Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective

M. Paula Longinotti*, Marcelo A. Carignano, Igal Szleifer, Horacio R. Corti

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

22 Scopus citations

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.

Original languageEnglish (US)
Article number244510
JournalJournal of Chemical Physics
Volume134
Issue number24
DOIs
StatePublished - Jun 28 2011

Funding

The authors acknowledge financial support from the Cooperation Program CONICET/NSF, Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET, PID 5977), and Universidad de Buenos Aires (Project UBACyT X-050). M.P.L. and H.R.C. are members of CONICET. M.A.C. acknowledges support from the National Science Foundation (NSF) of USA under Grant No. CHE-0957653.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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