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简单无机盐水溶液中离子协同作用的理论模型及其对水表面张力的影响。

Simple theoretical model for ion cooperativity in aqueous solutions of simple inorganic salts and its effect on water surface tension.

机构信息

Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking National Laboratory for Molecular Sciences, Peking University, Beijing, China.

出版信息

J Phys Chem B. 2011 Nov 3;115(43):12466-72. doi: 10.1021/jp2076512. Epub 2011 Oct 11.

Abstract

Careful analysis of experimental data showed that the salt aqueous solution/air surface tension depends on a rather complicated manner of salt composition and points to the importance of ion cooperativity. In this short article, we include the selective binding of anions over cations at interfaces (as revealed from molecular dynamics simulations, spectroscopic measurements, and Record's analysis of the surface tension data) and the anion-cation association (based on the observation of matching water affinity) in a simple theoretical model to understand salt effects on surface tension. The introduction of the surface effect and ion association provides a qualitative explanation of the experimental data, in particular, the strong anion dependence of the cations' rank according to their ability of increasing water surface tension. We hope that the physical insight provided by this study can be used to point to new directions for more detailed studies.

摘要

仔细分析实验数据表明,盐水/空气表面张力取决于盐成分的复杂方式,并指出离子协同作用的重要性。在这篇短文中,我们在一个简单的理论模型中包括了界面上阴离子对阳离子的选择性结合(如分子动力学模拟、光谱测量和 Record 对表面张力数据的分析所揭示的那样)以及阴离子-阳离子缔合(基于对匹配水亲合力的观察),以理解盐对表面张力的影响。表面效应和离子缔合的引入为实验数据提供了定性解释,特别是根据它们增加水表面张力的能力对阳离子进行排序的阴离子强烈依赖性。我们希望这项研究提供的物理洞察力可以用于指出更详细研究的新方向。

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