Jump to main content
Jump to site search

Density Functional Theory for Charged Fluids


An improved density functional theory (DFT) for inhomogeneous charged system (including electrolyte and/or polyelectrolyte) is proposed based on the fundamental measure theory, thermodynamic perturbation theory and mean-spherical approximation. Our DFT combines the existing treatment of the hard-sphere contributions using fundamental measure theory (FMT) with a new treatment of the electrostatic correlations for the non-bonded ions and chain connectivity that are approximated by employing a first-order Taylor expansion, with the reference fluid density determined using the technique from Gillespie et al. [D. Gillespie et al., J. Phys.: Condens. Matter 14, 12129 (2002)]. We show that the first-order Taylor expansion for the non-bonded electrostatic correlations yields numerically comparable results as the more involved second-order expansion. Furthermore, we find that existing treatment of the chain connectivity correlation predicts a spurious layer-by-layer phase at moderately large Bjerrum lengths, which is avoided in our new treatment. These simplifications and improvements should significantly facilitate the implementation and reduce the computational cost.

Back to tab navigation

Publication details

The article was received on 21 Mar 2018, accepted on 12 Jun 2018 and first published on 13 Jun 2018

Article type: Paper
DOI: 10.1039/C8SM00595H
Citation: Soft Matter, 2018, Accepted Manuscript
  •   Request permissions

    Density Functional Theory for Charged Fluids

    J. Jiang, V. Ginzburg and Z. Wang, Soft Matter, 2018, Accepted Manuscript , DOI: 10.1039/C8SM00595H

Search articles by author