Structure of fully asymmetric mixed electrolytes around a charged nanoparticle: a density functional and simulation investigation

Chandra N. Patra

doi:10.1039/c5ra00643k

Structure of fully asymmetric mixed electrolytes around a charged nanoparticle: a density functional and simulation investigation

RSC Advances ◽

10.1039/c5ra00643k ◽

2015 ◽

Vol 5 (32) ◽

pp. 25006-25013 ◽

Cited By ~ 7

Author(s):

Chandra N. Patra

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Systematic Study ◽

Density Functional ◽

Charge Asymmetry ◽

Mixed Electrolytes ◽

Functional Theory ◽

Arbitrary Size

A systematic study on the structure of mixed electrolytes with arbitrary size and charge asymmetry around a charged nanoparticle is carried out using density functional theory and Monte Carlo simulation.

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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 ◽

Cited By ~ 3

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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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 ◽

Cited By ~ 14

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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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 ◽

Cited By ~ 25

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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Investigations on some coumarin based corrosion inhibitors for mild steel in aqueous acidic medium: Electrochemical, surface morphological, density functional theory and Monte Carlo simulation approach

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.115531 ◽

2021 ◽

Vol 329 ◽

pp. 115531

Author(s):

Dakeshwar Kumar Verma ◽

Savaş Kaya ◽

Elhachmia Ech-chihbi ◽

Fadoua El-Hajjaji ◽

Mayur Mausoom Phukan ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Mild Steel ◽

Acidic Medium ◽

Density Functional ◽

Corrosion Inhibitors ◽

Simulation Approach ◽

Functional Theory ◽

Aqueous Acidic Medium

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Structure of Inhomogeneous Attractive and Repulsive Hard-Core Yukawa Fluid: Grand Canonical Monte Carlo Simulation and Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp045112h ◽

2005 ◽

Vol 109 (8) ◽

pp. 3512-3518 ◽

Cited By ~ 33

Author(s):

Feng-Qi You ◽

Yang-Xin Yu ◽

Guang-Hua Gao

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Hard Core ◽

Density Functional Theory Study ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Yukawa Fluid ◽

Grand Canonical

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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 ◽

Cited By ~ 16

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 ◽

Solvent Model

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Classical density functional theory and Monte Carlo simulation study of electric double layer in the vicinity of a cylindrical electrode

Journal of Statistical Mechanics Theory and Experiment ◽

10.1088/1742-5468/aa79af ◽

2017 ◽

Vol 2017 (7) ◽

pp. 073207 ◽

Cited By ~ 13

Author(s):

Shiqi Zhou ◽

Stanisław Lamperski ◽

Marta Sokołowska

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Double Layer ◽

Simulation Study ◽

Electric Double Layer ◽

Density Functional ◽

Cylindrical Electrode ◽

Monte Carlo Simulation Study ◽

Functional Theory

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Equilibrium atomic conformation of Pt2Ru3 nanoparticles under gas atmosphere of CO/H2 investigated by density functional theory and Monte Carlo simulation

MRS Communications ◽

10.1557/mrc.2018.44 ◽

2018 ◽

Vol 8 (02) ◽

pp. 562-569

Author(s):

Md Khorshed Alam ◽

Hiromitsu Takaba

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Functional Theory ◽

Gas Atmosphere ◽

Image Position

Abstract

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Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na2in liquid helium

Physical Review A ◽

10.1103/physreva.83.042515 ◽

2011 ◽

Vol 83 (4) ◽

Cited By ~ 6

Author(s):

Lucas Modesto-Costa ◽

Kaline Coutinho ◽

Prasanta K. Mukherjee ◽

Sylvio Canuto

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Liquid Helium ◽

Density Functional ◽

Functional Theory ◽

Spectral Changes

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Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2016.01.024 ◽

2016 ◽

Vol 80 ◽

pp. 82-90 ◽

Cited By ~ 57

Author(s):

I.B. Obot ◽

Savaş Kaya ◽

Cemal Kaya ◽

Burak Tüzün

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Schiff Bases ◽

Density Functional ◽

Steel Corrosion ◽

Functional Theory ◽

Dft Modeling ◽

Inhibition Performance

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