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Molecular dynamics studies on the thermodynamics of supercooled sodium chloride aqueous solution at different concentrations

In this paper we compare recent results obtained by means of molecular dynamics computer simulations on the thermodynamics of TIP4P bulk water and on solutions of sodium chloride in TIP4P water. The concentrations studied are c = 0.67, 1.36 and 2.10 mol kg − 1. The results are checked against change of water–salt potential and size effects. The systems are studied in a wide range of temperatures, going from ambient temperature to the supercooled region. Analysis of simulated state points, performed on the isochores and on the isotherm plane, allowed the determination of the limit of mechanical stability and of the temperature of maximum density lines. While the presence of ions in the system does not affect the limit of mechanical stability with respect to the bulk, it causes the temperature of the maximum density line to shift to lower pressure and temperature upon increasing concentration. The occurrence of minima in the trend of potential energy as a function of density and the inflections in the low temperature isotherms suggest the presence of liquid–liquid coexistence for bulk water and for the sodium chloride solutions at all concentrations studied.