A cavity formation energy formula for hard spheres in simple electrolyte solutions

被引:3
作者
Xiao, Tiejun [1 ]
Zhou, Yun [1 ]
机构
[1] Guizhou Educ Univ, Guizhou Synerget Innovat Ctr Sci Big Data Adv Mfg, Guizhou Prov Key Lab Computat Nanomat Sci, Guiyang 550018, Peoples R China
基金
中国国家自然科学基金;
关键词
SOLVATION FREE-ENERGIES; MEAN SPHERICAL APPROXIMATION; DENSITY-FUNCTIONAL THEORY; STATISTICAL-MECHANICS; SURFACE-TENSION; THERMODYNAMICS; EQUATIONS; SOLUTES; SYSTEMS; LENGTH;
D O I
10.1039/d3cp00623a
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
A formula for cavity formation energy of a hard sphere in restricted primitive electrolyte solutions is derived based on the integral equation theory. Specifically, the contact values of radial distribution functions between the hard sphere and the ionic species, determined analytically from the first-order mean spherical approximation theory, are used to evaluate the cavity formation energy. In the large solute-size limit, the scaling relation of the cavity formation energy further leads to an analytical expression for the surface tension of the electrolyte solution near a curved interface. Our theory is applied to hard spheres immersed in restricted primitive electrolyte solutions, where the good agreement of the cavity formation energy with the hyper-netted chain theory demonstrates the accuracy of our theory.
引用
收藏
页码:13080 / 13087
页数:8
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