Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective

Autores
Longinotti, M.P.; Carignano, M.A.; Szleifer, I.; Corti, H.R.
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we studied the effect of NaCl on the thermodynamic and dynamic properties of supercooled water, for salt concentrations between 0.19 and 1.33mol kg-1, using molecular dynamic simulations for TIP5PE water model and ion parameters specially designed to be used in combination with this potential. We studied the isobaric heat capacity (Cp) temperature dependence and observed a maximum in Cp, occurring at Tm, that moves to lower temperature values with increasing salt concentration. Many characteristic changes were observed at scaled temperature TTm ∼ 0.96, namely a minimum in the density of the system, a reduction of the slope of the number of hydrogen bonds vs. temperature, and a crossover from Vogel-Tamman-Fulcher to Arrhenius dynamics. Finally, at low temperatures we observed that water dynamics become heterogeneous with an apparently common relationship between the fraction of immobile molecules and T/Tm for all studied systems. © 2011 American Institute of Physics.
Fil:Longinotti, M.P. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Corti, H.R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2011;134(24)
Materia
Arrhenius
Dynamic property
Isobaric heat capacity
Low temperatures
Molecular dynamic simulations
NaCl aqueous solution
Salt concentration
Supercooled water
Temperature dependence
Temperature values
Water dynamics
Water models
Computer simulation
Hydrogen bonds
Molecular dynamics
Sodium chloride
Supercooling
Temperature
sodium chloride
water
article
chemistry
cold
molecular dynamics
solution and solubility
thermodynamics
Cold Temperature
Molecular Dynamics Simulation
Sodium Chloride
Solutions
Thermodynamics
Water
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v134_n24_p_Longinotti
Acceder
id BDUBAFCEN_ed1c3322b3ae9de1c938de786a8a9196
oai_identifier_str paperaa:paper_00219606_v134_n24_p_Longinotti
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Anomalies in supercooled NaCl aqueous solutions: A microscopic perspectiveLonginotti, M.P.Carignano, M.A.Szleifer, I.Corti, H.R.ArrheniusDynamic propertyIsobaric heat capacityLow temperaturesMolecular dynamic simulationsNaCl aqueous solutionSalt concentrationSupercooled waterTemperature dependenceTemperature valuesWater dynamicsWater modelsComputer simulationHydrogen bondsMolecular dynamicsSodium chlorideSupercoolingTemperaturesodium chloridewaterarticlechemistrycoldmolecular dynamicssolution and solubilitythermodynamicsCold TemperatureMolecular Dynamics SimulationSodium ChlorideSolutionsThermodynamicsWaterIn this work we studied the effect of NaCl on the thermodynamic and dynamic properties of supercooled water, for salt concentrations between 0.19 and 1.33mol kg-1, using molecular dynamic simulations for TIP5PE water model and ion parameters specially designed to be used in combination with this potential. We studied the isobaric heat capacity (Cp) temperature dependence and observed a maximum in Cp, occurring at Tm, that moves to lower temperature values with increasing salt concentration. Many characteristic changes were observed at scaled temperature TTm ∼ 0.96, namely a minimum in the density of the system, a reduction of the slope of the number of hydrogen bonds vs. temperature, and a crossover from Vogel-Tamman-Fulcher to Arrhenius dynamics. Finally, at low temperatures we observed that water dynamics become heterogeneous with an apparently common relationship between the fraction of immobile molecules and T/Tm for all studied systems. © 2011 American Institute of Physics.Fil:Longinotti, M.P. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Corti, H.R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2011info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v134_n24_p_LonginottiJ Chem Phys 2011;134(24)reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-09-29T13:43:10Zpaperaa:paper_00219606_v134_n24_p_LonginottiInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-09-29 13:43:10.925Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
title Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
spellingShingle Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
Longinotti, M.P.
Arrhenius
Dynamic property
Isobaric heat capacity
Low temperatures
Molecular dynamic simulations
NaCl aqueous solution
Salt concentration
Supercooled water
Temperature dependence
Temperature values
Water dynamics
Water models
Computer simulation
Hydrogen bonds
Molecular dynamics
Sodium chloride
Supercooling
Temperature
sodium chloride
water
article
chemistry
cold
molecular dynamics
solution and solubility
thermodynamics
Cold Temperature
Molecular Dynamics Simulation
Sodium Chloride
Solutions
Thermodynamics
Water
title_short Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
title_full Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
title_fullStr Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
title_full_unstemmed Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
title_sort Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
dc.creator.none.fl_str_mv Longinotti, M.P.
Carignano, M.A.
Szleifer, I.
Corti, H.R.
author Longinotti, M.P.
author_facet Longinotti, M.P.
Carignano, M.A.
Szleifer, I.
Corti, H.R.
author_role author
author2 Carignano, M.A.
Szleifer, I.
Corti, H.R.
author2_role author
author
author
dc.subject.none.fl_str_mv Arrhenius
Dynamic property
Isobaric heat capacity
Low temperatures
Molecular dynamic simulations
NaCl aqueous solution
Salt concentration
Supercooled water
Temperature dependence
Temperature values
Water dynamics
Water models
Computer simulation
Hydrogen bonds
Molecular dynamics
Sodium chloride
Supercooling
Temperature
sodium chloride
water
article
chemistry
cold
molecular dynamics
solution and solubility
thermodynamics
Cold Temperature
Molecular Dynamics Simulation
Sodium Chloride
Solutions
Thermodynamics
Water
topic Arrhenius
Dynamic property
Isobaric heat capacity
Low temperatures
Molecular dynamic simulations
NaCl aqueous solution
Salt concentration
Supercooled water
Temperature dependence
Temperature values
Water dynamics
Water models
Computer simulation
Hydrogen bonds
Molecular dynamics
Sodium chloride
Supercooling
Temperature
sodium chloride
water
article
chemistry
cold
molecular dynamics
solution and solubility
thermodynamics
Cold Temperature
Molecular Dynamics Simulation
Sodium Chloride
Solutions
Thermodynamics
Water
dc.description.none.fl_txt_mv In this work we studied the effect of NaCl on the thermodynamic and dynamic properties of supercooled water, for salt concentrations between 0.19 and 1.33mol kg-1, using molecular dynamic simulations for TIP5PE water model and ion parameters specially designed to be used in combination with this potential. We studied the isobaric heat capacity (Cp) temperature dependence and observed a maximum in Cp, occurring at Tm, that moves to lower temperature values with increasing salt concentration. Many characteristic changes were observed at scaled temperature TTm ∼ 0.96, namely a minimum in the density of the system, a reduction of the slope of the number of hydrogen bonds vs. temperature, and a crossover from Vogel-Tamman-Fulcher to Arrhenius dynamics. Finally, at low temperatures we observed that water dynamics become heterogeneous with an apparently common relationship between the fraction of immobile molecules and T/Tm for all studied systems. © 2011 American Institute of Physics.
Fil:Longinotti, M.P. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Corti, H.R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description In this work we studied the effect of NaCl on the thermodynamic and dynamic properties of supercooled water, for salt concentrations between 0.19 and 1.33mol kg-1, using molecular dynamic simulations for TIP5PE water model and ion parameters specially designed to be used in combination with this potential. We studied the isobaric heat capacity (Cp) temperature dependence and observed a maximum in Cp, occurring at Tm, that moves to lower temperature values with increasing salt concentration. Many characteristic changes were observed at scaled temperature TTm ∼ 0.96, namely a minimum in the density of the system, a reduction of the slope of the number of hydrogen bonds vs. temperature, and a crossover from Vogel-Tamman-Fulcher to Arrhenius dynamics. Finally, at low temperatures we observed that water dynamics become heterogeneous with an apparently common relationship between the fraction of immobile molecules and T/Tm for all studied systems. © 2011 American Institute of Physics.
publishDate 2011
dc.date.none.fl_str_mv 2011
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/20.500.12110/paper_00219606_v134_n24_p_Longinotti
url http://hdl.handle.net/20.500.12110/paper_00219606_v134_n24_p_Longinotti
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2011;134(24)
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
_version_ 1844618740913668096
score 13.070432

Publicaciones similares