Intra-Cage Structure, Vibrations and Tetrahedral-Site Hopping of H<sub>2</sub> and D<sub>2</sub> in Doubly-Occupied 5<sup>12</sup>6<sup>4</sup> Cages in sII Clathrate Hydrates from Path-Integral and Classical Molecular Dynamics
The intra-cage behaviour of guest H<sub>2</sub> and D<sub>2</sub> molecules in doubly occupied 5<sup>12</sup>6<sup>4</sup> cages in structure-II (sII) clathrate hydrates were investigated using classical and path-integral molecular dynamics at 100 K. We probed the structure of tetrahedral sites, pro...
Tallennettuna:
| Päätekijät: | , |
|---|---|
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
MDPI AG
2020-12-01
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| Sarja: | Applied Sciences |
| Aiheet: | |
| Linkit: | https://www.mdpi.com/2076-3417/11/1/54 |
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