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Updated: Jun 21, 2025

Precise Electrochemical Sizing of Individual Electro-Inactive Particles
Published on: August 4, 2023
An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes
Jan Forsman1, David Ribar1, Clifford E Woodward2
1Computational Chemistry, Lund University, P.O. Box 124, S-221 00 Lund, Sweden. jan.forsman@compchem.lu.se.
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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