Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v134_n24_p_Longinotti https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v134_n24_p_Longinotti_oai |
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I28-R145-paper_00219606_v134_n24_p_Longinotti_oai2024-08-16 Longinotti, M.P. Carignano, M.A. Szleifer, I. Corti, H.R. 2011 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v134_n24_p_Longinotti info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2011;134(24) 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 Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v134_n24_p_Longinotti_oai |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-145 |
| collection |
Repositorio Digital de la Universidad de Buenos Aires (UBA) |
| 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 https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v134_n24_p_Longinotti_oai |
| work_keys_str_mv |
AT longinottimp anomaliesinsupercoolednaclaqueoussolutionsamicroscopicperspective AT carignanoma anomaliesinsupercoolednaclaqueoussolutionsamicroscopicperspective AT szleiferi anomaliesinsupercoolednaclaqueoussolutionsamicroscopicperspective AT cortihr anomaliesinsupercoolednaclaqueoussolutionsamicroscopicperspective |
| _version_ |
1809356784265068544 |