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Title: X-ray Scattering and O–O Pair-Distribution Functions of Amorphous Ices

Abstract

The structure factor and oxygen-oxygen pair distribution functions of amorphous ices at liquid nitrogen temperature (T = 77 K) have been derived from wide-angle X-ray scattering (WAXS) up to interatomic distances of r = 23 angstrom, where local structure differences between the amorphous ices can be seen for the entire range. The distances to the first coordination shell for low-, high-, and very-high-density amorphous ice (LDA, HDA, VHDA) were determined to be 2.75, 2.78, and 2.80 angstrom, respectively, with high accuracy due to measurements up to a large momentum transfer of 23 angstrom(-1). Similarities in pair-distribution functions between LDA and supercooled water at 254.1 K, HDA and liquid water at 365.9 K, and VHDA and high-pressure liquid water were found up to around 8 angstrom, but beyond that at longer distances, the similarities were lost. In addition, the structure of the high-density amorphous ices was compared to high-pressure crystalline ices IV, IX, and XII, and conclusions were drawn about the local ordering.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [2];  [3];  [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Stockholm Univ. (Sweden). Dept. of Physics, AlbaNova University Center
  2. Stockholm Univ. (Sweden). Dept. of Environmental Science and Analytical Chemistry (ACES), Bolin Centre for Climate Research
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS), X-Ray Science Division
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
European Research Council (ERC); Swedish Research Council (SRC); USDOE
OSTI Identifier:
1480853
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 122; Journal Issue: 30; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Mariedahl, Daniel, Perakis, Fivos, Späh, Alexander, Pathak, Harshad, Kim, Kyung Hwan, Camisasca, Gaia, Schlesinger, Daniel, Benmore, Chris, Pettersson, Lars Gunnar Moody, Nilsson, Anders, and Amann-Winkel, Katrin. X-ray Scattering and O–O Pair-Distribution Functions of Amorphous Ices. United States: N. p., 2018. Web. doi:10.1021/acs.jpcb.8b04823.
Mariedahl, Daniel, Perakis, Fivos, Späh, Alexander, Pathak, Harshad, Kim, Kyung Hwan, Camisasca, Gaia, Schlesinger, Daniel, Benmore, Chris, Pettersson, Lars Gunnar Moody, Nilsson, Anders, & Amann-Winkel, Katrin. X-ray Scattering and O–O Pair-Distribution Functions of Amorphous Ices. United States. doi:10.1021/acs.jpcb.8b04823.
Mariedahl, Daniel, Perakis, Fivos, Späh, Alexander, Pathak, Harshad, Kim, Kyung Hwan, Camisasca, Gaia, Schlesinger, Daniel, Benmore, Chris, Pettersson, Lars Gunnar Moody, Nilsson, Anders, and Amann-Winkel, Katrin. Mon . "X-ray Scattering and O–O Pair-Distribution Functions of Amorphous Ices". United States. doi:10.1021/acs.jpcb.8b04823. https://www.osti.gov/servlets/purl/1480853.
@article{osti_1480853,
title = {X-ray Scattering and O–O Pair-Distribution Functions of Amorphous Ices},
author = {Mariedahl, Daniel and Perakis, Fivos and Späh, Alexander and Pathak, Harshad and Kim, Kyung Hwan and Camisasca, Gaia and Schlesinger, Daniel and Benmore, Chris and Pettersson, Lars Gunnar Moody and Nilsson, Anders and Amann-Winkel, Katrin},
abstractNote = {The structure factor and oxygen-oxygen pair distribution functions of amorphous ices at liquid nitrogen temperature (T = 77 K) have been derived from wide-angle X-ray scattering (WAXS) up to interatomic distances of r = 23 angstrom, where local structure differences between the amorphous ices can be seen for the entire range. The distances to the first coordination shell for low-, high-, and very-high-density amorphous ice (LDA, HDA, VHDA) were determined to be 2.75, 2.78, and 2.80 angstrom, respectively, with high accuracy due to measurements up to a large momentum transfer of 23 angstrom(-1). Similarities in pair-distribution functions between LDA and supercooled water at 254.1 K, HDA and liquid water at 365.9 K, and VHDA and high-pressure liquid water were found up to around 8 angstrom, but beyond that at longer distances, the similarities were lost. In addition, the structure of the high-density amorphous ices was compared to high-pressure crystalline ices IV, IX, and XII, and conclusions were drawn about the local ordering.},
doi = {10.1021/acs.jpcb.8b04823},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 30,
volume = 122,
place = {United States},
year = {2018},
month = {7}
}

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