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

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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). 224508. ISSN 0021-9606 (https://doi.org/10.1063/1.3665450)

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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.

ORCID iDs

Lue, Leo ORCID logoORCID: https://orcid.org/0000-0002-4826-5337 and Linse, Per;
CORE (COnnecting REpositories)