Structural Properties of High and Low Density Water in a Supercooled Aqueous Solution of Salt
arXiv:1101.5311 · doi:10.1021/jp1101237
Abstract
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.
arXiv comment10 pages, 10 figures, 2 tables. Accepted for publication on J. Phys. Chem B
References in corpus (9)
- Relation Between the Widom line and the Strong-Fragile Dynamic Crossover in Systems with a Liquid-Liquid Phase Transition
- Interplay Between Time-Temperature-Transformation and the Liquid-Liquid Phase Transition in Water
- Thermodynamics, Structure, and Dynamics of Water Confined between Hydrophobic Plates
- Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration and structural properties
- How the Liquid-Liquid Transition Affects Hydrophobic Hydration in Deeply Supercooled Water
- A route to explain water anomalies from results on an aqueous solution of salt
- Effect of hydrophobic solutes on the liquid-liquid critical point
- Thermodynamic behaviour and structural properties of an aqueous sodium chloride solution upon supercooling
- Effect of concentration on the thermodynamics of sodium chloride aqueous solutions in the supercooled regime
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