A hierarchical clustering method of hydrogen bond networks in liquid water undergoing shear flow

Abstract Many properties of water, such as turbulent flow, are closely related to water clusters, whereas how water clusters form and transform in bulk water remains unclear. A hierarchical clustering method is introduced to search out water clusters in hydrogen bonded network based on modified Louv...

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Autores principales:	Yitian Gao, Hongwei Fang, Ke Ni
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/473cefd4f7b1429d977f081e23be2e00
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spelling	oai:doaj.org-article:473cefd4f7b1429d977f081e23be2e002021-12-02T14:29:03ZA hierarchical clustering method of hydrogen bond networks in liquid water undergoing shear flow10.1038/s41598-021-88810-72045-2322https://doaj.org/article/473cefd4f7b1429d977f081e23be2e002021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-88810-7https://doaj.org/toc/2045-2322Abstract Many properties of water, such as turbulent flow, are closely related to water clusters, whereas how water clusters form and transform in bulk water remains unclear. A hierarchical clustering method is introduced to search out water clusters in hydrogen bonded network based on modified Louvain algorithm of graph community. Hydrogen bonds, rings and fragments are considered as 1st-, 2nd-, and 3rd-level structures, respectively. The distribution, dynamics and structural characteristics of 4th- and 5th-level clusters undergoing non-shear- and shear-driven flow are also analyzed at various temperatures. At low temperatures, nearly 50% of water molecules are included in clusters. Over 60% of clusters remain unchanged between neighboring configurations. Obvious collective translational motion of clusters is observed. The topological difference for clusters is elucidated between the inner layer, which favors 6-membered rings, and the external surface layer, which contains more 5-membered rings. Temperature and shearing can not only accelerate the transformation or destruction of clusters at all levels but also change cluster structures. The assembly of large clusters can be used to discretize continuous liquid water to elucidate the properties of liquid water.Yitian GaoHongwei FangKe NiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-14 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yitian Gao Hongwei Fang Ke Ni A hierarchical clustering method of hydrogen bond networks in liquid water undergoing shear flow
description	Abstract Many properties of water, such as turbulent flow, are closely related to water clusters, whereas how water clusters form and transform in bulk water remains unclear. A hierarchical clustering method is introduced to search out water clusters in hydrogen bonded network based on modified Louvain algorithm of graph community. Hydrogen bonds, rings and fragments are considered as 1st-, 2nd-, and 3rd-level structures, respectively. The distribution, dynamics and structural characteristics of 4th- and 5th-level clusters undergoing non-shear- and shear-driven flow are also analyzed at various temperatures. At low temperatures, nearly 50% of water molecules are included in clusters. Over 60% of clusters remain unchanged between neighboring configurations. Obvious collective translational motion of clusters is observed. The topological difference for clusters is elucidated between the inner layer, which favors 6-membered rings, and the external surface layer, which contains more 5-membered rings. Temperature and shearing can not only accelerate the transformation or destruction of clusters at all levels but also change cluster structures. The assembly of large clusters can be used to discretize continuous liquid water to elucidate the properties of liquid water.
format	article
author	Yitian Gao Hongwei Fang Ke Ni
author_facet	Yitian Gao Hongwei Fang Ke Ni
author_sort	Yitian Gao
title	A hierarchical clustering method of hydrogen bond networks in liquid water undergoing shear flow
title_short	A hierarchical clustering method of hydrogen bond networks in liquid water undergoing shear flow
title_full	A hierarchical clustering method of hydrogen bond networks in liquid water undergoing shear flow
title_fullStr	A hierarchical clustering method of hydrogen bond networks in liquid water undergoing shear flow
title_full_unstemmed	A hierarchical clustering method of hydrogen bond networks in liquid water undergoing shear flow
title_sort	hierarchical clustering method of hydrogen bond networks in liquid water undergoing shear flow
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/473cefd4f7b1429d977f081e23be2e00
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_version_	1718391248675405824

A hierarchical clustering method of hydrogen bond networks in liquid water undergoing shear flow

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