On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water

Autores
Pereyra, Rodolfo Guillermo; Bermúdez Di Lorenzo, Aleida Josefina; Malaspina, David C.; Carignano, Marcelo Andrés
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We studied by molecular dynamics simulations the relation existing between the lifetime of hydrogen bonds, the tetrahedral order and the diffusion coefficient of model water. We tested four different models: SPC/E, TIP4P-Ew, TIP5P-Ew and Six-Site, these last two having sites explicitly resembling the water lone pairs. While all the models perform reasonably well at ambient conditions, their behavior is significantly different for temperatures below 270 K. The models with explicit lone-pairs have a longer hydrogen bond lifetime, a better tetrahedral order and a smaller diffusion coefficient than the models without them.
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Física de la Atmosfera; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba; Argentina
Fil: Malaspina, David C.. Northwestern University; Estados Unidos
Fil: Carignano, Marcelo Andrés. Northwestern University; Estados Unidos
Materia
dynamics molecular
hydrogen bonds
supercooled water
tetrahedral order
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/268830
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/268830
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model waterPereyra, Rodolfo GuillermoBermúdez Di Lorenzo, Aleida JosefinaMalaspina, David C.Carignano, Marcelo Andrésdynamics molecularhydrogen bondssupercooled watertetrahedral orderhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We studied by molecular dynamics simulations the relation existing between the lifetime of hydrogen bonds, the tetrahedral order and the diffusion coefficient of model water. We tested four different models: SPC/E, TIP4P-Ew, TIP5P-Ew and Six-Site, these last two having sites explicitly resembling the water lone pairs. While all the models perform reasonably well at ambient conditions, their behavior is significantly different for temperatures below 270 K. The models with explicit lone-pairs have a longer hydrogen bond lifetime, a better tetrahedral order and a smaller diffusion coefficient than the models without them.Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Física de la Atmosfera; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba; ArgentinaFil: Malaspina, David C.. Northwestern University; Estados UnidosFil: Carignano, Marcelo Andrés. Northwestern University; Estados UnidosElsevier Science2012-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/268830Pereyra, Rodolfo Guillermo; Bermúdez Di Lorenzo, Aleida Josefina; Malaspina, David C.; Carignano, Marcelo Andrés; On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water; Elsevier Science; Chemical Physics Letters; 538; 6-2012; 35-380009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0009261412004885?via%3Dihubinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.04.022info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:53:51Zoai:ri.conicet.gov.ar:11336/268830instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 14:53:52.228CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water
title On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water
spellingShingle On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water
Pereyra, Rodolfo Guillermo
dynamics molecular
hydrogen bonds
supercooled water
tetrahedral order
title_short On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water
title_full On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water
title_fullStr On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water
title_full_unstemmed On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water
title_sort On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water
dc.creator.none.fl_str_mv Pereyra, Rodolfo Guillermo
Bermúdez Di Lorenzo, Aleida Josefina
Malaspina, David C.
Carignano, Marcelo Andrés
author Pereyra, Rodolfo Guillermo
author_facet Pereyra, Rodolfo Guillermo
Bermúdez Di Lorenzo, Aleida Josefina
Malaspina, David C.
Carignano, Marcelo Andrés
author_role author
author2 Bermúdez Di Lorenzo, Aleida Josefina
Malaspina, David C.
Carignano, Marcelo Andrés
author2_role author
author
author
dc.subject.none.fl_str_mv dynamics molecular
hydrogen bonds
supercooled water
tetrahedral order
topic dynamics molecular
hydrogen bonds
supercooled water
tetrahedral order
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We studied by molecular dynamics simulations the relation existing between the lifetime of hydrogen bonds, the tetrahedral order and the diffusion coefficient of model water. We tested four different models: SPC/E, TIP4P-Ew, TIP5P-Ew and Six-Site, these last two having sites explicitly resembling the water lone pairs. While all the models perform reasonably well at ambient conditions, their behavior is significantly different for temperatures below 270 K. The models with explicit lone-pairs have a longer hydrogen bond lifetime, a better tetrahedral order and a smaller diffusion coefficient than the models without them.
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Sección Física. Grupo de Física de la Atmosfera; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba; Argentina
Fil: Malaspina, David C.. Northwestern University; Estados Unidos
Fil: Carignano, Marcelo Andrés. Northwestern University; Estados Unidos
description We studied by molecular dynamics simulations the relation existing between the lifetime of hydrogen bonds, the tetrahedral order and the diffusion coefficient of model water. We tested four different models: SPC/E, TIP4P-Ew, TIP5P-Ew and Six-Site, these last two having sites explicitly resembling the water lone pairs. While all the models perform reasonably well at ambient conditions, their behavior is significantly different for temperatures below 270 K. The models with explicit lone-pairs have a longer hydrogen bond lifetime, a better tetrahedral order and a smaller diffusion coefficient than the models without them.
publishDate 2012
dc.date.none.fl_str_mv 2012-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/268830
Pereyra, Rodolfo Guillermo; Bermúdez Di Lorenzo, Aleida Josefina; Malaspina, David C.; Carignano, Marcelo Andrés; On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water; Elsevier Science; Chemical Physics Letters; 538; 6-2012; 35-38
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/268830
identifier_str_mv Pereyra, Rodolfo Guillermo; Bermúdez Di Lorenzo, Aleida Josefina; Malaspina, David C.; Carignano, Marcelo Andrés; On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water; Elsevier Science; Chemical Physics Letters; 538; 6-2012; 35-38
0009-2614
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0009261412004885?via%3Dihub
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.04.022
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.22299

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