Surface Reaction, Solvent Inhomogeneity, and Ion Transport in Electric Double Layers: Predictions from a Classical Density Functional Theory

ECS Meeting Abstracts ◽

10.1149/ma2015-02/50/1958 ◽

2015 ◽

Keyword(s):

Density Functional Theory ◽

Ion Transport ◽

Density Functional ◽

Surface Reaction ◽

Double Layers ◽

Functional Theory ◽

Electric Double Layers

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Solution Structure Effects on the Properties of Electric Double Layers with Surface Charge Regulation Assessed by Density Functional Theory

Langmuir ◽

10.1021/acs.langmuir.8b02453 ◽

2018 ◽

Vol 34 (46) ◽

pp. 13808-13820 ◽

Author(s):

Frank B. van Swol ◽

Dimiter N. Petsev

Keyword(s):

Density Functional Theory ◽

Surface Charge ◽

Density Functional ◽

Solution Structure ◽

Double Layers ◽

Functional Theory ◽

Electric Double Layers ◽

Charge Regulation

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Effect of multivalent counterions on the spherical electric double layers with asymmetric mixed electrolytes: A systematic study by Monte Carlo simulations and density functional theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.01.003 ◽

2018 ◽

Vol 270 ◽

pp. 151-156 ◽

Author(s):

Chandra N. Patra

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Systematic Study ◽

Density Functional ◽

Double Layers ◽

Mixed Electrolytes ◽

Functional Theory ◽

Electric Double Layers

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Density Functional Theory for Planar Electric Double Layers: Closing the Gap between Simple and Polyelectrolytes

The Journal of Physical Chemistry B ◽

10.1021/jp060127w ◽

2006 ◽

Vol 110 (14) ◽

pp. 7473-7484 ◽

Author(s):

Zhidong Li ◽

Jianzhong Wu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Double Layers ◽

Functional Theory ◽

Electric Double Layers ◽

Closing The Gap

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Molecular Solvent Model of Spherical Electric Double Layers: A Systematic Study by Monte Carlo Simulations and Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp907790t ◽

2009 ◽

Vol 113 (42) ◽

pp. 13980-13987 ◽

Author(s):

Chandra N. Patra

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Systematic Study ◽

Density Functional ◽

Double Layers ◽

Functional Theory ◽

Electric Double Layers ◽

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Three component model of cylindrical electric double layers containing mixed electrolytes: A systematic study by Monte Carlo simulations and density functional theory

The Journal of Chemical Physics ◽

10.1063/1.3428702 ◽

2010 ◽

Vol 132 (19) ◽

pp. 194706 ◽

Author(s):

Teena Goel ◽

Chandra N. Patra ◽

Swapan K. Ghosh ◽

Tulsi Mukherjee

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Systematic Study ◽

Density Functional ◽

Component Model ◽

Double Layers ◽

Mixed Electrolytes ◽

Functional Theory ◽

Electric Double Layers

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Weighted-density-functional theory of nonuniform ionic fluids: Application to electric double layers

Physical Review E ◽

10.1103/physreve.47.4088 ◽

1993 ◽

Vol 47 (6) ◽

pp. 4088-4097 ◽

Author(s):

Chandra N. Patra ◽

Swapan K. Ghosh

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Double Layers ◽

Functional Theory ◽

Electric Double Layers ◽

Weighted Density ◽

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Structure of Spherical Electric Double Layers Containing Mixed Electrolytes: A Systematic Study by Monte Carlo Simulations and Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp1042975 ◽

2010 ◽

Vol 114 (32) ◽

pp. 10550-10557 ◽

Author(s):

Chandra N. Patra

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Systematic Study ◽

Density Functional ◽

Double Layers ◽

Mixed Electrolytes ◽

Functional Theory ◽

Electric Double Layers

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Effect of Ionic Size on the Structure of Cylindrical Electric Double Layers: A Systematic Study by Monte Carlo Simulations and Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp203779t ◽

2011 ◽

Vol 115 (37) ◽

pp. 10903-10910 ◽

Author(s):

Teena Goel ◽

Chandra N. Patra ◽

Swapan K. Ghosh ◽

Tulsi Mukherjee

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Systematic Study ◽

Density Functional ◽

Double Layers ◽

Functional Theory ◽

Electric Double Layers ◽

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Density functional theory for differential capacitance of planar electric double layers in ionic liquids

Chemical Physics Letters ◽

10.1016/j.cplett.2011.01.072 ◽

2011 ◽

Vol 504 (4-6) ◽

pp. 153-158 ◽

Author(s):

De-en Jiang ◽

Dong Meng ◽

Jianzhong Wu

Keyword(s):

Density Functional Theory ◽

Ionic Liquids ◽

Density Functional ◽

Differential Capacitance ◽

Double Layers ◽

Functional Theory ◽

Electric Double Layers

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

The Journal of Chemical Physics ◽

10.1063/1.1676121 ◽

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

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