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 CH_4 and H_2 gas...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Institute for Condensed Matter Physics
2017-06-01
|
| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.5488/CMP.20.23002 |
| _version_ | 1828826353668980736 |
|---|---|
| author | T. Kovács S. Papp T. Kristóf |
| author_facet | T. Kovács S. Papp T. Kristóf |
| author_sort | T. Kovács |
| collection | DOAJ |
| description | 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 CH_4 and H_2 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 CH_4 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 CH_4 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. |
| first_indexed | 2024-12-12T14:38:20Z |
| format | Article |
| id | doaj.art-476e0662f6ee453f88c99cd3e728f9bd |
| institution | Directory Open Access Journal |
| issn | 1607-324X |
| language | English |
| last_indexed | 2024-12-12T14:38:20Z |
| publishDate | 2017-06-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-476e0662f6ee453f88c99cd3e728f9bd2022-12-22T00:21:20ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2017-06-012022300210.5488/CMP.20.23002Membrane separation study for methane-hydrogen gas mixtures by molecular simulationsT. KovácsS. PappT. KristófDirect 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 CH_4 and H_2 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 CH_4 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 CH_4 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.https://doi.org/10.5488/CMP.20.23002gas permeationzeolite membranesteady-statemolecular dynamics |
| spellingShingle | T. Kovács S. Papp T. Kristóf Membrane separation study for methane-hydrogen gas mixtures by molecular simulations Condensed Matter Physics gas permeation zeolite membrane steady-state molecular dynamics |
| title | Membrane separation study for methane-hydrogen gas mixtures by molecular simulations |
| title_full | Membrane separation study for methane-hydrogen gas mixtures by molecular simulations |
| title_fullStr | Membrane separation study for methane-hydrogen gas mixtures by molecular simulations |
| title_full_unstemmed | Membrane separation study for methane-hydrogen gas mixtures by molecular simulations |
| title_short | Membrane separation study for methane-hydrogen gas mixtures by molecular simulations |
| title_sort | membrane separation study for methane hydrogen gas mixtures by molecular simulations |
| topic | gas permeation zeolite membrane steady-state molecular dynamics |
| url | https://doi.org/10.5488/CMP.20.23002 |
| work_keys_str_mv | AT tkovacs membraneseparationstudyformethanehydrogengasmixturesbymolecularsimulations AT spapp membraneseparationstudyformethanehydrogengasmixturesbymolecularsimulations AT tkristof membraneseparationstudyformethanehydrogengasmixturesbymolecularsimulations |