Monte Carlo simulation of the electric double layer: Dielectric boundaries and the effects of induced charge

Douglas Henderson, Dirk Gillespie, Tímea Nagy, D. Boda

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

To model the double layer near an electrode, theories and simulations must include the different dielectric coefficients of the electrode, the commonly-postulated 'inner' layer, and the electrolyte. Recently, Boda et al. [D. Boda, D. Henderson, K.-Y. Chan, D.T. Wasan. Phys. Rev. E, 69, 046702, (2004)] developed a technique to include inhomogeneous dielectric coefficients in arbitrary geometries in a simulation. Here, Monte Carlo simulation results based on this method are reported for the density profiles of 1:1, 2:2 and 2:1 aqueous electrolytes. The simulations include two dielectric boundaries, one from an inner layer of low dielectric coefficient and one from an uncharged metal electrode. In addition, an extension of a Poisson-Boltzmann (PB) type theory due to Onsager and Samara [L. Onsager, N.N.T. Samara. J. chem. Phys., 2, 528, (1934)] is developed and compared with our simulation results. This approach works best for 1:1 salts at low concentrations.

Original languageEnglish
Pages (from-to)2851-2861
Number of pages11
JournalMolecular Physics
Volume103
Issue number21-23 SPEC. ISS.
DOIs
Publication statusPublished - Nov 1 2005

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Electrodes
Electrolytes
simulation
electrodes
coefficients
electrolytes
Salts
Metals
low concentrations
Geometry
Monte Carlo simulation
salts
profiles
geometry
metals

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Monte Carlo simulation of the electric double layer : Dielectric boundaries and the effects of induced charge. / Henderson, Douglas; Gillespie, Dirk; Nagy, Tímea; Boda, D.

In: Molecular Physics, Vol. 103, No. 21-23 SPEC. ISS., 01.11.2005, p. 2851-2861.

Research output: Contribution to journalArticle

Henderson, Douglas ; Gillespie, Dirk ; Nagy, Tímea ; Boda, D. / Monte Carlo simulation of the electric double layer : Dielectric boundaries and the effects of induced charge. In: Molecular Physics. 2005 ; Vol. 103, No. 21-23 SPEC. ISS. pp. 2851-2861.
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