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

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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.

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Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
Sidor (från-till)5515-5521
TidskriftLangmuir
Volym23
Utgåva nummer10
StatusPublished - 2007
PublikationskategoriForskning
Peer review utfördJa