Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy
In this work, constant pressure Gibbs ensemble Monte Carlo (GEMC) simulations were applied as an alternative to grand canonical Monte Carlo (GCMC) simulations to calculate gas hydrate occupancy as function of temperature and pressure. Both rigid and flexible hydrate lattice models were investigated....
| Published in: | Journal of Natural Gas Science and Engineering |
|---|---|
| Main Authors: | , |
| Format: | Text |
| Language: | unknown |
| Published: |
DigitalCommons@URI
2015
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| Subjects: | |
| Online Access: | https://digitalcommons.uri.edu/che_facpubs/619 https://doi.org/10.1016/j.jngse.2015.05.038 |
| _version_ | 1827416602236157952 |
|---|---|
| author | Henley, Heath Lucia, Angelo |
| author_facet | Henley, Heath Lucia, Angelo |
| author_sort | Henley, Heath |
| collection | University of Rhode Island: DigitalCommons@URI |
| container_start_page | 446 |
| container_title | Journal of Natural Gas Science and Engineering |
| container_volume | 26 |
| description | In this work, constant pressure Gibbs ensemble Monte Carlo (GEMC) simulations were applied as an alternative to grand canonical Monte Carlo (GCMC) simulations to calculate gas hydrate occupancy as function of temperature and pressure. Both rigid and flexible hydrate lattice models were investigated. GEMC structure I methane hydrate occupancy results using the flexible lattice model agree with experimentally measured values and van der Waals-Platteeuw (vdW-P) theory with AAD of 3.67% and 2.68% respectively whereas occupancy results using a rigid lattice model agree with the vdW-P model and literature data with an AAD of 1.02% and 2.78% respectively. The models are validated using occupancy results to predict methane hydrate dissociation pressures. The results compare favorably to previous results and experimental data. An AAD of 0.35% and 0.47% in predicted dissociation temperatures was obtained for the rigid and flexible hydrate lattice models, respectively. |
| format | Text |
| genre | Methane hydrate |
| genre_facet | Methane hydrate |
| id | ftunivrhodeislan:oai:digitalcommons.uri.edu:che_facpubs-1621 |
| institution | Open Polar |
| language | unknown |
| op_collection_id | ftunivrhodeislan |
| op_container_end_page | 452 |
| op_doi | https://doi.org/10.1016/j.jngse.2015.05.038 |
| op_relation | https://digitalcommons.uri.edu/che_facpubs/619 doi:10.1016/j.jngse.2015.05.038 https://doi.org/10.1016/j.jngse.2015.05.038 |
| op_source | Chemical Engineering Faculty Publications |
| publishDate | 2015 |
| publisher | DigitalCommons@URI |
| record_format | openpolar |
| spelling | ftunivrhodeislan:oai:digitalcommons.uri.edu:che_facpubs-1621 2025-03-23T15:40:05+00:00 Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy Henley, Heath Lucia, Angelo 2015-09-01T07:00:00Z https://digitalcommons.uri.edu/che_facpubs/619 https://doi.org/10.1016/j.jngse.2015.05.038 unknown DigitalCommons@URI https://digitalcommons.uri.edu/che_facpubs/619 doi:10.1016/j.jngse.2015.05.038 https://doi.org/10.1016/j.jngse.2015.05.038 Chemical Engineering Faculty Publications Gas hydrate hydration number Gas hydrate occupancy Gas hydrate thermodynamics Gibbs ensemble Monte Carlo simulation MCCCS Towhee Methane hydrate text 2015 ftunivrhodeislan https://doi.org/10.1016/j.jngse.2015.05.038 2025-02-26T13:36:10Z In this work, constant pressure Gibbs ensemble Monte Carlo (GEMC) simulations were applied as an alternative to grand canonical Monte Carlo (GCMC) simulations to calculate gas hydrate occupancy as function of temperature and pressure. Both rigid and flexible hydrate lattice models were investigated. GEMC structure I methane hydrate occupancy results using the flexible lattice model agree with experimentally measured values and van der Waals-Platteeuw (vdW-P) theory with AAD of 3.67% and 2.68% respectively whereas occupancy results using a rigid lattice model agree with the vdW-P model and literature data with an AAD of 1.02% and 2.78% respectively. The models are validated using occupancy results to predict methane hydrate dissociation pressures. The results compare favorably to previous results and experimental data. An AAD of 0.35% and 0.47% in predicted dissociation temperatures was obtained for the rigid and flexible hydrate lattice models, respectively. Text Methane hydrate University of Rhode Island: DigitalCommons@URI Journal of Natural Gas Science and Engineering 26 446 452 |
| spellingShingle | Gas hydrate hydration number Gas hydrate occupancy Gas hydrate thermodynamics Gibbs ensemble Monte Carlo simulation MCCCS Towhee Methane hydrate Henley, Heath Lucia, Angelo Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy |
| title | Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy |
| title_full | Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy |
| title_fullStr | Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy |
| title_full_unstemmed | Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy |
| title_short | Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy |
| title_sort | constant pressure gibbs ensemble monte carlo simulations for the prediction of structure i gas hydrate occupancy |
| topic | Gas hydrate hydration number Gas hydrate occupancy Gas hydrate thermodynamics Gibbs ensemble Monte Carlo simulation MCCCS Towhee Methane hydrate |
| topic_facet | Gas hydrate hydration number Gas hydrate occupancy Gas hydrate thermodynamics Gibbs ensemble Monte Carlo simulation MCCCS Towhee Methane hydrate |
| url | https://digitalcommons.uri.edu/che_facpubs/619 https://doi.org/10.1016/j.jngse.2015.05.038 |