Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model.

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The structure of water clusters (H(2)O)(n) (n = 40-200) and bulk water were examined by molecular dynamics simulations using the TIP4P-ice water model. The analysis of the low-temperature structures in terms of the local structure index (LSI) showed a bimodal distribution. This finding supports the...

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Detalles Bibliográficos
Autores principales:	Appignanesi, Gustavo Adrián, Corti, Horacio Roberto
Publicado:	2011
Materias:	ice article hydrogen bond molecular dynamics probability temperature Hydrogen Bonding Ice Molecular Dynamics Simulation Probability Temperature
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1292895X_v34_n11_p126_Constantin http://hdl.handle.net/20.500.12110/paper_1292895X_v34_n11_p126_Constantin
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_1292895X_v34_n11_p126_Constantin
record_format	dspace
spelling	paper:paper_1292895X_v34_n11_p126_Constantin2023-06-08T16:10:16Z Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model. Appignanesi, Gustavo Adrián Corti, Horacio Roberto ice article hydrogen bond molecular dynamics probability temperature Hydrogen Bonding Ice Molecular Dynamics Simulation Probability Temperature The structure of water clusters (H(2)O)(n) (n = 40-200) and bulk water were examined by molecular dynamics simulations using the TIP4P-ice water model. The analysis of the low-temperature structures in terms of the local structure index (LSI) showed a bimodal distribution. This finding supports the two-state picture derived from the analysis of the inherent dynamics of bulk SPC/E water. The water molecules at the outer interface of the coldest clusters are more structured than those in the inner core. The geometrical constraint of the interface forces the surface molecules to lose one neighbor and adopt a local angular distribution of hydrogen bonds resembling that found in the basal plane of ice Ih. Fil:Appignanesi, G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Corti, H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2011 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1292895X_v34_n11_p126_Constantin http://hdl.handle.net/20.500.12110/paper_1292895X_v34_n11_p126_Constantin
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	ice article hydrogen bond molecular dynamics probability temperature Hydrogen Bonding Ice Molecular Dynamics Simulation Probability Temperature
spellingShingle	ice article hydrogen bond molecular dynamics probability temperature Hydrogen Bonding Ice Molecular Dynamics Simulation Probability Temperature Appignanesi, Gustavo Adrián Corti, Horacio Roberto Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model.
topic_facet	ice article hydrogen bond molecular dynamics probability temperature Hydrogen Bonding Ice Molecular Dynamics Simulation Probability Temperature
description	The structure of water clusters (H(2)O)(n) (n = 40-200) and bulk water were examined by molecular dynamics simulations using the TIP4P-ice water model. The analysis of the low-temperature structures in terms of the local structure index (LSI) showed a bimodal distribution. This finding supports the two-state picture derived from the analysis of the inherent dynamics of bulk SPC/E water. The water molecules at the outer interface of the coldest clusters are more structured than those in the inner core. The geometrical constraint of the interface forces the surface molecules to lose one neighbor and adopt a local angular distribution of hydrogen bonds resembling that found in the basal plane of ice Ih.
author	Appignanesi, Gustavo Adrián Corti, Horacio Roberto
author_facet	Appignanesi, Gustavo Adrián Corti, Horacio Roberto
author_sort	Appignanesi, Gustavo Adrián
title	Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model.
title_short	Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model.
title_full	Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model.
title_fullStr	Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model.
title_full_unstemmed	Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model.
title_sort	structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the tip4p-ice model.
publishDate	2011
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1292895X_v34_n11_p126_Constantin http://hdl.handle.net/20.500.12110/paper_1292895X_v34_n11_p126_Constantin
work_keys_str_mv	AT appignanesigustavoadrian structureofsupercooledwaterinclustersandbulkanditsrelationtothetwostatepictureofwaterresultsfromthetip4picemodel AT cortihoracioroberto structureofsupercooledwaterinclustersandbulkanditsrelationtothetwostatepictureofwaterresultsfromthetip4picemodel
_version_	1768545156900847616

Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model.

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