Modelling of mutual diffusion for associated electrolytes solution: ZnSO4 and MgSO4 aqueous solutions

被引：7
|
作者：
Dufreche, J. -F. [1 ]
Duvail, M. [1 ]
Siboulet, B. [1 ]
Jardat, M. [2 ,3 ]
Bernard, O. [2 ,3 ]
机构：
[1] Univ Montpellier 2, Inst Chim Separat Marcoule ICSM, Bagnols Sur Ceze, France
[2] Univ Paris 06, Sorbonne Univ, Paris, France
[3] CNRS, UMR 8234, Paris, France
来源：
MOLECULAR PHYSICS | 2014年 / 112卷 / 9-10期
关键词：
ZnSO4; mean spherical approximation; MgSO4; electrolyte solutions; mutual diffusion; MEAN SPHERICAL APPROXIMATION; ION-AGGREGATE FORMATION; CHARGED HARD-SPHERES; TRANSPORT-COEFFICIENTS; SELF-DIFFUSION; ASYMMETRIC ELECTROLYTES; WATER EXCHANGE; CONDUCTANCE; DYNAMICS; MSA;
D O I：
10.1080/00268976.2014.903306
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：
We study mutual diffusion of associated electrolyte in water. A theory based on the Smoluchowski equation and on the mean spherical approximation is proposed. It is found to be valid up to molar concentrations. The values of the association constant obtained for ZnSO4 and MgSO4 aqueous solutions are consistent with further methods of measurements. Thanks to the elimination of fast variables method, the theory can be generalised to any association in solution. Comparison with molecular dynamics and Brownian dynamics simulations in the case of MgSO4 indicates that the pair is a global association phenomenon since it corresponds to several association phenomena (contact ion pair and solvent separated ion pair).
引用
收藏
页码：1405 / 1417
页数：13
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