Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route

被引：123
作者：
Benavides, A. L. [1 ]
Aragones, J. L. [2 ]
Vega, C. [1 ]
机构：
[1] Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis, E-28040 Madrid, Spain
[2] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2016年 / 144卷 / 12期
关键词：
MOLECULAR-DYNAMICS SIMULATIONS; AQUEOUS SODIUM-CHLORIDE; ALKALI-HALIDES; FORCE-FIELD; FREE-ENERGY; BIOMOLECULAR SIMULATIONS; ELECTROLYTE-SOLUTIONS; LENNARD-JONES; POLARIZABLE WATER; HARD-SPHERES;
D O I：
10.1063/1.4943780
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The solubility of NaCl in water is evaluated by using three force field models: Joung-Cheatham for NaCl dissolved in two different water models (SPC/E and TIP4P/2005) and Smith Dang NaCl model in SPC/E water. The methodology based on free-energy calculations [E. Sanz and C. Vega, J. Chem. Phys. 126, 014507 (2007)] and [J. L. Aragones et al., J. Chem. Phys. 136, 244508 (2012)] has been used, except, that all calculations for the NaCl in solution were obtained by using molecular dynamics simulations with the GROMACS package instead of homemade MC programs. We have explored new lower molalities and made longer runs to improve the accuracy of the calculations. Exploring the low molality region allowed us to obtain an analytical expression for the chemical potential of the ions in solution as a function of molality valid for a wider range of molalities, including the infinite dilute case. These new results are in better agreement with recent estimations of the solubility obtained with other methodologies. Besides, two empirical simple rules have been obtained to have a rough estimate of the solubility of a certain model, by analyzing the ionic pairs formation as a function of molality and/or by calculating the difference between the NaCl solid chemical potential and the standard chemical potential of the salt in solution. (C) 2016 AIP Publishing LLC.
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页数：14
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