2003/12/18 by Márcia C. Barbosa, Marcia C. Barbosa, Markus Deserno +3
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Component (thermodynamics) #Debye length #Density functional theory #Electrostatics and Colloid Interactions #Ion #Limit (mathematics) #Material Dynamics and Properties #Mathematical analysis #Mathematics #Mean field theory #Monte Carlo method #Physics #Poisson distribution #Poisson–Boltzmann equation #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Statistical physics #Statistics #cond-mat.soft
paper · pdf · doi:10.1103/physreve.69.051401
10 pages, 4 figures, 2 tables, RevTeX4-style
arxiv created 2003/12/18 · openalex publication_date 2004/05/25 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We study the counterion distribution around a spherical macroion and its osmotic pressure in the framework of the recently developed Debye-Hückel-hole-cavity (DHHC) theory. This is a local density functional approach which incorporates correlations into Poisson-Boltzmann theory by adding a free energy correction based on the one-component plasma. We compare the predictions for ion distribution and osmotic pressure obtained by the full theory and by its zero temperature limit with Monte Carlo simulations. They agree excellently for weakly developed correlations and give the correct trend for stronger ones. In all investigated cases the DHHC theory and its computationally simpler zero temperature limit yield better results than the Poisson-Boltzmann theory.