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 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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Autores principales: Gelman Constantin, J., Rodriguez Fris, A., Appignanesi, G., Carignano, M., Szleifer, I., Corti, H.
Formato: JOUR
Materias:
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
Molecular Dynamics Simulation
Probability
Temperature
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_12928941_v34_n11_p_GelmanConstantin
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_12928941_v34_n11_p_GelmanConstantin
record_format dspace
spelling todo:paper_12928941_v34_n11_p_GelmanConstantin2023-10-03T16:09:16Z Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model Gelman Constantin, J. Rodriguez Fris, A. Appignanesi, G. Carignano, M. Szleifer, I. Corti, H. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
Gelman Constantin, J.
Rodriguez Fris, A.
Appignanesi, G.
Carignano, M.
Szleifer, I.
Corti, H.
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.
format JOUR
author Gelman Constantin, J.
Rodriguez Fris, A.
Appignanesi, G.
Carignano, M.
Szleifer, I.
Corti, H.
author_facet Gelman Constantin, J.
Rodriguez Fris, A.
Appignanesi, G.
Carignano, M.
Szleifer, I.
Corti, H.
author_sort Gelman Constantin, J.
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
url http://hdl.handle.net/20.500.12110/paper_12928941_v34_n11_p_GelmanConstantin
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