Search: WFRF:(Brant L J)
> (2020-2024) >
Neutron scattering ...
Neutron scattering study of polyamorphic THF·17(H2O) : toward a generalized picture of amorphous states and structures derived from clathrate hydrates
-
- B. Brant Carvalho, Paulo H., 1990- (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
-
- Ivanov, Mikhail (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
-
- Andersson, Ove (author)
- Umeå universitet,Institutionen för fysik
-
show more...
-
- Loerting, Thomas (author)
- Institute of Physical Chemistry, University of Innsbruck, Innsbruck, Austria
-
- Bauer, Marion (author)
- Institute of Physical Chemistry, University of Innsbruck, Innsbruck, Austria
-
- Tulk, Chris A. (author)
- Oak Ridge National Laboratory, Oak Ridge, TN, USA
-
- Haberl, Bianca (author)
- Oak Ridge National Laboratory, Oak Ridge, TN, USA
-
- Daemen, Luke L. (author)
- Oak Ridge National Laboratory, Oak Ridge, TN, USA
-
- Molaison, Jamie J. (author)
- Oak Ridge National Laboratory, Oak Ridge, TN, USA
-
- Amann-Winkel, Katrin (author)
- Institute of Physical Chemistry, University of Innsbruck, Innsbruck, Austria
-
- Lyubartsev, Alexander P., 1962- (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
-
- Bull, Craig L. (author)
- ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Oxon, Didcot, United Kingdom; School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh, UK
-
- Funnell, Nicholas P. (author)
- ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Oxon, Didcot, UK
-
- Häussermann, Ulrich, 1964- (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
-
show less...
-
(creator_code:org_t)
- Royal Society of Chemistry, 2023
- 2023
- English.
-
In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 25:21, s. 14981-14991
- Related links:
-
https://doi.org/10.1...
-
show more...
-
https://umu.diva-por... (primary) (Raw object)
-
https://urn.kb.se/re...
-
https://doi.org/10.1...
-
https://urn.kb.se/re...
-
show less...
Abstract
Subject headings
Close
- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database
- By the author/editor
-
B. Brant Carvalh ...
-
Ivanov, Mikhail
-
Andersson, Ove
-
Loerting, Thomas
-
Bauer, Marion
-
Tulk, Chris A.
-
show more...
-
Haberl, Bianca
-
Daemen, Luke L.
-
Molaison, Jamie ...
-
Amann-Winkel, Ka ...
-
Lyubartsev, Alex ...
-
Bull, Craig L.
-
Funnell, Nichola ...
-
Häussermann, Ulr ...
-
show less...
- About the subject
-
- NATURAL SCIENCES
-
NATURAL SCIENCES
-
and Physical Science ...
-
and Condensed Matter ...
- Articles in the publication
-
Physical Chemist ...
- By the university
-
Umeå University
-
Stockholm University