A simple correlation-corrected theory of systems described by screened Coulomb interactions
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/995389
- author
- Forsman, Jan LU
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Langmuir
- volume
- 23
- issue
- 10
- pages
- 5515 - 5521
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000246071800046
- scopus:34249739033
- ISSN
- 0743-7463
- DOI
- 10.1021/la063179l
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 71b87e0a-f1ba-40b8-8d94-8cb115005b05 (old id 995389)
- date added to LUP
- 2016-04-01 11:59:50
- date last changed
- 2023-01-03 02:26:23
@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 (ACS)}}, series = {{Langmuir}}, title = {{A simple correlation-corrected theory of systems described by screened Coulomb interactions}}, url = {{http://dx.doi.org/10.1021/la063179l}}, doi = {{10.1021/la063179l}}, volume = {{23}}, year = {{2007}}, }