Modeling electrolytes in nanopores by Monte Carlo simulations and the Bazant--Storey--Kornyshev model
Abstract
We study electrolyte-filled cylindrical nanopores through Monte Carlo (MC) simulations and the Bazant--Storey--Kornyshev model, for different ionic valencies, sizes, and bulk concentrations, pore radii and surface charge densities. Our model accounts for finite ion size through a Stern layer and we use de~Souza and Bazant's mechanical equilibrium principle to derive a boundary condition for the outer Helmholtz plane. For 1:1 electrolytes and moderate surface charge densities, we find that both the classical Poisson--Boltzmann--Stern (PB--Stern) and our Bazant--Storey--Kornyshev--Boltzmann--Stern (BSKB--Stern) model fit MC data well---for 2:1 and 3:1 electrolytes, the BSKB--Stern outperforms the PB-Stern model. Conversely, the BSKB--Stern model poorly fits MC data in other scenarios. First, BSKB--Stern does not capture drying and apparent like-charge attraction in 3:1 electrolytes and small surface charge densities. Second, BSKB--Stern only fits MC data for finely-tuned ionic diameters; for other ionic diameters, the ionic charge densities show oscillations or extended near-surface regions caused by ionic packing and strong Coulomb interactions, not captured by the BSKB--Stern model.
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BibTeX
@misc{nekoubin2026modeling,
title = {{Modeling electrolytes in nanopores by Monte Carlo simulations and the Bazant--Storey--Kornyshev model}},
author = {Nader Nekoubin and David Fertig and Dezső Boda and Mathijs Janssen},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.10103},
eprint = {2609.10103},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.10103},
}
RIS
TY - UNPB
TI - Modeling electrolytes in nanopores by Monte Carlo simulations and the Bazant--Storey--Kornyshev model
AU - Nader Nekoubin
AU - David Fertig
AU - Dezső Boda
AU - Mathijs Janssen
PY - 2026
DA - 2026/09/09
PB - arXiv
DO - 10.48550/arxiv.2609.10103
UR - https://arxiv.org/abs/2609.10103
AB - We study electrolyte-filled cylindrical nanopores through Monte Carlo (MC) simulations and the Bazant--Storey--Kornyshev model, for different ionic valencies, sizes, and bulk concentrations, pore radii and surface charge densities. Our model accounts for finite ion size through a Stern layer and we use de~Souza and Bazant's mechanical equilibrium principle to derive a boundary condition for the outer Helmholtz plane. For 1:1 electrolytes and moderate surface charge densities, we find that both the classical Poisson--Boltzmann--Stern (PB--Stern) and our Bazant--Storey--Kornyshev--Boltzmann--Stern (BSKB--Stern) model fit MC data well---for 2:1 and 3:1 electrolytes, the BSKB--Stern outperforms the PB-Stern model. Conversely, the BSKB--Stern model poorly fits MC data in other scenarios. First, BSKB--Stern does not capture drying and apparent like-charge attraction in 3:1 electrolytes and small surface charge densities. Second, BSKB--Stern only fits MC data for finely-tuned ionic diameters; for other ionic diameters, the ionic charge densities show oscillations or extended near-surface regions caused by ionic packing and strong Coulomb interactions, not captured by the BSKB--Stern model.
ER -