Condensed Matter Physics, 2013, vol. 16, No. 4, 43801:1-12
DOI:10.5488/CMP.16.43801           arXiv:1312.4868

Title: Structure of cylindrical electric double layers: Comparison of density functional and modified Poisson-Boltzmann theories with Monte Carlo simulations
Author(s):
  V.Dorvilien (Laboratory of Theoretical Physics, Department of Physics, Box 70377, University of Puerto Rico, San Juan, Puerto Rico 00936-8377, USA) ,
  Ch.N. Patra (Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400085, INDIA) ,
  L.B. Bhuiyan (Laboratory of Theoretical Physics, Department of Physics, Box 70377, University of Puerto Rico, San Juan, Puerto Rico 00936-8377, USA) ,
  Ch.W. Outhwaite (Department of Applied Mathematics, University of Sheffield, Sheffield S3 7RH, UK)

The structure of cylindrical double layers is studied using a modified Poisson Boltzmann theory and the density functional approach. In the model double layer the electrode is a cylindrical polyion that is infinitely long, impenetrable, and uniformly charged. The polyion is immersed in a sea of equi-sized rigid ions embedded in a dielectric continuum. An in-depth comparison of the theoretically predicted zeta potentials, the mean electrostatic potentials, and the electrode-ion singlet density distributions is made with the corresponding Monte Carlo simulation data. The theories are seen to be consistent in their predictions that include variations in ionic diameters, electrolyte concentrations, and electrode surface charge densities, and are also able to reproduce well some new and existing Monte Carlo results.

Key words: electric double layer, restricted primitive model, density profiles
PACS: 82.45.Fk, 61.20.Qg, 82.45.Gj


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