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The structure of liquid water beyond the first hydration shell

Author
Henao, A.; Busch, S.; Guardia, E.; Tamarit, J. Ll.; Pardo, L.
Type of activity
Journal article
Journal
Physical chemistry chemical physics
Date of publication
2016-06-22
Volume
18
First page
19420
Last page
19425
DOI
https://doi.org/10.1039/c6cp00720a Open in new window
Project funding
Organic and metallic glasses: structure, dynamics and stability
SIMULACION A NANOESCALA DE FASES CONDENSADAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LÍQUIDOS MOLECULARES
Vidrios orgánicos y metálicos: Estructura, dinámica y estabilidad
Repository
http://hdl.handle.net/2117/90080 Open in new window
URL
http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP00720A#!divAbstract Open in new window
Abstract
To date there is a general consensus on the structure of the first coordination shells of liquid water, namely tetrahedral short range order of molecules. In contrast, little is known about the structure at longer distances and the influence of the tetrahedral molecular arrangement of the first shells on the order at these length scales. An expansion of the distance dependent excess entropy is used in this contribution to find out which molecular arrangements are important at each distance range...
Citation
Henao, A., Busch, S., Guardia, E., Tamarit, J. Ll., Pardo, L. The structure of liquid water beyond the first hydration shell. "Physical chemistry chemical physics", 22 Juny 2016, vol. 18, p. 19420-19425.
Keywords
Coordination shell, Density, Dynamics, Entropy, Models, Simulation, Systems
Group of research
CEBIM - Molecular Biotechnology Centre
CRnE - Barcelona Research Center in Multiscale Science and Engineering
GCM - Group of Characterization of Materials
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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