Continuum electrostatics with capped Coulomb potential

For ensembles of spatially extended ions, electrostatic interaction energies can be calculated more accurately using a capped Coulomb potential, which remains constant within a fixed distance and then decays inversely with distance. When this fixed distance is small, the capped Coulomb potential transitions into a composite Coulomb-Yukawa potential, widely used in modeling dense electrolytes and ionic liquids and associated with a fourth-order derivative in Poisson's equation. To go beyond the fourth order, we develop a theoretical framework for continuum electrostatics based on the capped Coulomb potential. We derive and solve a modified Poisson equation and calculate corresponding electrostatic interaction energies. Solutions of the modified Poisson equation are shown to emerge from applying a differential operator to the potential predicted by the unmodified Poisson equation. We demonstrate that the electrostatic potential satisfying the modified Poisson equation can exhibit discontinuities at interfaces.

Publication Details

Journal
Springer Link (Chiba Institute of Technology)
Published
2025-03-17
DOI
https://doi.org/10.1209/0295-5075/adbb89/pdf
Primary Topic
Mycorrhizal Fungi and Plant Interactions
Type
article
Field-Weighted Citation Impact
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article

Continuum electrostatics with capped Coulomb potential

Springer Link (Chiba Institute of Technology)
Mycorrhizal Fungi and Plant Interactions
article

Continuum electrostatics with capped Coulomb potential

article en

Abstract

For ensembles of spatially extended ions, electrostatic interaction energies can be calculated more accurately using a capped Coulomb potential, which remains constant within a fixed distance and then decays inversely with distance. When this fixed distance is small, the capped Coulomb potential transitions into a composite Coulomb-Yukawa potential, widely used in modeling dense electrolytes and ionic liquids and associated with a fourth-order derivative in Poisson's equation. To go beyond the fourth order, we develop a theoretical framework for continuum electrostatics based on the capped Coulomb potential. We derive and solve a modified Poisson equation and calculate corresponding electrostatic interaction energies. Solutions of the modified Poisson equation are shown to emerge from applying a differential operator to the potential predicted by the unmodified Poisson equation. We demonstrate that the electrostatic potential satisfying the modified Poisson equation can exhibit discontinuities at interfaces.

Springer Link (Chiba Institute of Technology)
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Mycorrhizal Fungi and Plant Interactions
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