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

作者：Corradini D; Rovere M; Gallo P^*

来源：Journal of Chemical Physics, 2010, 132(13): 134508.

DOI：10.1063/1.3376776

• critical points
• liquid-liquid transformations
• molecular dynamics method
• phase diagrams
• sodium compounds
• water

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 solution. Comparison with available experimental data allowed us to produce the phase diagrams of both bulk water and the aqueous solution as measurable in experiments. Given the position of the liquid-liquid critical point in the solution as obtained from our simulations, the experimental determination of the hypothesized liquid-liquid critical point of water in aqueous solutions of salts appears possible.

• 出版日期2010-4-7