Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 69-77 |
| Seitenumfang | 9 |
| Fachzeitschrift | Microporous and Mesoporous Materials |
| Jahrgang | 235 |
| Frühes Online-Datum | 16 Juni 2016 |
| Publikationsstatus | Veröffentlicht - 15 Nov. 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.
ASJC Scopus Sachgebiete
- Chemie (insg.)
- Allgemeine Chemie
- Werkstoffwissenschaften (insg.)
- Allgemeine Materialwissenschaften
- Physik und Astronomie (insg.)
- Physik der kondensierten Materie
- Ingenieurwesen (insg.)
- Werkstoffmechanik
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in: Microporous and Mesoporous Materials, Jahrgang 235, 15.11.2016, S. 69-77.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › 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 - 2016/11/15
Y1 - 2016/11/15
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 -