Density functional theory for Yukawa fluids

Summary, in English

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]

• Author: Marius M. Hatlo; Priyanka Banerjee; Jan Forsman; Leo Lue
• Department/s: Computational Chemistry; eSSENCE: The e-Science Collaboration
• Publishing year: 2012
• Language: English
• Publication/Series: Journal of Chemical Physics
• Volume: 137
• Issue: 6
• Links: http://dx.doi.org/10.1063/1.4742154
• Document type: Journal article
• Publisher: American Institute of Physics (AIP)
• Topic: Theoretical Chemistry (including Computational Chemistry)
• Status: Published
• ISBN/ISSN/Other: ISSN: 0021-9606