Molecular dynamics simulations study for the effect of cations hydration on the surface tension of the electrolyte solutions

被引：44
|
作者：
Yuan, Yuan [1 ]
Zhan, Weiquan [1 ]
Yi, Hao [1 ]
Zhao, Yunliang [1 ,2 ]
Song, Shaoxian [1 ,3 ]
机构：
[1] Wuhan Univ Technol, Sch Resources & Environm Engn, Luoshi Rd 122, Wuhan 430070, Hubei, Peoples R China
[2] Wuhan Univ Technol, Hubei Key Lab Mineral Resources Proc & Environm, Luoshi Rd 122, Wuhan 430070, Hubei, Peoples R China
[3] Wuhan Univ Technol, Hubei Prov Collaborat Innovat Cente High Efficien, Luoshi Rd 122, Wuhan 430070, Hubei, Peoples R China
来源：
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS | 2018年 / 539卷
基金：
中国国家自然科学基金;
关键词：
Cations hydration; Surface tension; Molecular dynamic simulation; Electrolyte solutions; ADSORPTION; FLOTATION;
D O I：
10.1016/j.colsurfa.2017.12.005
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：
In this work, the influence of different cations (Na+, K+, Ca2+ and Mg2+) on the surface tension of electrolyte solution was investigated using molecular dynamics simulations (MDs). The structure of the water-ion system was discussed in terms of ion-oxygen, ion-hydrogen radial distribution function (RDF) and hydration numbers of different electrolyte ions. It was found that the water-ion system existed in the form of ionic hydration shells. Besides, the interactions between the ions and water molecules were illustrated by the hydration energy, which provided the extra driving force to enlarge the surface tension of the ionic solution compare to the water. These results commendably explained the phenomenon that the greater the hydration energy of the ions, the greater the surface tension of these ionic solution.
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页码：80 / 84
页数：5
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