Mean Residence Time of CO2 Molecules in Flexible ZIF-8 Cages Explored by Molecular Dynamics Simulations
- Diffusion, Adsorption, Carbon dioxide, Zeolitic imidazolate frameworks, Molecular dynamics simulation
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.
|Citation:||Zhen Yang, Lian Liu, Tian Gui, Rong-fei Zhou, Xiang-shu Chen. Mean Residence Time of CO2 Molecules in Flexible ZIF-8 Cages Explored by Molecular Dynamics Simulations[J]. Chinese Journal of Chemical Physics , 2013, 26(5): 553-557. doi: 10.1063/1674-0068/26/05/553-557|