Simple correlation-corrected theory of systems described by screened coulomb interactions.
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.
Forsman
Jan
J
Theoretical Chemistry, Chemical Centre, P.O. Box 124, S-22100 Lund, Sweden.
D007477:Ions / Q000737:chemistry*; D008956:Models, Chemical
D007477:Ions