Intermediate range O-O correlations in supercooled water down to 235 K

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http://hdl.handle.net/10138/316137

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Pathak , H , Spah , A , Kim , K H , Tsironi , I , Mariedahl , D , Blanco , M , Huotari , S , Honkimäki , V & Nilsson , A 2019 , ' Intermediate range O-O correlations in supercooled water down to 235 K ' , Journal of Chemical Physics , vol. 150 , no. 22 , 224506 . https://doi.org/10.1063/1.5100811

Title: Intermediate range O-O correlations in supercooled water down to 235 K
Author: Pathak, Harshad; Spah, Alexander; Kim, Kyung Hwan; Tsironi, Ifigeneia; Mariedahl, Daniel; Blanco, Maria; Huotari, Simo; Honkimäki, Veijo; Nilsson, Anders
Contributor: University of Helsinki, Department of Physics
Date: 2019-06-14
Language: eng
Number of pages: 9
Belongs to series: Journal of Chemical Physics
ISSN: 0021-9606
URI: http://hdl.handle.net/10138/316137
Abstract: Wide angle x-ray scattering of supercooled water down to 234.8 K was studied using high energy x rays at the European Synchrotron Radiation Facility. The oxygen-oxygen pair distribution function (PDF) was calculated from the scattering pattern out to the 5th peak at an intermolecular distance, r approximate to 11 angstrom. We observe that the 4th peak and the 5th peak in the PDF increase in height upon supercooling. We also observe that the 4th peak position (r(4)) shifts to shorter distances upon supercooling consistent with previous studies, but we see a more rapid change at the lowest temperature. The running oxygen-oxygen coordination number is calculated for 5 different temperatures, and an isosbestic point at r(iso) = 3.31 +/- 0.05 angstrom was found corresponding to a coordination number of 4.39 +/- 0.15. The comparison of the PDF of the coldest water with that of amorphous ice shows distinct differences. We propose that there are 5-member pentamer rings in low density liquid-like structures giving rise to the sharp correlations at r approximate to 9 angstrom and r approximate to 11 angstrom.
Subject: X-RAY-SCATTERING
ISOTHERMAL COMPRESSIBILITY
MOLECULAR-DYNAMICS
ICE NUCLEATION
LIQUID WATER
AMBIENT
DIFFRACTION
DETECTOR
TRANSITION
PILATUS
114 Physical sciences
116 Chemical sciences
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