Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective

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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 pot...

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Autores principales:	Longinotti, M.P., Carignano, M.A., Szleifer, I., Corti, H.R.
Formato:	Artículo publishedVersion
Lenguaje:	Inglés
Publicado:	2011
Materias:	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
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v134_n24_p_Longinotti
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paperaa:paper_00219606_v134_n24_p_Longinotti
record_format	dspace
spelling	paperaa:paper_00219606_v134_n24_p_Longinotti2023-06-12T16:43:23Z Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective J Chem Phys 2011;134(24) Longinotti, M.P. Carignano, M.A. Szleifer, I. Corti, H.R. 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 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. 2011 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v134_n24_p_Longinotti
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language	Inglés
orig_language_str_mv	eng
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
spellingShingle	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 Longinotti, M.P. Carignano, M.A. Szleifer, I. Corti, H.R. Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
topic_facet	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
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.
format	Artículo Artículo publishedVersion
author	Longinotti, M.P. Carignano, M.A. Szleifer, I. Corti, H.R.
author_facet	Longinotti, M.P. Carignano, M.A. Szleifer, I. Corti, H.R.
author_sort	Longinotti, M.P.
title	Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
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
publishDate	2011
url	http://hdl.handle.net/20.500.12110/paper_00219606_v134_n24_p_Longinotti
work_keys_str_mv	AT longinottimp anomaliesinsupercoolednaclaqueoussolutionsamicroscopicperspective AT carignanoma anomaliesinsupercoolednaclaqueoussolutionsamicroscopicperspective AT szleiferi anomaliesinsupercoolednaclaqueoussolutionsamicroscopicperspective AT cortihr anomaliesinsupercoolednaclaqueoussolutionsamicroscopicperspective
_version_	1769810376306720768

Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective

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