Electrical double layers and differential capacitance in molten salts from density functional theory
Abstract
Classical density functional theory (DFT) is used to calculate the structure of the electrical double layer and the differential capacitance of model molten salts. The DFT is shown to give good qualitative agreement with Monte Carlo simulations in the molten salt regime. The DFT is then applied to three common molten salts, KCl, LiCl, and LiKCl, modeled as charged hard spheres near a planar charged surface. The DFT predicts strong layering of the ions near the surface, with the oscillatory density profiles extending to larger distances for larger electrostatic interactions resulting from either lower temperature or lower dielectric constant. In conclusion, overall the differential capacitance is found to be bell-shaped, in agreement with recent theories and simulations for ionic liquids and molten salts, but contrary to the results of the classical Gouy-Chapman theory.
- Authors:
-
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Purdue Univ., West Lafayette, IN (United States). Department of Computer Science
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
- OSTI Identifier:
- 1143029
- Report Number(s):
- SAND2014-3546J
Journal ID: ISSN 0021-9606; JCPSA6; 517025
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 141; Journal Issue: 5; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Frischknecht, Amalie L., Halligan, Deaglan O., and Parks, Michael L. Electrical double layers and differential capacitance in molten salts from density functional theory. United States: N. p., 2014.
Web. doi:10.1063/1.4891368.
Frischknecht, Amalie L., Halligan, Deaglan O., & Parks, Michael L. Electrical double layers and differential capacitance in molten salts from density functional theory. United States. https://doi.org/10.1063/1.4891368
Frischknecht, Amalie L., Halligan, Deaglan O., and Parks, Michael L. Tue .
"Electrical double layers and differential capacitance in molten salts from density functional theory". United States. https://doi.org/10.1063/1.4891368. https://www.osti.gov/servlets/purl/1143029.
@article{osti_1143029,
title = {Electrical double layers and differential capacitance in molten salts from density functional theory},
author = {Frischknecht, Amalie L. and Halligan, Deaglan O. and Parks, Michael L.},
abstractNote = {Classical density functional theory (DFT) is used to calculate the structure of the electrical double layer and the differential capacitance of model molten salts. The DFT is shown to give good qualitative agreement with Monte Carlo simulations in the molten salt regime. The DFT is then applied to three common molten salts, KCl, LiCl, and LiKCl, modeled as charged hard spheres near a planar charged surface. The DFT predicts strong layering of the ions near the surface, with the oscillatory density profiles extending to larger distances for larger electrostatic interactions resulting from either lower temperature or lower dielectric constant. In conclusion, overall the differential capacitance is found to be bell-shaped, in agreement with recent theories and simulations for ionic liquids and molten salts, but contrary to the results of the classical Gouy-Chapman theory.},
doi = {10.1063/1.4891368},
journal = {Journal of Chemical Physics},
number = 5,
volume = 141,
place = {United States},
year = {Tue Aug 05 00:00:00 EDT 2014},
month = {Tue Aug 05 00:00:00 EDT 2014}
}
Web of Science
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Works referencing / citing this record:
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