Details
| Original language | English |
|---|---|
| Pages (from-to) | 36-41 |
| Number of pages | 6 |
| Journal | Journal of membrane science |
| Volume | 377 |
| Issue number | 1-2 |
| Early online date | 22 Jan 2011 |
| Publication status | Published - 15 Jul 2011 |
Abstract
Initiated by separation factors of up to 15 between CH4 and H2 found in experiments of gas mixture permeation through a newly developed ZIF-8 membrane the diffusion of CH4 and H2 in ZIF-8 has been investigated by IR microscopy and molecular dynamics simulations. Several well known interaction parameter sets for simulations have been tested. It turned out that the H2/CH4-ZIF-8 system is very sensitive with respect to the choice of these parameters. The large differences in the diffusion behavior of CH4 and H2 are investigated by microscopic simulation tools and compared with experiments. A parameter set has been found that gives reasonable agreement with experimental IR and membrane permeation results.
Keywords
- IRM measurements, Molecular dynamics, Permeation measurements, ZIF-8 membrane
ASJC Scopus subject areas
- Biochemistry, Genetics and Molecular Biology(all)
- Biochemistry
- Materials Science(all)
- General Materials Science
- Chemistry(all)
- Physical and Theoretical Chemistry
- Chemical Engineering(all)
- Filtration and Separation
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In: Journal of membrane science, Vol. 377, No. 1-2, 15.07.2011, p. 36-41.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Diffusion of CH4 and H2 in ZIF-8
AU - Hertäg, Loreen
AU - Bux, Helge
AU - Caro, Jürgen
AU - Chmelik, Christian
AU - Remsungnen, Tawun
AU - Knauth, Markus
AU - Fritzsche, Siegfried
PY - 2011/7/15
Y1 - 2011/7/15
N2 - Initiated by separation factors of up to 15 between CH4 and H2 found in experiments of gas mixture permeation through a newly developed ZIF-8 membrane the diffusion of CH4 and H2 in ZIF-8 has been investigated by IR microscopy and molecular dynamics simulations. Several well known interaction parameter sets for simulations have been tested. It turned out that the H2/CH4-ZIF-8 system is very sensitive with respect to the choice of these parameters. The large differences in the diffusion behavior of CH4 and H2 are investigated by microscopic simulation tools and compared with experiments. A parameter set has been found that gives reasonable agreement with experimental IR and membrane permeation results.
AB - Initiated by separation factors of up to 15 between CH4 and H2 found in experiments of gas mixture permeation through a newly developed ZIF-8 membrane the diffusion of CH4 and H2 in ZIF-8 has been investigated by IR microscopy and molecular dynamics simulations. Several well known interaction parameter sets for simulations have been tested. It turned out that the H2/CH4-ZIF-8 system is very sensitive with respect to the choice of these parameters. The large differences in the diffusion behavior of CH4 and H2 are investigated by microscopic simulation tools and compared with experiments. A parameter set has been found that gives reasonable agreement with experimental IR and membrane permeation results.
KW - IRM measurements
KW - Molecular dynamics
KW - Permeation measurements
KW - ZIF-8 membrane
UR - http://www.scopus.com/inward/record.url?scp=79955072291&partnerID=8YFLogxK
U2 - 10.1016/j.memsci.2011.01.019
DO - 10.1016/j.memsci.2011.01.019
M3 - Article
AN - SCOPUS:79955072291
VL - 377
SP - 36
EP - 41
JO - Journal of membrane science
JF - Journal of membrane science
SN - 0376-7388
IS - 1-2
ER -