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• W3117667074 abstract "The intra-cage behaviour of guest H2 and D2 molecules in doubly occupied 51264 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, proton vibrations, localised molecular rattling timescales at sites, and the jump-diffusion travel of H2 and D2 molecules between sites. The site-diffusion model was correlated with experimental neutron scattering data, and the cage occupancies were then discussed in light of recent state-of-the-art experimental and theoretical findings in the literature." @default.
• W3117667074 created "2021-01-05" @default.
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• W3117667074 date "2020-12-23" @default.
• W3117667074 modified "2023-09-27" @default.
• W3117667074 title "Intra-Cage Structure, Vibrations and Tetrahedral-Site Hopping of H2 and D2 in Doubly-Occupied 51264 Cages in sII Clathrate Hydrates from Path-Integral and Classical Molecular Dynamics" @default.
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• W3117667074 doi "https://doi.org/10.3390/app11010054" @default.
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