An Investigation of Ion-Pairing of Alkali Metal Halides in Aqueous Solutions Using the Electrical Conductivity and the Monte Carlo Computer Simulation Methods.
An Investigation of Ion-Pairing of Alkali Metal Halides in Aqueous Solutions Using the Electrical Conductivity and the Monte Carlo Computer Simulation Methods.
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DOI：
10.1016/j.molliq.2013.09.025
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发表时间：
2014-02
影响因子：
6
通讯作者：
Hribar-Lee B
中科院分区：
文献类型：
--
作者：
Gujt J;Bešter-Rogač M;Hribar-Lee B
在非常稀的水溶液中，离子配对对于溶液的性质来说重要性相当小，这使得其精确定量成为一项相当艰巨的任务。在这里，我们通过在稀溶液和宽温度范围内进行精确的电导率测量来研究水中碱金属卤化物的离子配对。采用低浓度化学模型对结果进行分析，并估计不同碱金属卤化物盐的缔合常数。研究表明，缔合常数与盐在水中的溶解度有关，并根据相应单个离子的水合自由能之间的差异进行绘制，并产生“火山关系”。使用简单的MB+偶极子水模型进行计算机模拟来解释结果，为柯林斯水亲和力匹配定律找到微观基础。
The ion pairing is, in very dilute aqueous solutions, of rather small importance for solutions’ properties, which renders its precise quantification quite a laborious task. Here we studied the ion pairing of alkali halides in water by using the precise electric conductivity measurements in dilute solutions, and in a wide temperature range. The low-concentration chemical model was used to analyze the results, and to estimate the association constant of different alkali halide salts. It has been shown that the association constant is related to the solubility of salts in water and produces a ’volcano relationship’, when plotted against the difference between the free energy of hydration of the corresponding individual ions. The computer simulation, using the simple MB+dipole water model, were used to interprete the results, to find a microscopic basis for Collins’ law of matching water affinities.
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影响因子：
1.2
作者：
Bester-Rogac, M;Neueder, R;Barthel, J
通讯作者：
Barthel, J
影响因子：
3.3
作者：
Buchner, R;Chen, T;Hefter, G
通讯作者：
Hefter, G
影响因子：
15
作者：
CHANDRASEKHAR, J;SPELLMEYER, DC;JORGENSEN, WL
通讯作者：
JORGENSEN, WL
影响因子：
2.9
作者：
Chen, T;Hefter, G;Buchner, R
通讯作者：
Buchner, R
影响因子：
--
作者：
DANG, LX;PETTITT, BM
通讯作者：
PETTITT, BM