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

Jan Forsman, David Ribar, Clifford E. Woodward

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)19921-19933
Number of pages13
JournalPhysical Chemistry Chemical Physics
Volume26
Issue number29
DOIs
Publication statusPublished - 2024

Subject classification (UKÄ)

  • Theoretical Chemistry (including Computational Chemistry)

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