Monte Carlo simulation of an ion-dipole mixture as a model of an electrical double layer

Dezso Boda, Kwong Yu Chan, Douglas Henderson

Research output: Contribution to journalArticle

123 Citations (Scopus)

Abstract

Canonical Monte Carlo simulations were performed for a nonprimitive model of an electrical double layer. The ions and the solvent molecules are modeled as charged and dipolar hard spheres, respectively, while the electrode as a hard, impenetrable wall carrying uniform surface charge. We found that the ion-dipole model gives a reasonable description of the double layer for partially charged ions with small to moderate dipole moments, or equivalently for an "effective" dielectric constant. Density, polarization and mean electrostatic potential profiles are reported. Strong layering structure, and at higher charges, charge inversion in the second layer were found. With appropriate choices of charge and solvent parameters, states corresponding to the primitive or the solvent primitive model can be produced, and the results agreed well with literature data. At higher effective charges and dipole moments, the dipolar solvent has difficulties in preventing the ions from clustering. More realistic models of water and other solvents are necessary to study the double layer.

Original languageEnglish
Pages (from-to)7362-7371
Number of pages10
JournalJournal of Chemical Physics
Volume109
Issue number17
DOIs
Publication statusPublished - 1998

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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