In this paper we investigate by means of molecular dynamics computer simulations how the hypothesized liquid-liquid critical point of water shifts in supercooled aqueous solutions of salt as a function of concentration. We study sodium chloride solutions in TIP4P water, NaCl(aq), for concentrations c = 1.36 mol/kg and c = 2.10 mol/kg. The liquid-liquid critical point is found up to the highest concentration investigated, and its position in the P-T plane shifts to higher temperatures and lower pressures upon increasing concentration. For c = 2.10 mol/kg it is also located very close to the temperature of maximum density line of the system. The results are discussed and compared with previous results for bulk TIP4P water and for c = 0.67 mol/kg NaCl(aq) and with experimental findings. We observe a progressive shrinkage of the low-density liquid region when the concentration of salt increases; this suggests an eventual disappearance of the liquid-liquid coexistence upon further increase of NaCl concentration.

Corradini, D., Gallo, P. (2011). Liquid-Liquid Coexistence in NaCl Aqueous Solutions: A Simulation Study of Concentration Effects. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 115(48), 14161-14166 [10.1021/jp2045977].

Liquid-Liquid Coexistence in NaCl Aqueous Solutions: A Simulation Study of Concentration Effects

GALLO, PAOLA
2011-01-01

Abstract

In this paper we investigate by means of molecular dynamics computer simulations how the hypothesized liquid-liquid critical point of water shifts in supercooled aqueous solutions of salt as a function of concentration. We study sodium chloride solutions in TIP4P water, NaCl(aq), for concentrations c = 1.36 mol/kg and c = 2.10 mol/kg. The liquid-liquid critical point is found up to the highest concentration investigated, and its position in the P-T plane shifts to higher temperatures and lower pressures upon increasing concentration. For c = 2.10 mol/kg it is also located very close to the temperature of maximum density line of the system. The results are discussed and compared with previous results for bulk TIP4P water and for c = 0.67 mol/kg NaCl(aq) and with experimental findings. We observe a progressive shrinkage of the low-density liquid region when the concentration of salt increases; this suggests an eventual disappearance of the liquid-liquid coexistence upon further increase of NaCl concentration.
2011
Corradini, D., Gallo, P. (2011). Liquid-Liquid Coexistence in NaCl Aqueous Solutions: A Simulation Study of Concentration Effects. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 115(48), 14161-14166 [10.1021/jp2045977].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11590/131190
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