期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3602468
关键词
enthalpy; hydrogen bonds; molecular dynamics method; sodium compounds; solutions; specific heat; supercooling
资金
- CONICET/NSF
- Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET) [PID 5977]
- Universidad de Buenos Aires [UBACyT X-050]
- National Science Foundation (NSF) of USA [CHE-0957653]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0957653] Funding Source: National Science Foundation
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 1.33 mol kg(-1), using molecular dynamic simulations for TIP5P/E water model and ion parameters specially designed to be used in combination with this potential. We studied the isobaric heat capacity (C-p) temperature dependence and observed a maximum in C-p, occurring at T-m, that moves to lower temperature values with increasing salt concentration. Many characteristic changes were observed at scaled temperature T/T-m similar to 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/T-m for all studied systems. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3602468]
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