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Anomalous temperature dependence of the experimental x-ray structure factor of supercooled water

Esmaeildoost, Niloofar (author)
KTH,Tillämpad fysik
Pathak, Harshad (author)
Stockholms universitet,Fysikum,Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden
Späh, Alexander, 1989- (author)
Stockholms universitet,Fysikum,Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden
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Lane, Thomas J. (author)
Linac Coherent Light Source, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA
Kim, Kyung Hwan (author)
Department of Chemistry, Pohang University of Science and Technology, Pohang 37673, Republic of Korea
Yang, Cheolhee (author)
Department of Chemistry, Pohang University of Science and Technology, Pohang 37673, Republic of Korea
Amann-Winkel, Katrin (author)
Stockholms universitet,Fysikum,Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden
Ladd-Parada, Marjorie (author)
Stockholms universitet,Fysikum,Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden
Perakis, Fivos (author)
Stockholms universitet,Fysikum,Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden
Koliyadu, Jayanath (author)
European XFEL, 22869 Schenefeld, Germany
Oggenfuss, Alexander R. (author)
SwissFEL, Paul Scherrer Institute, CH-5232 Villigen, Switzerland
Johnson, Philip J. M. (author)
SwissFEL, Paul Scherrer Institute, CH-5232 Villigen, Switzerland
Deng, Yunpei (author)
SwissFEL, Paul Scherrer Institute, CH-5232 Villigen, Switzerland
Zerdane, Serhane (author)
SwissFEL, Paul Scherrer Institute, CH-5232 Villigen, Switzerland
Mankowsky, Roman (author)
SwissFEL, Paul Scherrer Institute, CH-5232 Villigen, Switzerland
Beaud, Paul (author)
SwissFEL, Paul Scherrer Institute, CH-5232 Villigen, Switzerland
Lemke, Henrik T. (author)
SwissFEL, Paul Scherrer Institute, CH-5232 Villigen, Switzerland
Nilsson, Anders (author)
Stockholms universitet,Fysikum,Department of Physics, AlbaNova University Center, Stockholm University, S-106 91 Stockholm, Sweden
Sellberg, Jonas A. (author)
KTH,Biomedicinsk fysik och röntgenfysik
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 (creator_code:org_t)
AIP Publishing, 2021
2021
English.
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 155:21, s. 214501-214501
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https://doi.org/10.1...
https://urn.kb.se/re...
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  • Journal article (peer-reviewed)
Abstract Subject headings
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  • The structural changes of water upon deep supercooling were studied through wide-angle x-ray scattering at SwissFEL. The experimental setup had a momentum transfer range of 4.5 Å-1, which covered the principal doublet of the x-ray structure factor of water. The oxygen-oxygen structure factor was obtained for temperatures down to 228.5 ± 0.6 K. Similar to previous studies, the second diffraction peak increased strongly in amplitude as the structural change accelerated toward a local tetrahedral structure upon deep supercooling. We also observed an anomalous trend for the second peak position of the oxygen-oxygen structure factor (q2). We found that q2 exhibits an unprecedented positive partial derivative with respect to temperature for temperatures below 236 K. Based on Fourier inversion of our experimental data combined with reference data, we propose that the anomalous q2 shift originates from that a repeat spacing in the tetrahedral network, associated with all peaks in the oxygen-oxygen pair-correlation function, gives rise to a less dense local ordering that resembles that of low-density amorphous ice. The findings are consistent with that liquid water consists of a pentamer-based hydrogen-bonded network with low density upon deep supercooling.

Subject headings

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
NATURVETENSKAP  -- Kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Keyword

Biological and Biomedical Physics
Biologisk och biomedicinsk fysik

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