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Neutron scattering ...
Neutron scattering study of polyamorphic THF·17(H2O) : toward a generalized picture of amorphous states and structures derived from clathrate hydrates
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- B. Brant Carvalho, Paulo H., 1990- (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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- Ivanov, Mikhail (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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- Andersson, Ove (författare)
- Umeå universitet,Institutionen för fysik
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- Loerting, Thomas (författare)
- Institute of Physical Chemistry, University of Innsbruck, Innsbruck, Austria
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- Bauer, Marion (författare)
- Institute of Physical Chemistry, University of Innsbruck, Innsbruck, Austria
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- Tulk, Chris A. (författare)
- Oak Ridge National Laboratory, Oak Ridge, TN, USA
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- Haberl, Bianca (författare)
- Oak Ridge National Laboratory, Oak Ridge, TN, USA
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- Daemen, Luke L. (författare)
- Oak Ridge National Laboratory, Oak Ridge, TN, USA
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- Molaison, Jamie J. (författare)
- Oak Ridge National Laboratory, Oak Ridge, TN, USA
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- Amann-Winkel, Katrin (författare)
- Institute of Physical Chemistry, University of Innsbruck, Innsbruck, Austria
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- Lyubartsev, Alexander P., 1962- (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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- Bull, Craig L. (författare)
- ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Oxon, Didcot, United Kingdom; School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh, UK
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- Funnell, Nicholas P. (författare)
- ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Oxon, Didcot, UK
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- Häussermann, Ulrich, 1964- (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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(creator_code:org_t)
- Royal Society of Chemistry, 2023
- 2023
- Engelska.
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 25:21, s. 14981-14991
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https://doi.org/10.1...
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https://umu.diva-por... (primary) (Raw object)
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- From crystalline tetrahydrofuran clathrate hydrate, THF-CH (THF·17H2O, cubic structure II), three distinct polyamorphs can be derived. First, THF-CH undergoes pressure-induced amorphization when pressurized to 1.3 GPa in the temperature range 77-140 K to a form which, in analogy to pure ice, may be called high-density amorphous (HDA). Second, HDA can be converted to a densified form, VHDA, upon heat-cycling at 1.8 GPa to 180 K. Decompression of VHDA to atmospheric pressure below 130 K produces the third form, recovered amorphous (RA). Results from neutron scattering experiments and molecular dynamics simulations provide a generalized picture of the structure of amorphous THF hydrates with respect to crystalline THF-CH and liquid THF·17H2O solution (∼2.5 M). Although fully amorphous, HDA is heterogeneous with two length scales for water-water correlations (less dense local water structure) and guest-water correlations (denser THF hydration structure). The hydration structure of THF is influenced by guest-host hydrogen bonding. THF molecules maintain a quasiregular array, reminiscent of the crystalline state, and their hydration structure (out to 5 Å) constitutes ∼23H2O. The local water structure in HDA is reminiscent of pure HDA-ice featuring 5-coordinated H2O. In VHDA, the hydration structure of HDA is maintained but the local water structure is densified and resembles pure VHDA-ice with 6-coordinated H2O. The hydration structure of THF in RA constitutes ∼18 H2O molecules and the water structure corresponds to a strictly 4-coordinated network, as in the liquid. Both VHDA and RA can be considered as homogeneous.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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B. Brant Carvalh ...
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Ivanov, Mikhail
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Andersson, Ove
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Loerting, Thomas
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Bauer, Marion
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Tulk, Chris A.
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Haberl, Bianca
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Daemen, Luke L.
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Molaison, Jamie ...
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Amann-Winkel, Ka ...
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Lyubartsev, Alex ...
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Bull, Craig L.
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Funnell, Nichola ...
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Häussermann, Ulr ...
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