Macroion solutions in the cell model studied by field theory and Monte Carlo simulations.
(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:
https://lup.lub.lu.se/record/2274067
- author
- Lue, Leo and Linse, Per LU
- organization
- publishing date
- 2011
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 135
- issue
- 22
- article number
- 224508
- publisher
- American Institute of Physics (AIP)
- 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
- 2016-04-01 10:43:06
- date last changed
- 2022-01-26 01:47:14
@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.}},
author = {{Lue, Leo and Linse, Per}},
issn = {{0021-9606}},
language = {{eng}},
number = {{22}},
publisher = {{American Institute of Physics (AIP)}},
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}},
doi = {{10.1063/1.3665450}},
volume = {{135}},
year = {{2011}},
}