A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence
Monte Carlo and molecular dynamics simulations were done with three recent water models TIP4P/2005 (Transferable Intermolecular Potential with 4 Points/2005), TIP4P/Ice (Transferable Intermolecular Potential with 4 Points/ Ice) and TIP4Q (Transferable Intermolecular Potential with 4 charges) combin...
| Autores principales: | , , |
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| Formato: | Artículo |
| Lenguaje: | inglés |
| Publicado: |
2016
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| Materias: | |
| Acceso en línea: | http://eprints.uanl.mx/14794/1/29.pdf |
| _version_ | 1824414143578374144 |
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| author | Luis, Daniel García González, Alcione Saint Martin, Humberto |
| author_facet | Luis, Daniel García González, Alcione Saint Martin, Humberto |
| author_sort | Luis, Daniel |
| collection | Repositorio Institucional |
| description | Monte Carlo and molecular dynamics simulations were done with three recent water models TIP4P/2005 (Transferable Intermolecular Potential with 4 Points/2005), TIP4P/Ice
(Transferable Intermolecular Potential with 4 Points/ Ice) and TIP4Q (Transferable Intermolecular Potential with 4 charges) combined with two models for methane: an all-atom one OPLS-AA (Optimal Parametrization for the Liquid State) and a united-atom one (UA); a correction for the C–O interaction was applied to the latter and used in a third set of simulations. The models were validated by comparison to experimental values of the free energy of hydration at 280, 300, 330 and 370 K, all
under a pressure of 1 bar, and to the experimental radial distribution functions at 277, 283 and 291 K, under a pressure of 145 bar. Regardless of the combination rules used for σC,O, good agreement was found, except when the correction to the UA model was applied. Thus, further simulations of the sI hydrate were performed with the united-atom model to compare the thermal expansivity to the experiment. A final set of simulations was done with the UA methane model and the three water models, to study the sI hydrate-liquid water-gas coexistence at 80, 230 and 400 bar. The melting temperatures were compared to the experimental values. The results show the need to perform simulations with various different models to attain a reliable and robust molecular image of the
systems of interest. |
| format | Article |
| id | eprints-14794 |
| institution | UANL |
| language | English |
| publishDate | 2016 |
| record_format | eprints |
| spelling | eprints-147942020-05-13T15:23:10Z http://eprints.uanl.mx/14794/ A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence Luis, Daniel García González, Alcione Saint Martin, Humberto QD Química Monte Carlo and molecular dynamics simulations were done with three recent water models TIP4P/2005 (Transferable Intermolecular Potential with 4 Points/2005), TIP4P/Ice (Transferable Intermolecular Potential with 4 Points/ Ice) and TIP4Q (Transferable Intermolecular Potential with 4 charges) combined with two models for methane: an all-atom one OPLS-AA (Optimal Parametrization for the Liquid State) and a united-atom one (UA); a correction for the C–O interaction was applied to the latter and used in a third set of simulations. The models were validated by comparison to experimental values of the free energy of hydration at 280, 300, 330 and 370 K, all under a pressure of 1 bar, and to the experimental radial distribution functions at 277, 283 and 291 K, under a pressure of 145 bar. Regardless of the combination rules used for σC,O, good agreement was found, except when the correction to the UA model was applied. Thus, further simulations of the sI hydrate were performed with the united-atom model to compare the thermal expansivity to the experiment. A final set of simulations was done with the UA methane model and the three water models, to study the sI hydrate-liquid water-gas coexistence at 80, 230 and 400 bar. The melting temperatures were compared to the experimental values. The results show the need to perform simulations with various different models to attain a reliable and robust molecular image of the systems of interest. 2016 Article PeerReviewed text en cc_by_nc_nd http://eprints.uanl.mx/14794/1/29.pdf http://eprints.uanl.mx/14794/1.haspreviewThumbnailVersion/29.pdf Luis, Daniel y García González, Alcione y Saint Martin, Humberto (2016) A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence. International Journal of Molecular Sciences, 17 (6). p. 378. ISSN 1422-0067 http://doi.org/10.3390/ijms17060378 doi:10.3390/ijms17060378 |
| spellingShingle | QD Química Luis, Daniel García González, Alcione Saint Martin, Humberto A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence |
| thumbnail | https://rediab.uanl.mx/themes/sandal5/images/online.png |
| title | A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence |
| title_full | A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence |
| title_fullStr | A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence |
| title_full_unstemmed | A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence |
| title_short | A Theoretical Study of the Hydration of Methane, from the Aqueous Solution to the sI Hydrate-Liquid Water-Gas Coexistence |
| title_sort | theoretical study of the hydration of methane from the aqueous solution to the si hydrate liquid water gas coexistence |
| topic | QD Química |
| url | http://eprints.uanl.mx/14794/1/29.pdf |
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