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

Mostrar todas las versiones(4)

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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Constantin, J.G., Fris, A.R., Appignanesi, G., Carignano, M., Szleifer, I., Corti, H.
Formato: JOUR
Lenguaje:English
Materias:
ice
article
hydrogen bond
molecular dynamics
probability
temperature
Hydrogen Bonding
Ice
Molecular Dynamics Simulation
Probability
Temperature
Acceso en línea: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 todo:paper_1292895X_v34_n11_p126_Constantin
record_format dspace
spelling todo:paper_1292895X_v34_n11_p126_Constantin2023-10-03T16:09:16Z Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: results from the TIP4P-ice model. Constantin, J.G. Fris, A.R. Appignanesi, G. Carignano, M. Szleifer, I. Corti, H. 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. JOUR English info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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)
language English
orig_language_str_mv English
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
Constantin, J.G.
Fris, A.R.
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 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.
format JOUR
author Constantin, J.G.
Fris, A.R.
Appignanesi, G.
Carignano, M.
Szleifer, I.
Corti, H.
author_facet Constantin, J.G.
Fris, A.R.
Appignanesi, G.
Carignano, M.
Szleifer, I.
Corti, H.
author_sort Constantin, J.G.
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_1292895X_v34_n11_p126_Constantin
work_keys_str_mv AT constantinjg structureofsupercooledwaterinclustersandbulkanditsrelationtothetwostatepictureofwaterresultsfromthetip4picemodel
AT frisar structureofsupercooledwaterinclustersandbulkanditsrelationtothetwostatepictureofwaterresultsfromthetip4picemodel
AT appignanesig structureofsupercooledwaterinclustersandbulkanditsrelationtothetwostatepictureofwaterresultsfromthetip4picemodel
AT carignanom structureofsupercooledwaterinclustersandbulkanditsrelationtothetwostatepictureofwaterresultsfromthetip4picemodel
AT szleiferi structureofsupercooledwaterinclustersandbulkanditsrelationtothetwostatepictureofwaterresultsfromthetip4picemodel
AT cortih structureofsupercooledwaterinclustersandbulkanditsrelationtothetwostatepictureofwaterresultsfromthetip4picemodel
_version_ 1807322893604880384

Ejemplares similares