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

Summary, in English

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.

• Author: Jan Forsman; David Ribar; Clifford E. Woodward
• Department/s: Computational Chemistry
• Publishing year: 2024
• Language: English
• Pages: 19921-19933
• Publication/Series: Physical Chemistry Chemical Physics
• Volume: 26
• Issue: 29
• Links: http://dx.doi.org/10.1039/d4cp00546e
• Document type: Journal article
• Publisher: Royal Society of Chemistry
• Topic: Theoretical Chemistry (including Computational Chemistry)
• Status: Published
• ISBN/ISSN/Other: ISSN: 1463-9076