Macroion solutions in the cell model studied by field theory and Monte Carlo simulations

Leo Lue, Per Linse

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Aqueous solutions of charged spherical macroions with variable dielectric permittivity and their associated counterions are examined within the cell model using a field theory and Monte Carlo simulations. The field theory is based on separation of fields into short- and long-wavelength terms, which are subjected to different statistical-mechanical treatments. The simulations were performed by using a new, accurate, and fast algorithm for numerical evaluation of the electrostatic polarization interaction. The field theory provides counterion distributions outside a macroion in good agreement with the simulation results over the full range from weak to strong electrostatic coupling. A low-dielectric macroion leads to a displacement of the counterions away from the macroion. 

LanguageEnglish
Article number224508
Number of pages10
JournalJournal of Chemical Physics
Volume135
Issue number22
DOIs
Publication statusPublished - 14 Dec 2011

Fingerprint

Electrostatics
Wavelength
cells
electrostatics
Permittivity
simulation
Polarization
wavelengths
permittivity
aqueous solutions
evaluation
polarization
Monte Carlo simulation
interactions

Keywords

  • electric double layer
  • spherical double layer
  • Poisson-Boltzmann
  • electrolyte solution
  • charged colloids
  • image charges
  • ions
  • potentials

Cite this

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Macroion solutions in the cell model studied by field theory and Monte Carlo simulations. / Lue, Leo; Linse, Per.

In: Journal of Chemical Physics, Vol. 135, No. 22, 224508, 14.12.2011.

Research output: Contribution to journalArticle

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