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Abstract:

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.

Registro:

Documento: Artículo
Título:Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective
Autor:Longinotti, M.P.; Carignano, M.A.; Szleifer, I.; Corti, H.R.
Filiación:Instituto de Química Física de Los Materiales, Medio Ambiente y Energía, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, (1428) Buenos Aires, Argentina
Department of Biomedical Engineering and Chemistry, Life Processes Institute, Northwestern University, 2145 Sheridan Rd., Evanston, IL 6020, United States
Departamento de Física de la Materia Condensada, Comisión Nacional de Energía Atómica, Avda. General Paz 1499, 1650 San Martín, Buenos Aires, Argentina
Palabras clave: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
Año:2011
Volumen:134
Número:24
DOI: http://dx.doi.org/10.1063/1.3602468
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
CAS:sodium chloride, 7647-14-5; water, 7732-18-5; Sodium Chloride, 7647-14-5; Solutions; Water, 7732-18-5
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v134_n24_p_Longinotti.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v134_n24_p_Longinotti

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Citas:

---------- APA ----------
Longinotti, M.P., Carignano, M.A., Szleifer, I. & Corti, H.R. (2011) . Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective. Journal of Chemical Physics, 134(24).
http://dx.doi.org/10.1063/1.3602468
---------- CHICAGO ----------
Longinotti, M.P., Carignano, M.A., Szleifer, I., Corti, H.R. "Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective" . Journal of Chemical Physics 134, no. 24 (2011).
http://dx.doi.org/10.1063/1.3602468
---------- MLA ----------
Longinotti, M.P., Carignano, M.A., Szleifer, I., Corti, H.R. "Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective" . Journal of Chemical Physics, vol. 134, no. 24, 2011.
http://dx.doi.org/10.1063/1.3602468
---------- VANCOUVER ----------
Longinotti, M.P., Carignano, M.A., Szleifer, I., Corti, H.R. Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective. J Chem Phys. 2011;134(24).
http://dx.doi.org/10.1063/1.3602468