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...
I tiakina i:
| Ngā kaituhi matua: | , |
|---|---|
| Hōputu: | Artigo |
| Reo: | Inglês |
| I whakaputaina: |
MDPI AG
2020-12-01
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| Rangatū: | Applied Sciences |
| Ngā marau: | |
| Urunga tuihono: | https://www.mdpi.com/2076-3417/11/1/54 |
| Ngā Tūtohu: |
Kāore He Tūtohu, Me noho koe te mea tuatahi ki te tūtohu i tēnei pūkete!
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