| DOI | Trouver le DOI : https://doi.org/10.1063/1.1953577 |
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| Auteur | Rechercher : Alavi, Saman1; Rechercher : Ripmeester, John1; Rechercher : Klug, Dennis1 |
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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 | crystal structure; deuterium; deuterium compounds; hydrogen neutral molecules; molecular dynamics method; water |
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| Résumé | Molecular-dynamics simulations are used to study the stability of structure II hydrogen clathrates with different H2 guest occupancies. Simulations are done at pressures of 2.5 kbars and 1.013 bars and for temperatures ranging from 100 to 250 K. For a structure II unit cell with 136 water molecules, H2 guest molecule occupancies of 0舑64 are studied with uniform occupancies among each type of cage. The simulations show that at 100 K and 2.5 kbars, the most stable configurations have single occupancy in the small cages and quadruple occupancy in the large cages. The optimum occupancy for the large cages decreases as the temperature is raised. Double occupancy in the small cages increases the energy of the structures and causes tetragonal distortion in the unit cell. The spatial distribution of the hydrogen guest molecules in the cages is determined by studying the guest-water and guest-guest radial distribution functions at various temperatures. |
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| Date de publication | 2005 |
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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 | 12337973 |
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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 | eb130005-ee79-4138-ba2d-55f92d620b38 |
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| Enregistrement créé | 2009-09-10 |
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| Enregistrement modifié | 2020-04-07 |
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