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.
| Language | English |
|---|---|
| Article number | 224508 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 135 |
| Issue number | 22 |
| DOIs | |
| Publication status | Published - 14 Dec 2011 |
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Keywords
- electric double layer
- spherical double layer
- Poisson-Boltzmann
- electrolyte solution
- charged colloids
- image charges
- ions
- potentials
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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 journal › Article
TY - JOUR
T1 - Macroion solutions in the cell model studied by field theory and Monte Carlo simulations
AU - Lue, Leo
AU - Linse, Per
PY - 2011/12/14
Y1 - 2011/12/14
N2 - 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.
AB - 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.
KW - electric double layer
KW - spherical double layer
KW - Poisson-Boltzmann
KW - electrolyte solution
KW - charged colloids
KW - image charges
KW - ions
KW - potentials
UR - http://www.scopus.com/inward/record.url?scp=83755206803&partnerID=8YFLogxK
UR - http://scitation.aip.org/content/aip/journal/jcp
U2 - 10.1063/1.3665450
DO - 10.1063/1.3665450
M3 - Article
VL - 135
JO - Journal of Chemical Physics
T2 - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 22
M1 - 224508
ER -