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Elucidating the gue...
Elucidating the guest disorder in structure II argon hydrate : A neutron diffraction isotopic substitution study
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- B. Brant Carvalho, Paulo H. (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK),Stockholm Univ, Dept Mat & Environm Chem, SE-10691 Stockholm, Sweden
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- Mace, Amber, 1980- (författare)
- Uppsala universitet,Strukturkemi
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- Andersson, Ove (författare)
- Umeå universitet,Institutionen för fysik,Umea Univ, Dept Phys, SE-90187 Umea, Sweden
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- Tulk, Chris A. (författare)
- Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA
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- Molaison, Jamie (författare)
- Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA
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- Häussermann, Ulrich (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK),Stockholm Univ, Dept Mat & Environm Chem, SE-10691 Stockholm, Sweden
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(creator_code:org_t)
- Elsevier, 2020
- 2020
- Engelska.
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Ingår i: Journal of Solid State Chemistry. - : Elsevier. - 0022-4596 .- 1095-726X. ; 285
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Clathrate hydrates with the cubic structure II (CS-II) form typically with large guest molecules, such as tetrahydrofuran, trimethylamine oxide, or propane. However, CS-II is also realized for argon hydrate despite the comparatively small van der Waals diameter of the guest (around 3.8 angstrom). Here, the structure of deuterated argon hydrate was studied at ambient pressure in the temperature range 20-95 K using neutron diffraction and comparing natural Ar with Ar-36, which scatters neutrons more than 13 times more efficiently. The procedure allowed to unambiguously establish the positional disorder within the large cages of CS-H, while simultaneously refining host and guest structures. These cages are singly occupied and off-centered argon atoms distribute on two tetrahedron-shaped split positions with a ratio 3:1. Molecular dynamics (MD) simulations revealed that the crystallographic positional disorder structure is due to mobile argon atoms even at 20 K. The MD potential energy distribution confirmed the diffraction model. It is noted that the unit cell volumes of argon hydrate in the investigated temperature range are virtually identical to N-2 hydrate, which has a similar composition at ambient pressure, indicating a very similar (slightly attractive) host-guest interaction.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Clathrate hydrates
- Disorder
- Neutron diffraction
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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