Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 28, Issue 24, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/28/24/244006
Keywords
density functional theory; fluids; electrostatics; electrolytes; ions
Categories
Funding
- National Science Foundation [1402897]
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1402897] Funding Source: National Science Foundation
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A functional for the electrostatic excess free-energy for charged, hard sphere fluids is proposed. The functional is derived from two complementary, but equivalent, interpretations of the mean spherical approximation (MSA). The first combines fundamental measure theory (FMT) from hard-core interactions with the idea that MSA can be interpreted in terms of the interaction spherical shells of charge. This formulation gives the free-energy density as a function of weighted densities. When all the ions have the same size, the functional adopts an FMT-like form. The second in effect 'functionalizes' the derivation of MSA; that is, it generalizes the MSA as a functional-based version of MSA (fMSA). This formulation defines the free-energy density as a function of a position-dependent MSA screening parameter and the weighted densities of the FMT approach. This FMT/fMSA functional is shown to give accurate density profiles, as compared to Monte Carlo simulations, under a wide range of ion concentrations, size asymmetries, and valences.
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