We performed molecular dynamics simulations on bulk TIP4P water and on a NaCl(aq) solution in TIP4P water (concentration c=0.67 mol/kg) in order to determine the position of the liquid-liquid critical point (LLCP) in both systems. We found that in the solution the position of the LLCP moves to lower pressure and higher temperature with respect to bulk water. The comparison of the simulation data with available experimental data for bulk water and NaCl(aq) permitted to draw the phase diagrams of the systems as they could be measured experimentally. On the basis of our simulations and of the comparison with experimental data, we predict that the LLCP of NaCl(aq) is located in an experimentally accessible region.
Corradini, D., Rovere, M., Gallo, P. (2012). On the possibility of detecting the liquid/liquid critical point in aqueous solutions of salt. In Proceedings of the International School of physics Enrico FermiComplex material in physics and biology (pp.405). Amsterdam : IOS Press [10.3254/978-1-61499-071-0-405].
On the possibility of detecting the liquid/liquid critical point in aqueous solutions of salt
CORRADINI, DARIO;ROVERE, Mauro;GALLO, PAOLA
2012-01-01
Abstract
We performed molecular dynamics simulations on bulk TIP4P water and on a NaCl(aq) solution in TIP4P water (concentration c=0.67 mol/kg) in order to determine the position of the liquid-liquid critical point (LLCP) in both systems. We found that in the solution the position of the LLCP moves to lower pressure and higher temperature with respect to bulk water. The comparison of the simulation data with available experimental data for bulk water and NaCl(aq) permitted to draw the phase diagrams of the systems as they could be measured experimentally. On the basis of our simulations and of the comparison with experimental data, we predict that the LLCP of NaCl(aq) is located in an experimentally accessible region.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
