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Density functional theory for Yukawa fluids

Hatlo, Marius M.; Banerjee, Priyanka; Forsman, Jan LU and Lue, Leo (2012) In Journal of Chemical Physics 137(6).
Abstract
We develop an approximate field theory for particles interacting with a generalized Yukawa potential. This theory improves and extends a previous splitting field theory, originally developed for counterions around a fixed charge distribution. The resulting theory bridges between the second virial approximation, which is accurate at low particle densities, and the mean-field approximation, accurate at high densities. We apply this theory to charged, screened ions in bulk solution, modeled to interact with a Yukawa potential; the theory is able to accurately reproduce the thermodynamic properties of the system over a broad range of conditions. The theory is also applied to "dressed counterions," interacting with a screened electrostatic... (More)
We develop an approximate field theory for particles interacting with a generalized Yukawa potential. This theory improves and extends a previous splitting field theory, originally developed for counterions around a fixed charge distribution. The resulting theory bridges between the second virial approximation, which is accurate at low particle densities, and the mean-field approximation, accurate at high densities. We apply this theory to charged, screened ions in bulk solution, modeled to interact with a Yukawa potential; the theory is able to accurately reproduce the thermodynamic properties of the system over a broad range of conditions. The theory is also applied to "dressed counterions," interacting with a screened electrostatic potential, contained between charged plates. It is found to work well from the weak coupling to the strong coupling limits. The theory is able to reproduce the counterion profiles and force curves for closed and open systems obtained from Monte Carlo simulations. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4742154] (Less)
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organization
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type
Contribution to journal
publication status
published
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in
Journal of Chemical Physics
volume
137
issue
6
publisher
American Institute of Physics
external identifiers
  • wos:000308048700015
  • scopus:84865184104
ISSN
0021-9606
DOI
10.1063/1.4742154
language
English
LU publication?
yes
id
de232cb7-bdd4-4e32-ad40-67dce60355af (old id 3191461)
date added to LUP
2012-11-27 09:01:40
date last changed
2017-08-27 03:36:06
@article{de232cb7-bdd4-4e32-ad40-67dce60355af,
  abstract     = {We develop an approximate field theory for particles interacting with a generalized Yukawa potential. This theory improves and extends a previous splitting field theory, originally developed for counterions around a fixed charge distribution. The resulting theory bridges between the second virial approximation, which is accurate at low particle densities, and the mean-field approximation, accurate at high densities. We apply this theory to charged, screened ions in bulk solution, modeled to interact with a Yukawa potential; the theory is able to accurately reproduce the thermodynamic properties of the system over a broad range of conditions. The theory is also applied to "dressed counterions," interacting with a screened electrostatic potential, contained between charged plates. It is found to work well from the weak coupling to the strong coupling limits. The theory is able to reproduce the counterion profiles and force curves for closed and open systems obtained from Monte Carlo simulations. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4742154]},
  articleno    = {064115},
  author       = {Hatlo, Marius M. and Banerjee, Priyanka and Forsman, Jan and Lue, Leo},
  issn         = {0021-9606},
  language     = {eng},
  number       = {6},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Density functional theory for Yukawa fluids},
  url          = {http://dx.doi.org/10.1063/1.4742154},
  volume       = {137},
  year         = {2012},
}