Monte Carlo, density functional theory, and Poisson-Boltzmann theory study of the structure of an electrolyte near an electrode

D. Boda, W. Ronald Fawcett, Douglas Henderson, Stefan Sokołowski

Research output: Contribution to journalArticle

133 Citations (Scopus)

Abstract

An overview is given on simulation results and the results of PB/GC theory and DFT for charged hard sphere ions in a dielectric medium (PM) for spheres of diameter 3 A. It is shown that although both are good approaches, the PB/GC is unsatisfactory.

Original languageEnglish
Pages (from-to)7170-7176
Number of pages7
JournalThe Journal of Chemical Physics
Volume116
Issue number16
DOIs
Publication statusPublished - Apr 22 2002

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Electrolytes
Density functional theory
electrolytes
density functional theory
Electrodes
electrodes
Discrete Fourier transforms
Ions
ions
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Monte Carlo, density functional theory, and Poisson-Boltzmann theory study of the structure of an electrolyte near an electrode. / Boda, D.; Fawcett, W. Ronald; Henderson, Douglas; Sokołowski, Stefan.

In: The Journal of Chemical Physics, Vol. 116, No. 16, 22.04.2002, p. 7170-7176.

Research output: Contribution to journalArticle

Boda, D. ; Fawcett, W. Ronald ; Henderson, Douglas ; Sokołowski, Stefan. / Monte Carlo, density functional theory, and Poisson-Boltzmann theory study of the structure of an electrolyte near an electrode. In: The Journal of Chemical Physics. 2002 ; Vol. 116, No. 16. pp. 7170-7176.
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