Guest-host interactions and lattice expansivities in clathrate hydrates
The interactions of guest molecules/atoms with the water frame in clathrate hydrates (gas hydrates) were recently found to be considerably stronger than previosuly assumed. This has important consequences for the understanding of water interactions in general and it helps to explain the observed lattice constants and expansivities of gas hydrates. Moreover, very different behaviour of the guest rattling modes were observed ranging from highly harmonic (Xe) to highly anharmonic (N2). At this stage we are unable to quantify the link between rattling modes, their anharmonicity and the lattice expansivity. Yet, in recent work we could show that the description of guest modes with an Einstein oscillator model can capture some of the anomalous features of lattice expansivity. Now we want to study this link for some exemplaric systems (N2, O2, CO2- and Xe-clathrates) by combining diffraction (expansivity) and inelastic scattering work (rattling modes). These clathrates differ significantly in their guest mode anharmonicity and lattice expansivities and should thus allow to test the range of applicability of the dynamic models constructed.
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KUHS Werner Friedrich; FALENTY Andrzej; Thomas C. Hansen; KOZA Michael Marek and ZIMMER Oliver. (2016). Guest-host interactions and lattice expansivities in clathrate hydrates. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-25-254
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