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

Lue, Leo and Linse, Per (2011) Macroion solutions in the cell model studied by field theory and Monte Carlo simulations. Journal of Chemical Physics, 135 (22). ISSN 0021-9606

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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.