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...
Guardado en:
| Autores principales: | , |
|---|---|
| Publicado: |
2011
|
| Materias: | |
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v134_n24_p_Longinotti http://hdl.handle.net/20.500.12110/paper_00219606_v134_n24_p_Longinotti |
| Aporte de: |
| id |
paper:paper_00219606_v134_n24_p_Longinotti |
|---|---|
| record_format |
dspace |
| spelling |
paper:paper_00219606_v134_n24_p_Longinotti2023-06-08T14:44:19Z Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective Longinotti, Maria Paula Corti, Horacio Roberto 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 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v134_n24_p_Longinotti 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) |
| 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, Maria Paula Corti, Horacio Roberto 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. |
| author |
Longinotti, Maria Paula Corti, Horacio Roberto |
| author_facet |
Longinotti, Maria Paula Corti, Horacio Roberto |
| author_sort |
Longinotti, Maria Paula |
| 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 |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v134_n24_p_Longinotti http://hdl.handle.net/20.500.12110/paper_00219606_v134_n24_p_Longinotti |
| work_keys_str_mv |
AT longinottimariapaula anomaliesinsupercoolednaclaqueoussolutionsamicroscopicperspective AT cortihoracioroberto anomaliesinsupercoolednaclaqueoussolutionsamicroscopicperspective |
| _version_ |
1768542066543951872 |