The role of ion-water interactions in the solubility of ionic solutions

被引：14
|
作者：
Noe Mendoza, Francisco [1 ]
Alejandre, Jose [2 ]
机构：
[1] Univ Nacl Autonoma Mexico, Inst Ciencias Fis, Cuernavaca 62251, Morelos, Mexico
[2] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Mexico City 09340, DF, Mexico
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2013年 / 185卷
关键词：
Solubility of inorganic salts; Precipitation; Electrostatic screening; MOLECULAR-DYNAMICS; BIOMOLECULAR SIMULATIONS; AQUEOUS-SOLUTIONS; NACL; MECHANISM; CLUSTERS; MODELS;
D O I：
10.1016/j.molliq.2012.09.020
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：
Molecular dynamics simulations are performed to analyze the solubility of NaCl and NaI salts from dilute to saturated aqueous solutions. The TIP4Q water model, which reproduces the experimental dielectric constant, is used with ions where the interaction parameters were obtained to reproduce some experimental properties of the crystal and in solution. It is shown the models fail to describe the correct behavior of ions at high concentrations when the Lorentz-Berthelot mixing rules for the cross interactions are used. The hydration of ions at low concentrations and the precipitation of ions at saturated solutions are observed after adding a screening short range function on electrostatic interactions on pairs where the short range repulsion was not taken into account. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：50 / 55
页数：6
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