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Density functional theory for charged fluids

Jiang, Jian and Ginzburg, Valeriy V. and Wang, Zhen-Gang (2018) Density functional theory for charged fluids. Soft Matter, 14 (28). pp. 5878-5887. ISSN 1744-683X. http://resolver.caltech.edu/CaltechAUTHORS:20180628-112107625

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1039/c8sm00595hDOIArticle
ORCID:
AuthorORCID
Wang, Zhen-Gang0000-0002-3361-6114
Additional Information:© 2018 The Royal Society of Chemistry. The article was received on 21 Mar 2018, accepted on 12 Jun 2018 and first published on 13 Jun 2018. The Dow Chemical Company is acknowledged for funding and for permission to publish the results. We thank Prof. Lutful Bari Bhuiyan for providing the simulation data in Fig. 1.
Funders:
Funding AgencyGrant Number
Dow Chemical CompanyUNSPECIFIED
Record Number:CaltechAUTHORS:20180628-112107625
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20180628-112107625
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87440
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:28 Jun 2018 18:26
Last Modified:18 Jul 2018 18:34

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