Density-functional theory of spherical electric double layers and ζ potentials of colloidal particles in restricted-primitive-model electrolyte solutions

2004 ◽  
Vol 120 (15) ◽  
pp. 7223-7233 ◽  
Author(s):  
Yang-Xin Yu ◽  
Jianzhong Wu ◽  
Guang-Hua Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Colloidal Particles ◽  
Electrolyte Solutions ◽  
Double Layers ◽  
Functional Theory ◽  
Electric Double Layers ◽  
Primitive Model ◽  
Restricted Primitive Model

scholarly journals Electric Double Layers with Surface Charge Regulation Using Density Functional Theory

Entropy ◽  
2020 ◽  
Vol 22 (2) ◽  
pp. 132 ◽  
Author(s):  
Dirk Gillespie ◽  
Dimiter N. Petsev ◽  
Frank van Swol
Keyword(s):  
Density Functional Theory ◽  
Local Structure ◽  
Density Functional ◽  
Mean Field ◽  
Electrolyte Solutions ◽  
Structural Effect ◽  
Double Layers ◽  
Functional Theory ◽  
Electric Double Layers ◽  
Coulombic Interactions

Surprisingly, the local structure of electrolyte solutions in electric double layers is primarily determined by the solvent. This is initially unexpected as the solvent is usually a neutral species and not a subject to dominant Coulombic interactions. Part of the solvent dominance in determining the local structure is simply due to the much larger number of solvent molecules in a typical electrolyte solution.The dominant local packing of solvent then creates a space left for the charged species. Our classical density functional theory work demonstrates that the solvent structural effect strongly couples to the surface chemistry, which governs the charge and potential. In this article we address some outstanding questions relating double layer modeling. Firstly, we address the role of ion-ion correlations that go beyond mean field correlations. Secondly we consider the effects of a density dependent dielectric constant which is crucial in the description of a electrolyte-vapor interface.

scholarly journals Size and charge correlations in spherical electric double layers: a case study with fully asymmetric mixed electrolytes within the solvent primitive model

RSC Advances ◽  
2020 ◽  
Vol 10 (64) ◽  
pp. 39017-39025
Author(s):  
Chandra N. Patra
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Density Functional ◽  
Double Layers ◽  
Mixed Electrolytes ◽  
Functional Theory ◽  
Electric Double Layers ◽  
Primitive Model ◽  
Charge Correlations

Size and charge correlations in spherical electric double layers are investigated through Monte Carlo simulations and density functional theory, through a solvent primitive model representation.

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