Details
| Original language | English |
|---|---|
| Pages (from-to) | 69-77 |
| Number of pages | 9 |
| Journal | Microporous and Mesoporous Materials |
| Volume | 235 |
| Early online date | 16 Jun 2016 |
| Publication status | E-pub ahead of print - 16 Jun 2016 |
Abstract
There is experimental evidence from adsorption and permeation studies that methane can enter the Zeolitic Imidazolate Framework (ZIF)-90 framework despite the fact that the critical diameter of methane (3.8 Å) is larger than the window size of ZIF-90 (3.5 Å) assuming a rigid framework. Therefore, adsorption and diffusion of methane in the ZIF-90 were investigated by Molecular Dynamics (MD) and Gibbs Ensemble Monte Carlo. Various interaction force fields have been tested and a suitable one has been proposed. Results of structural and dynamical properties of methane in ZIF-90 are presented. Like for methane in ZIF-8, no gate opening was found in this paper for methane in ZIF-90 up to a pressure of 260 bar. Therefore, the adsorption and diffusion of methane in ZIF-90 can be explained by a flexible framework.
Keywords
- Adsorption, CH4 in ZIF-90, Diffusion, Metal-organic-frameworks, Molecular simulations
ASJC Scopus subject areas
- Chemistry(all)
- Materials Science(all)
- Physics and Astronomy(all)
- Condensed Matter Physics
- Engineering(all)
- Mechanics of Materials
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In: Microporous and Mesoporous Materials, Vol. 235, 16.06.2016, p. 69-77.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Methane in zeolitic imidazolate framework ZIF-90
T2 - Adsorption and diffusion by molecular dynamics and Gibbs ensemble Monte Carlo
AU - Phuong, Vo Thuy
AU - Chokbunpiam, T.
AU - Fritzsche, S.
AU - Remsungnen, T.
AU - Rungrotmongkol, T.
AU - Chmelik, C.
AU - Caro, J.
AU - Hannongbua, S.
PY - 2016/6/16
Y1 - 2016/6/16
N2 - There is experimental evidence from adsorption and permeation studies that methane can enter the Zeolitic Imidazolate Framework (ZIF)-90 framework despite the fact that the critical diameter of methane (3.8 Å) is larger than the window size of ZIF-90 (3.5 Å) assuming a rigid framework. Therefore, adsorption and diffusion of methane in the ZIF-90 were investigated by Molecular Dynamics (MD) and Gibbs Ensemble Monte Carlo. Various interaction force fields have been tested and a suitable one has been proposed. Results of structural and dynamical properties of methane in ZIF-90 are presented. Like for methane in ZIF-8, no gate opening was found in this paper for methane in ZIF-90 up to a pressure of 260 bar. Therefore, the adsorption and diffusion of methane in ZIF-90 can be explained by a flexible framework.
AB - There is experimental evidence from adsorption and permeation studies that methane can enter the Zeolitic Imidazolate Framework (ZIF)-90 framework despite the fact that the critical diameter of methane (3.8 Å) is larger than the window size of ZIF-90 (3.5 Å) assuming a rigid framework. Therefore, adsorption and diffusion of methane in the ZIF-90 were investigated by Molecular Dynamics (MD) and Gibbs Ensemble Monte Carlo. Various interaction force fields have been tested and a suitable one has been proposed. Results of structural and dynamical properties of methane in ZIF-90 are presented. Like for methane in ZIF-8, no gate opening was found in this paper for methane in ZIF-90 up to a pressure of 260 bar. Therefore, the adsorption and diffusion of methane in ZIF-90 can be explained by a flexible framework.
KW - Adsorption
KW - CH4 in ZIF-90
KW - Diffusion
KW - Metal-organic-frameworks
KW - Molecular simulations
UR - http://www.scopus.com/inward/record.url?scp=84981287441&partnerID=8YFLogxK
U2 - 10.1016/j.micromeso.2016.06.029
DO - 10.1016/j.micromeso.2016.06.029
M3 - Article
AN - SCOPUS:84981287441
VL - 235
SP - 69
EP - 77
JO - Microporous and Mesoporous Materials
JF - Microporous and Mesoporous Materials
SN - 1387-1811
ER -