Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite
The self-diffusion of hydrogen in NaX zeolite has been studied by molecular-dynamics simulations for various temperatures and pressures. The results indicate that in the temperature range of 77–293 K and the pressure range of 10–2700 kPa, the self-diffusion coefficients are found to range from 1.61...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/545367 |
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| author | Xiaoming Du |
| author_facet | Xiaoming Du |
| author_sort | Xiaoming Du |
| collection | DOAJ |
| description | The self-diffusion of hydrogen in NaX zeolite has been studied by molecular-dynamics simulations for various temperatures and pressures. The results indicate that in the temperature range of 77–293 K and the pressure range of 10–2700 kPa, the self-diffusion coefficients are found to range from 1.61 × 10−9 m2·s−1 to 3.66 × 10−8 m2·s−1 which are in good agreement with the experimental values from the quasielastic neutron scattering (QENS) and pulse field gradients nuclear magnetic resonance (PFG NMR) measurements. The self-diffusion coefficients decrease with increasing pressure due to packing of sorbate-sorbate molecules which causes frequent collusion among hydrogen molecules in pores and increase with increasing temperature because increasing the kinetic energy of the gas molecules enlarges the mean free path of gas molecule. The activated energy for hydrogen diffusion determined from the simulation is pressure-dependent. |
| format | Article |
| id | doaj-art-3156fb8e11064aa389f9679b4a53c07c |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-3156fb8e11064aa389f9679b4a53c07c2025-02-03T05:46:21ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/545367545367Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type ZeoliteXiaoming Du0School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 110159, ChinaThe self-diffusion of hydrogen in NaX zeolite has been studied by molecular-dynamics simulations for various temperatures and pressures. The results indicate that in the temperature range of 77–293 K and the pressure range of 10–2700 kPa, the self-diffusion coefficients are found to range from 1.61 × 10−9 m2·s−1 to 3.66 × 10−8 m2·s−1 which are in good agreement with the experimental values from the quasielastic neutron scattering (QENS) and pulse field gradients nuclear magnetic resonance (PFG NMR) measurements. The self-diffusion coefficients decrease with increasing pressure due to packing of sorbate-sorbate molecules which causes frequent collusion among hydrogen molecules in pores and increase with increasing temperature because increasing the kinetic energy of the gas molecules enlarges the mean free path of gas molecule. The activated energy for hydrogen diffusion determined from the simulation is pressure-dependent.http://dx.doi.org/10.1155/2013/545367 |
| spellingShingle | Xiaoming Du Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite Journal of Chemistry |
| title | Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite |
| title_full | Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite |
| title_fullStr | Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite |
| title_full_unstemmed | Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite |
| title_short | Molecular-Dynamics Simulation of Self-Diffusion of Molecular Hydrogen in X-Type Zeolite |
| title_sort | molecular dynamics simulation of self diffusion of molecular hydrogen in x type zeolite |
| url | http://dx.doi.org/10.1155/2013/545367 |
| work_keys_str_mv | AT xiaomingdu moleculardynamicssimulationofselfdiffusionofmolecularhydrogeninxtypezeolite |