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
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

Mean Residence Time of CO2 Molecules in Flexible ZIF-8 Cages Explored by Molecular Dynamics Simulations

doi: 10.1063/1674-0068/26/05/553-557
  • 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Mean Residence Time of CO2 Molecules in Flexible ZIF-8 Cages Explored by Molecular Dynamics Simulations

doi: 10.1063/1674-0068/26/05/553-557

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.

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
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

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