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A simple correlation-corrected theory of systems described by screened Coulomb interactions

Forsman, Jan LU (2007) In Langmuir 23(10). p.5515-5521
Abstract
We present a simple correlation-corrected density functional treatment of dispersions containing macroions, where these are assumed to interact via screened Coulomb potentials, as given by Debye-Hückel theory. A straightforward mean-field description even fails to qualitatively capture important correlation effects displayed by such systems. However, if an effective, correlation-corrected potential is adopted at short range, then the predictions are in qualitative and semiquantitative agreement with simulated results. The correlation corrections are evaluated in a manner that is completely analogous to those recently presented in correlation-corrected Poisson-Boltzmann theory (Forsman, J. J. Phys. Chem. B 2004, 108, 9236). The accuracy of... (More)
We present a simple correlation-corrected density functional treatment of dispersions containing macroions, where these are assumed to interact via screened Coulomb potentials, as given by Debye-Hückel theory. A straightforward mean-field description even fails to qualitatively capture important correlation effects displayed by such systems. However, if an effective, correlation-corrected potential is adopted at short range, then the predictions are in qualitative and semiquantitative agreement with simulated results. The correlation corrections are evaluated in a manner that is completely analogous to those recently presented in correlation-corrected Poisson-Boltzmann theory (Forsman, J. J. Phys. Chem. B 2004, 108, 9236). The accuracy of the theory is evaluated by comparison with simulation data on systems displaying correlation-generated packing effects and stratification forces. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Langmuir
volume
23
issue
10
pages
5515 - 5521
publisher
The American Chemical Society
external identifiers
  • wos:000246071800046
  • scopus:34249739033
ISSN
0743-7463
DOI
10.1021/la063179l
language
English
LU publication?
yes
id
71b87e0a-f1ba-40b8-8d94-8cb115005b05 (old id 995389)
date added to LUP
2008-01-29 17:05:23
date last changed
2017-01-01 04:44:23
@article{71b87e0a-f1ba-40b8-8d94-8cb115005b05,
  abstract     = {We present a simple correlation-corrected density functional treatment of dispersions containing macroions, where these are assumed to interact via screened Coulomb potentials, as given by Debye-Hückel theory. A straightforward mean-field description even fails to qualitatively capture important correlation effects displayed by such systems. However, if an effective, correlation-corrected potential is adopted at short range, then the predictions are in qualitative and semiquantitative agreement with simulated results. The correlation corrections are evaluated in a manner that is completely analogous to those recently presented in correlation-corrected Poisson-Boltzmann theory (Forsman, J. J. Phys. Chem. B 2004, 108, 9236). The accuracy of the theory is evaluated by comparison with simulation data on systems displaying correlation-generated packing effects and stratification forces.},
  author       = {Forsman, Jan},
  issn         = {0743-7463},
  language     = {eng},
  number       = {10},
  pages        = {5515--5521},
  publisher    = {The American Chemical Society},
  series       = {Langmuir},
  title        = {A simple correlation-corrected theory of systems described by screened Coulomb interactions},
  url          = {http://dx.doi.org/10.1021/la063179l},
  volume       = {23},
  year         = {2007},
}