Structural Properties of High and Low Density Water in a Supercooled Aqueous Solution of Salt
Structural Properties of High and Low Density Water in a Supercooled Aqueous Solution of Salt
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DOI：
10.1021/jp1101237
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发表时间：
2011-02-17
影响因子：
3.3
通讯作者：
Gallo, P.
中科院分区：
文献类型：
--
作者：
Corradini, D.;Rovere, M.;Gallo, P.
我们考虑并比较了散装TIP4P水和浓度c = 0.67 mol/kg的氯化钠水溶液在亚稳过冷区的结构性质。在之前的一篇论文中（Corradini， D.; Rovere， M.; Gallo， P. J. Chem, Phys. 2010, 132, 134508），我们发现在这两个系统中都存在液液临界点（LLCP）。LLCP被认为是水的高密度液体（HDL）相和低密度液体（LDL）相之间共存线的终点。在本文中，我们研究了在散装水和溶液中HDL和LDL的水结构的不同特征，我们发现离子能够修饰散装LDL的结构，使水结构更接近散装HDL的情况。通过对HDL和LDL水合结构的研究，确定了一种可能的改变溶液中LDL体积结构的机制，即氧配位壳层中的氯离子取代氧。
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 (Corradini, D.; Rovere, M.; Gallo, P. J. Chem, Phys. 2010, 132, 134508) 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.