Ionic size effects on the Poisson-Boltzmann theory

被引:15
|
作者
Colla, Thiago [1 ]
Lopes, Lucas Nunes [2 ]
dos Santos, Alexandre P. [2 ,3 ]
机构
[1] Univ Fed Ouro Preto, Inst Fis, BR-35400000 Ouro Preto, MG, Brazil
[2] Univ Fed Rio Grande do Sul, Inst Fis, Caixa Postal 15051, BR-91501970 Porto Alegre, RS, Brazil
[3] Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany
来源
JOURNAL OF CHEMICAL PHYSICS | 2017年 / 147卷 / 01期
关键词
MEAN SPHERICAL APPROXIMATION; ELECTRICAL DOUBLE-LAYER; FREE-ENERGY MODEL; HYPERNETTED-CHAIN APPROXIMATION; INHOMOGENEOUS COULOMB FLUIDS; RESTRICTED-PRIMITIVE-MODEL; DENSITY-FUNCTIONAL THEORY; CHARGED HARD-SPHERES; MONTE-CARLO; MACROMOLECULAR STRUCTURE;
D O I
10.1063/1.4990737
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 paper, we develop a simple theory to study the effects of ionic size on ionic distributions around a charged spherical particle. We include a correction to the regular Poisson-Boltzmann equation in order to take into account the size of ions in a mean-field regime. The results are compared with Monte Carlo simulations and a density functional theory based on the fundamental measure approach and a second-order bulk expansion which accounts for electrostatic correlations. The agreement is very good even for multivalent ions. Our results show that the theory can be applied with very good accuracy in the description of ions with highly effective ionic radii and low concentration, interacting with a colloid or a nanoparticle in an electrolyte solution. Published by AIP Publishing.
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页数:8
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