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

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

Zhen Yang, Lian Liu, Tian Gui, Rong Fei Zhou, Xiang Shu Chen

Jiangxi Normal University

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

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 picoseconds. Furthermore, we find that the mean residence time almost linearly increases with the increasing pressure (or loading) at 273 and 298 K.

Original language	English
Pages (from-to)	553-557
Number of pages	5
Journal	Chinese Journal of Chemical Physics
Volume	26
Issue number	5
DOIs	https://doi.org/10.1063/1674-0068/26/05/553-557
State	Published - 27 Oct 2013
Externally published	Yes

Keywords

Adsorption
Carbon dioxide
Diffusion
Molecular dynamics simulation
Zeolitic imidazolate frameworks

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10.1063/1674-0068/26/05/553-557

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title = "Mean residence time of co2 molecules in flexible zif-8 cages explored by molecular dynamics simulations",

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 picoseconds. Furthermore, we find that the mean residence time almost linearly increases with the increasing pressure (or loading) at 273 and 298 K.",

keywords = "Adsorption, Carbon dioxide, Diffusion, Molecular dynamics simulation, Zeolitic imidazolate frameworks",

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T1 - Mean residence time of co2 molecules in flexible zif-8 cages explored by molecular dynamics simulations

AU - Yang, Zhen

AU - Liu, Lian

AU - Gui, Tian

AU - Zhou, Rong Fei

AU - Chen, Xiang Shu

PY - 2013/10/27

Y1 - 2013/10/27

N2 - 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 picoseconds. Furthermore, we find that the mean residence time almost linearly increases with the increasing pressure (or loading) at 273 and 298 K.

AB - 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 picoseconds. Furthermore, we find that the mean residence time almost linearly increases with the increasing pressure (or loading) at 273 and 298 K.

KW - Adsorption

KW - Carbon dioxide

KW - Diffusion

KW - Molecular dynamics simulation

KW - Zeolitic imidazolate frameworks

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DO - 10.1063/1674-0068/26/05/553-557

M3 - 文章

AN - SCOPUS:84887882562

SN - 1674-0068

VL - 26

SP - 553

EP - 557

JO - Chinese Journal of Chemical Physics

JF - Chinese Journal of Chemical Physics

IS - 5

ER -

Mean residence time of co₂ molecules in flexible zif-8 cages explored by molecular dynamics simulations

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Keywords

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