相关函数,得出了二氧化碳分子在柔性ZIF-8笼中的平均停留时间. 结果表明,二氧化碳分子待在同一个笼中的停留时间可达到几十个皮秒. 并且发现平均停留时间几乎随着压力(或负载量)的增加而线性增加.
关键词:  扩散,吸附,二氧化碳,沸石咪唑酯骨架,分子模拟
DOI:10.1063/1674-0068/26/05/553-557
分类号: