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An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes

Forsman, Jan LU ; Ribar, David LU orcid and Woodward, Clifford E. (2024) In Physical Chemistry Chemical Physics 26(29). p.19921-19933
Abstract

We present a novel, and computationally cheap, way to estimate electrostatic screening lengths from simulations of restricted primitive model (RPM) electrolytes. We demonstrate that the method is accurate by comparisons with simulated long-ranged parts of the charge density, at various Bjerrum lengths, salt concentrations and ion diameters. We find substantial underscreening in low dielectric solvent, but with an “aqueous” solvent, there is instead overscreening, the degree of which increases with ion size. Our method also offers a possible path to (future) more accurate classical density functional treatments of ionic fluids.

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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
26
issue
29
pages
13 pages
publisher
Royal Society of Chemistry
external identifiers
  • scopus:85199002086
ISSN
1463-9076
DOI
10.1039/d4cp00546e
language
English
LU publication?
yes
additional info
Publisher Copyright: © 2024 The Royal Society of Chemistry.
id
5eed2a2a-cc80-434b-97ed-d262220769b1
date added to LUP
2024-07-29 18:00:07
date last changed
2024-08-13 13:27:55
@article{5eed2a2a-cc80-434b-97ed-d262220769b1,
  abstract     = {{<p>We present a novel, and computationally cheap, way to estimate electrostatic screening lengths from simulations of restricted primitive model (RPM) electrolytes. We demonstrate that the method is accurate by comparisons with simulated long-ranged parts of the charge density, at various Bjerrum lengths, salt concentrations and ion diameters. We find substantial underscreening in low dielectric solvent, but with an “aqueous” solvent, there is instead overscreening, the degree of which increases with ion size. Our method also offers a possible path to (future) more accurate classical density functional treatments of ionic fluids.</p>}},
  author       = {{Forsman, Jan and Ribar, David and Woodward, Clifford E.}},
  issn         = {{1463-9076}},
  language     = {{eng}},
  number       = {{29}},
  pages        = {{19921--19933}},
  publisher    = {{Royal Society of Chemistry}},
  series       = {{Physical Chemistry Chemical Physics}},
  title        = {{An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes}},
  url          = {{http://dx.doi.org/10.1039/d4cp00546e}},
  doi          = {{10.1039/d4cp00546e}},
  volume       = {{26}},
  year         = {{2024}},
}