Membrane separation study for methane-hydrogen gas mixtures by molecular simulations
Direct simulation results for stationary gas transport through pure silica zeolite membranes (MFI, LTA and DDR types) are presented using a hybrid, non-equilibrium molecular dynamics simulation methodology introduced recently. The intermolecular potential models for the investigated CH₄ and H₂ gas...
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| Date: | 2017 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2017
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| Series: | Condensed Matter Physics |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/156985 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Membrane separation study for methane-hydrogen gas mixtures by molecular simulations / T. Kovács, S. Papp, T. Kristóf // Condensed Matter Physics. — 2017. — Т. 20, № 2. — С. 23002: 1–13. — Бібліогр.: 32 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| Summary: | Direct simulation results for stationary gas transport through pure silica zeolite membranes (MFI, LTA and DDR
types) are presented using a hybrid, non-equilibrium molecular dynamics simulation methodology introduced
recently. The intermolecular potential models for the investigated CH₄ and H₂ gases were taken from literature.
For different zeolites, the same atomic (Si and O) interaction parameters were used, and the membranes were
constructed according to their real (MFI, LTA, or DDR) crystal structures. A realistic nature of the applied potential parameters was tested by performing equilibrium adsorption simulations and by comparing the calculated
results with the data of experimental adsorption isotherms. The results of transport simulations carried out at
25°C and 125°C, and at 2.5, 5 or 10 bar clearly show that the permeation selectivities of CH₄ are higher than the
corresponding permeability ratios of pure components, and significantly differ from the equilibrium selectivities
in mixture adsorptions. We experienced a transport selectivity in favor of CH4 in only one case. A large discrepancy between different types of selectivity data can be attributed to dissimilar mobilities of the components in
a membrane, their dependence on the loading of a membrane, and the unlike adsorption preferences of the
gas molecules. |
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