A route to explain water anomalies from results on an aqueous solution of salt.

  title={A route to explain water anomalies from results on an aqueous solution of salt.},
  author={Dario Corradini and Mauro Rovere and Paola Gallo},
  journal={The Journal of chemical physics},
  volume={132 13},
In this paper we investigate the possibility to detect the hypothesized liquid-liquid critical point of water in supercooled aqueous solutions of salts. Molecular dynamics computer simulations are conducted on bulk TIP4P water and on an aqueous solution of sodium chloride in TIP4P water, with concentration c=0.67 mol/kg. The liquid-liquid critical point is found both in the bulk and in the solution. Its position in the thermodynamic plane shifts to higher temperature and lower pressure for the… 

Figures from this paper

Liquid-liquid coexistence in NaCl aqueous solutions: a simulation study of concentration effects.
A progressive shrinkage of the low-density liquid region when the concentration of salt increases suggests an eventual disappearance of the liquid-liquid coexistence upon further increase of NaCl concentration.
Excess entropy of water in a supercooled solution of salt
We consider the relationship between the excess entropy and anomalies of water. We investigate by molecular dynamics simulations the thermodynamic region of supercooled water and a supercooled
Phase diagram of the NaCl-water system from computer simulations.
NaCl aqueous solutions are ubiquitous. They can crystallize into ice, NaCl, or NaCl · 2H2O depending on the temperature-concentration conditions. These crystallization transitions have important
Behavior of supercooled aqueous solutions stemming from hidden liquid-liquid transition in water.
The non-conserved nature of the order parameter and the consequences of its coupling with conserved properties are elucidated and it is shown how the shape of the critical line in a solution controls the difference in concentration of the coexisting liquid phases.
Two-state thermodynamics and the possibility of a liquid-liquid phase transition in supercooled TIP4P/2005 water.
The results suggest the presence of a liquid-liquid critical point and are consistent with the existence of a LLPT in this model for the simulated length and time scales, and are compared with other popular water-like models, namely, mW and ST2, and with real water, all of which are well described by two-state thermodynamics.
Solubility of NaCl in water by molecular simulation revisited.
It is found that the predictions of the solubility are quite sensitive to the details of the force field used, which can be quite useful in future work to develop force fields for ions in water.
A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition
A water-rich hydrazinium trifluoroacetate solution is investigated in which the local hydrogen bond structure surrounding a water molecule resembles that in neat water at elevated pressure, but which does not crystallize upon cooling, and underwent a sharp, reversible phase transition between two homogeneous liquid states.
Advances in the study of supercooled water.
This review describes the thermodynamic scenarios hypothesized for the supercooled region and in particular among them the liquid-liquid critical point scenario that has so far received more experimental evidence.


Effect of concentration on the thermodynamics of sodium chloride aqueous solutions in the supercooled regime.
Indications of the presence of a liquid-liquid coexistence are found for both concentrations of sodium chloride solutions in TIP4P water and the temperature of maximum density line shifts to lower pressures and temperatures upon increasing concentration.
Thermodynamic behavior and structural properties of an aqueous sodium chloride solution upon supercooling.
A molecular dynamics simulation study of thermodynamic and structural properties upon supercooling of a low concentration sodium chloride solution in TIP4P water and the comparison with the corresponding bulk quantities shows that thermodynamic properties of the solution are not merely shifted with respect to the bulk.
The Widom line of supercooled water
Water can be supercooled to temperatures as low as −92 ◦ C, the experimental crystal homogeneous nucleation temperature TH at 2 kbar. Within the supercooled liquid phase its response functions show
Liquid-liquid transition in supercooled water investigated by interaction with LiCl and Xe.
  • R. Souda
  • Chemistry, Physics
    The Journal of chemical physics
  • 2006
This result suggests that decoupling of translational diffusion and viscosity in the deeply supercooled regime is caused by domain structures of the two liquid phases formed during a possible liquid-liquid transition.
Liquid-liquid phase transitions in supercooled water studied by computer simulations of various water models.
It is suggested that the apparent thermodynamic singularity of real liquid water in the supercooled region at about 228 K is caused by an approach to the spinodal of the first (lowest density) liquid-liquid phase transition.
Insights into Phases of Liquid Water from Study of Its Unusual Glass-Forming Properties
Thermodynamic reasoning and direct observations on noncrystallizing nanoconfined water indicate that the glass transition in ambient-pressure water is qualitatively distinct from that found in the usual molecular liquids.
Pressure effects in supercooled water: comparison between a 2D model of water and experiments for surface water on a protein
Water's behavior differs from that of normal fluids, having more than sixty anomalies. Simulations and theories propose that many of these anomalies result from the coexistence of two liquid phases
Diffusion dynamics of water molecules in a LiCl solution: a low-temperature crossover.
  • E. Mamontov
  • Physics
    The journal of physical chemistry. B
  • 2009
The results suggest that the dynamic crossover observed in the current and many recent experiments is not linked to the specific properties of water; instead, it may represent a more general dynamic transition.
Decompression-induced melting of ice IV and the liquid–liquid transition in water
Although liquid water has been the focus of intensive research for over 100 years, a coherent physical picture that unifies all of the known anomalies of this liquid, is still lacking. Some of these
How the liquid-liquid transition affects hydrophobic hydration in deeply supercooled water.
We determine the phase diagram of liquid supercooled water by extensive computer simulations using the TIP5P-E model. We find that the transformation of water into a low density liquid in the