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Insights into the emerging networks of voids in simulated supercooled water
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Ansari, Narjes, Onat, Berk, Sosso, Gabriele C. and Hassanali, Ali (2020) Insights into the emerging networks of voids in simulated supercooled water. The Journal of Physical Chemistry B, 124 (11). pp. 2180-2190. doi:10.1021/acs.jpcb.9b10144 ISSN 1520-6106.
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WRAP-insights-emerging-networks-voids-simulated-supercooled-water-Sosso-2020.pdf - Accepted Version - Requires a PDF viewer. Download (10Mb) | Preview |
Official URL: http://dx.doi.org/10.1021/acs.jpcb.9b10144
Abstract
The structural evolution of supercooled liquid water as we approach the glass transition temperature continues to be an active area of research. Here, we use molecular dynamics simulations of TIP4P/ice water to study the changes in the connected regions of empty space within the liquid, which we investigate using the Voronoi-voids network. We observe two important features: supercooling enhances the fraction of nonspherical voids and different sizes of voids tend to cluster forming a percolating network. By examining order parameters such as the local structure index (LSI), tetrahedrality and topological defects, we show that water molecules near large void clusters tend to be slightly more tetrahedral than those near small voids, with a lower population of under- and overcoordinated defects. We show further that the distribution of closed rings of water molecules around small and large void clusters maintain a balance between 6 and 7 membered rings. Our results highlight the changes of the dual voids and water network as a structural hallmark of supercooling and provide insights into the molecular origins of cooperative effects underlying density fluctuations on the subnanometer and nanometer length scale. In addition, the percolation of the voids and the hydrogen bond network around the voids may serve as useful order parameters to investigate density fluctuations in supercooled water.
Item Type: | Journal Article | |||||||||
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Subjects: | Q Science > QC Physics | |||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Supercooled liquids, Glass, Metallic glasses, Molecular dynamics -- Simulation methods | |||||||||
Journal or Publication Title: | The Journal of Physical Chemistry B | |||||||||
Publisher: | American Chemical Society | |||||||||
ISSN: | 1520-6106 | |||||||||
Official Date: | 19 February 2020 | |||||||||
Dates: |
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Volume: | 124 | |||||||||
Number: | 11 | |||||||||
Page Range: | pp. 2180-2190 | |||||||||
DOI: | 10.1021/acs.jpcb.9b10144 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Reuse Statement (publisher, data, author rights): | This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.jpcb.9b10144 | |||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||
Date of first compliant deposit: | 19 May 2021 | |||||||||
Date of first compliant Open Access: | 20 May 2021 | |||||||||
RIOXX Funder/Project Grant: |
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