Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model
The structure of water clusters (H 2O) 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 tw...
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Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_12928941_v34_n11_p_GelmanConstantin http://hdl.handle.net/20.500.12110/paper_12928941_v34_n11_p_GelmanConstantin |
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paper:paper_12928941_v34_n11_p_GelmanConstantin2023-06-08T16:10:15Z 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 Basal planes Bimodal distribution Bulk water Geometrical constraints Ice model Ice water Inner core Interface forces Local structure Low-temperature structure Molecular dynamics simulations SPC/E water Supercooled water Surface molecules Two-state Water cluster Water molecule Angular distribution Computer simulation Dynamics Hydrogen bonds Molecular dynamics Molecules Ice ice article hydrogen bond molecular dynamics probability temperature Hydrogen Bonding Ice Molecular Dynamics Simulation Probability Temperature The structure of water clusters (H 2O) 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. © EDP Sciences / Società Italiana di Fisica / Springer-Verlag 2011. 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_12928941_v34_n11_p_GelmanConstantin http://hdl.handle.net/20.500.12110/paper_12928941_v34_n11_p_GelmanConstantin |
institution |
Universidad de Buenos Aires |
institution_str |
I-28 |
repository_str |
R-134 |
collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
topic |
Basal planes Bimodal distribution Bulk water Geometrical constraints Ice model Ice water Inner core Interface forces Local structure Low-temperature structure Molecular dynamics simulations SPC/E water Supercooled water Surface molecules Two-state Water cluster Water molecule Angular distribution Computer simulation Dynamics Hydrogen bonds Molecular dynamics Molecules Ice ice article hydrogen bond molecular dynamics probability temperature Hydrogen Bonding Ice Molecular Dynamics Simulation Probability Temperature |
spellingShingle |
Basal planes Bimodal distribution Bulk water Geometrical constraints Ice model Ice water Inner core Interface forces Local structure Low-temperature structure Molecular dynamics simulations SPC/E water Supercooled water Surface molecules Two-state Water cluster Water molecule Angular distribution Computer simulation Dynamics Hydrogen bonds Molecular dynamics Molecules Ice 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 |
Basal planes Bimodal distribution Bulk water Geometrical constraints Ice model Ice water Inner core Interface forces Local structure Low-temperature structure Molecular dynamics simulations SPC/E water Supercooled water Surface molecules Two-state Water cluster Water molecule Angular distribution Computer simulation Dynamics Hydrogen bonds Molecular dynamics Molecules Ice ice article hydrogen bond molecular dynamics probability temperature Hydrogen Bonding Ice Molecular Dynamics Simulation Probability Temperature |
description |
The structure of water clusters (H 2O) 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. © EDP Sciences / Società Italiana di Fisica / Springer-Verlag 2011. |
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_12928941_v34_n11_p_GelmanConstantin http://hdl.handle.net/20.500.12110/paper_12928941_v34_n11_p_GelmanConstantin |
work_keys_str_mv |
AT appignanesigustavoadrian structureofsupercooledwaterinclustersandbulkanditsrelationtothetwostatepictureofwaterresultsfromthetip4picemodel AT cortihoracioroberto structureofsupercooledwaterinclustersandbulkanditsrelationtothetwostatepictureofwaterresultsfromthetip4picemodel |
_version_ |
1768542377502310400 |