DOI | Trouver le DOI : https://doi.org/10.1063/1.4874636 |
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Auteur | Rechercher : Trueba, A.T.1; Rechercher : Kroon, M.C.; Rechercher : Peters, C.J.; Rechercher : Moudrakovski, I.L.1; Rechercher : Ratcliffe, C.I.1; Rechercher : Alavi, S.1; Rechercher : Ripmeester, J.A.1 |
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Affiliation | - Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
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Format | Texte, Article |
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Sujet | defects; hydration; hydrogen bonds; industrial applications; molecular dynamics; molecules; nuclear magnetic resonance spectroscopy; NMR spectroscopy; clathrate hydrate; gas separations; guest-host interactions; hydrogen-bond formation; molecular dynamics simulations; NMR chemical shifts; temperature analysis; temperature conditions; gas hydrates |
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Résumé | Prospective industrial applications of clathrate hydrates as materials for gas separation require further knowledge of cavity distortion, cavity selectivity, and defects induction by guest-host interactions. The results presented in this contribution show that under certain temperature conditions the guest combination of CH3F and a large polar molecule induces defects on the clathrate hydrate framework that allow intercage guest dynamics. 13C NMR chemical shifts of a CH3F/CH4/TBME sH hydrate and a temperature analysis of the 2H NMR powder lineshapes of a CD3F/THF sII and CD3F/TBME sH hydrate, displayed evidence that the populations of CH4 and CH3F in the D and D′ cages were in a state of rapid exchange. A hydrogen bonding analysis using molecular dynamics simulations on the TBME/CH3F and TBME/CH4 sH hydrates showed that the presence of CH3F enhances the hydrogen bonding probability of the TBME molecule with the water molecules of the cavity. Similar results were obtained for THF/CH3F and THF/CH4 sII hydrates. The enhanced hydrogen bond formation leads to the formation of defects in the water hydrogen bonding lattice and this can enhance the migration of CH3F molecules between adjacent small cages. © 2014 AIP Publishing LLC. |
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Date de publication | 2014 |
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Dans | |
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Langue | anglais |
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Publications évaluées par des pairs | Oui |
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Numéro NPARC | 21272190 |
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Exporter la notice | Exporter en format RIS |
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Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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Identificateur de l’enregistrement | a690e2b4-888e-40c2-a04f-ac9b024d4473 |
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Enregistrement créé | 2014-07-23 |
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Enregistrement modifié | 2020-04-22 |
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