Andreev Marat, de Pablo Juan J, Chremos Alexandros, Douglas Jack F
Institute of Molecular Engineering , University of Chicago , Chicago , Illinois 60637 , United States.
Materials Science and Engineering Division , National Institute of Standards and Technology , Gaithersburg , Maryland 20899 , United States.
J Phys Chem B. 2018 Apr 12;122(14):4029-4034. doi: 10.1021/acs.jpcb.8b00518. Epub 2018 Apr 3.
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.
人们普遍认识到，向水中添加盐会导致这些水溶液的热力学和动力学性质发生显著变化，这在生物学和制造应用中具有重要意义。然而，目前还没有一个理论框架能够以内部一致的方式描述这些性质变化。在之前的工作中，我们开发了一种电解质溶液的粗粒度模型，该模型能够再现盐如何影响粘度和水扩散系数的基本趋势。本工作探讨了该模型对电解质溶液基本热力学性质（即密度、等温压缩率和表面张力）的预测。基于我们的模型，我们发现离子对热力学性质以及电解质溶液动力学的特异性影响主要源于离子溶剂化。
