Jump to main content
Jump to site search

Issue 28, 2018
Previous Article Next Article

Density functional theory for charged fluids

Author affiliations

Abstract

An improved density functional theory (DFT) for an inhomogeneous charged system (including electrolyte and/or polyelectrolyte) is proposed based on fundamental measure theory, thermodynamic perturbation theory and mean-spherical approximation. Our DFT combines the existing treatment of 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, 2002, 14, 12129]. We show that the first-order Taylor expansion for the non-bonded electrostatic correlations yields numerically comparable results to the more involved second-order expansion. Furthermore, we find that the 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.

Graphical abstract: Density functional theory for charged fluids

Back to tab navigation

Article information


Submitted
21 Marts 2018
Accepted
12 Jūn. 2018
First published
13 Jūn. 2018

Soft Matter, 2018,14, 5878-5887
Article type
Paper

Density functional theory for charged fluids

J. Jiang, V. V. Ginzburg and Z. Wang, Soft Matter, 2018, 14, 5878
DOI: 10.1039/C8SM00595H

Social activity

Search articles by author

Spotlight

Advertisements