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

Lue, Leo and Linse, Per LU (2011) In Journal of Chemical Physics 135(22).
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
135
issue
22
publisher
American Institute of Physics
external identifiers
  • wos:000298250600032
  • pmid:22168704
  • scopus:83755206803
ISSN
0021-9606
DOI
10.1063/1.3665450
language
English
LU publication?
yes
id
2a02212a-0657-4aba-afd3-35492203fbde (old id 2274067)
date added to LUP
2012-01-12 17:17:29
date last changed
2017-01-01 03:50:28
@article{2a02212a-0657-4aba-afd3-35492203fbde,
  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.},
  articleno    = {224508},
  author       = {Lue, Leo and Linse, Per},
  issn         = {0021-9606},
  language     = {eng},
  number       = {22},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Macroion solutions in the cell model studied by field theory and Monte Carlo simulations.},
  url          = {http://dx.doi.org/10.1063/1.3665450},
  volume       = {135},
  year         = {2011},
}