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 language | English |
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Pages (from-to) | 19921-19933 |
Number of pages | 13 |
Journal | Physical Chemistry Chemical Physics |
Volume | 26 |
Issue number | 29 |
DOIs | |
Publication status | Published - 2024 |
Subject classification (UKÄ)
- Theoretical Chemistry (including Computational Chemistry)