A structural indicator for water built upon potential energy considerations

Autores
Montes de Oca, Joan Manuel; Sciortino, Francesco; Appignanesi, Gustavo Adrian
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We introduce a parameter-free structural indicator to classify local environments of water molecules in stable and supercooled liquid states, which reveals a clear two-peak distribution of local properties. The majority of molecules are tetrahedrally coordinated (T molecules), via low-energy hydrogen bonds. The minority component, whose relative concentration decreases with a decrease in the temperature at constant pressure, is characterized by prevalently three-coordinated molecules, giving rise to a distorted local network around them (D molecules). The inter-conversion between T and D molecules explains the increasing specific heat at constant pressure on cooling. The local structure around a T molecule resembles the one found experimentally in low-density amorphous ice (a network structure mostly composed by T molecules), while the local structure around a D molecule is reminiscent of the structural properties of high-density amorphous ice (a network structure composed by a mixture of T and D molecules).
Fil: Montes de Oca, Joan Manuel. University of Chicago; Estados Unidos
Fil: Sciortino, Francesco. Sapienza Universidad de Roma. Dipartimento di Fisica; Italia
Fil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Materia
AMORPHOUS MATERIALS
THERMODYNAMIC PROPERTIES
THERMAL FLUCTUATIONS
AMORPHOUS SOLIDS
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:11336/143417
Acceder
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network_name_str CONICET Digital (CONICET)
spelling A structural indicator for water built upon potential energy considerationsMontes de Oca, Joan ManuelSciortino, FrancescoAppignanesi, Gustavo AdrianAMORPHOUS MATERIALSTHERMODYNAMIC PROPERTIESTHERMAL FLUCTUATIONSAMORPHOUS SOLIDShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We introduce a parameter-free structural indicator to classify local environments of water molecules in stable and supercooled liquid states, which reveals a clear two-peak distribution of local properties. The majority of molecules are tetrahedrally coordinated (T molecules), via low-energy hydrogen bonds. The minority component, whose relative concentration decreases with a decrease in the temperature at constant pressure, is characterized by prevalently three-coordinated molecules, giving rise to a distorted local network around them (D molecules). The inter-conversion between T and D molecules explains the increasing specific heat at constant pressure on cooling. The local structure around a T molecule resembles the one found experimentally in low-density amorphous ice (a network structure mostly composed by T molecules), while the local structure around a D molecule is reminiscent of the structural properties of high-density amorphous ice (a network structure composed by a mixture of T and D molecules).Fil: Montes de Oca, Joan Manuel. University of Chicago; Estados UnidosFil: Sciortino, Francesco. Sapienza Universidad de Roma. Dipartimento di Fisica; ItaliaFil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaAmerican Institute of Physics2020-06-25info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/143417Montes de Oca, Joan Manuel; Sciortino, Francesco; Appignanesi, Gustavo Adrian; A structural indicator for water built upon potential energy considerations; American Institute of Physics; Journal of Chemical Physics; 152; 24; 25-6-2020; 244503-2445100021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/5.0010895info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/5.0010895info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T10:19:11Zoai:ri.conicet.gov.ar:11336/143417instacron: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:34982025-11-05 10:19:11.709CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A structural indicator for water built upon potential energy considerations
title A structural indicator for water built upon potential energy considerations
spellingShingle A structural indicator for water built upon potential energy considerations
Montes de Oca, Joan Manuel
AMORPHOUS MATERIALS
THERMODYNAMIC PROPERTIES
THERMAL FLUCTUATIONS
AMORPHOUS SOLIDS
title_short A structural indicator for water built upon potential energy considerations
title_full A structural indicator for water built upon potential energy considerations
title_fullStr A structural indicator for water built upon potential energy considerations
title_full_unstemmed A structural indicator for water built upon potential energy considerations
title_sort A structural indicator for water built upon potential energy considerations
dc.creator.none.fl_str_mv Montes de Oca, Joan Manuel
Sciortino, Francesco
Appignanesi, Gustavo Adrian
author Montes de Oca, Joan Manuel
author_facet Montes de Oca, Joan Manuel
Sciortino, Francesco
Appignanesi, Gustavo Adrian
author_role author
author2 Sciortino, Francesco
Appignanesi, Gustavo Adrian
author2_role author
author
dc.subject.none.fl_str_mv AMORPHOUS MATERIALS
THERMODYNAMIC PROPERTIES
THERMAL FLUCTUATIONS
AMORPHOUS SOLIDS
topic AMORPHOUS MATERIALS
THERMODYNAMIC PROPERTIES
THERMAL FLUCTUATIONS
AMORPHOUS SOLIDS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We introduce a parameter-free structural indicator to classify local environments of water molecules in stable and supercooled liquid states, which reveals a clear two-peak distribution of local properties. The majority of molecules are tetrahedrally coordinated (T molecules), via low-energy hydrogen bonds. The minority component, whose relative concentration decreases with a decrease in the temperature at constant pressure, is characterized by prevalently three-coordinated molecules, giving rise to a distorted local network around them (D molecules). The inter-conversion between T and D molecules explains the increasing specific heat at constant pressure on cooling. The local structure around a T molecule resembles the one found experimentally in low-density amorphous ice (a network structure mostly composed by T molecules), while the local structure around a D molecule is reminiscent of the structural properties of high-density amorphous ice (a network structure composed by a mixture of T and D molecules).
Fil: Montes de Oca, Joan Manuel. University of Chicago; Estados Unidos
Fil: Sciortino, Francesco. Sapienza Universidad de Roma. Dipartimento di Fisica; Italia
Fil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
description We introduce a parameter-free structural indicator to classify local environments of water molecules in stable and supercooled liquid states, which reveals a clear two-peak distribution of local properties. The majority of molecules are tetrahedrally coordinated (T molecules), via low-energy hydrogen bonds. The minority component, whose relative concentration decreases with a decrease in the temperature at constant pressure, is characterized by prevalently three-coordinated molecules, giving rise to a distorted local network around them (D molecules). The inter-conversion between T and D molecules explains the increasing specific heat at constant pressure on cooling. The local structure around a T molecule resembles the one found experimentally in low-density amorphous ice (a network structure mostly composed by T molecules), while the local structure around a D molecule is reminiscent of the structural properties of high-density amorphous ice (a network structure composed by a mixture of T and D molecules).
publishDate 2020
dc.date.none.fl_str_mv 2020-06-25
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/11336/143417
Montes de Oca, Joan Manuel; Sciortino, Francesco; Appignanesi, Gustavo Adrian; A structural indicator for water built upon potential energy considerations; American Institute of Physics; Journal of Chemical Physics; 152; 24; 25-6-2020; 244503-244510
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/143417
identifier_str_mv Montes de Oca, Joan Manuel; Sciortino, Francesco; Appignanesi, Gustavo Adrian; A structural indicator for water built upon potential energy considerations; American Institute of Physics; Journal of Chemical Physics; 152; 24; 25-6-2020; 244503-244510
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0010895
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/5.0010895
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
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 13.084122

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