Monte Carlo Simulations of Solvent Effects on Confined Electrolytes

Abstract

Monte Carlo simulations are reported for 1: 1 electrolytes confined between electrically charged and neutral surfaces. Both solvent and ions are modeled as hard spheres with hard sphere and Coulomb interactions. Density profiles of solvent and ions and electrostatic potential profiles are presented for electrolyte concentrations of 1 and 2M and for different cation sizes at 300K. Comparison of results at charged and neutral walls indicates that the density distribution of the solvent near a wall induces significant layering of ions and a decrease in the potential in the double layer. This layering effect cannot be captured in simulations of the conventional primitive model (PM) of the double layer.

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Document Details

Document Type
Technical Report
Publication Date
Mar 20, 1993
Accession Number
ADA262292

Entities

People

  • H. T. Davis
  • Henry S. White
  • Lianrui R. Zhang

Organizations

  • University of Minnesota

Tags

Communities of Interest

  • Counter IED

DTIC Thesaurus Topics

  • Charge Density
  • Chemical Engineering
  • Chemistry
  • Computer Simulations
  • Electrochemistry
  • Electrolytes
  • Engineering
  • Ion Density
  • Ions
  • Materials
  • Materials Science
  • Military Research
  • Minnesota
  • Monte Carlo Method
  • Simulations
  • United States
  • Universities

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