Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2011-01-27
J. Phys. Chem. B 115(6), 1461-1468 (2011)
Physics
Condensed Matter
Soft Condensed Matter
10 pages, 10 figures, 2 tables. Accepted for publication on J. Phys. Chem B
Scientific paper
10.1021/jp1101237
We consider and compare the structural properties of bulk TIP4P water and of a sodium chloride aqueous solution in TIP4P water with concentration c = 0.67 mol/kg, in the metastable supercooled region. In a previous paper [D. Corradini, M. Rovere and P. Gallo, J. Chem. Phys. 132, 134508 (2010)] we found in both systems the presence of a liquid-liquid critical point (LLCP). The LLCP is believed to be the end point of the coexistence line between a high density liquid (HDL) and a low density liquid (LDL) phase of water. In the present paper we study the different features of water-water structure in HDL and LDL both in bulk water and in the solution. We find that the ions are able to modify the bulk LDL structure, rendering water-water structure more similar to the bulk HDL case. By the study of the hydration structure in HDL and LDL, a possible mechanism for the modification of the bulk LDL structure in the solution is identified in the substitution of the oxygen by the chloride ion in oxygen coordination shells.
Corradini Dario
Gallo Paola
Rovere Marco
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