Influence of Ion Solvation on the Properties of Electrolyte Solutions
Influence of Ion Solvation on the Properties of Electrolyte Solutions
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DOI：
10.1021/acs.jpcb.8b00518
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发表时间：
2018-04-12
影响因子：
3.3
通讯作者：
Douglas, Jack F.
中科院分区：
文献类型：
--
作者：
Andreev, Marat;de Pablo, Juan J.;Douglas, Jack F.
人们普遍认识到，在水中加入盐会导致这些水溶液的热力学和动力学性质发生重大变化，这在生物学和制造应用中具有重要意义。然而，目前还没有理论框架能够以内部一致的方式描述这些属性变化。在之前的工作中，我们开发了一个粗粒度的电解质溶液模型，能够再现盐如何影响粘度和水扩散系数的基本趋势。本研究探讨了该模型对电解质溶液基本热力学性质的预测，即密度、等温压缩性和表面张力。基于我们的模型，我们发现离子对热力学性质的特定影响，以及通过扩展电解质溶液的动力学，主要来自离子溶剂化。
It is widely appreciated that the addition of salts to water leads to significant changes in the thermodynamic and dynamic properties of these aqueous solutions that have great significance in biology and manufacturing applications. However, no theoretical framework currently exists that describes these property changes in an internally consistent fashion. In previous work, we developed a coarse-grained model of electrolyte solutions capable of reproducing basic trends on how salts influence the viscosity and water diffusion coefficient. The present work explores the predictions of this model for basic thermodynamic properties of electrolyte solutions, namely, the density, isothermal compressibility, and surface tension. On the basis of our model, we find that ion-specific effects on thermodynamics properties, and by extension the dynamics of electrolyte solutions, derive primarily from ion solvation.