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

Douglas Henderson, Dirk Gillespie, Tímea Nagy, Dezsö 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

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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