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In this study, we examine how the structure of the solvent affects the correlations and conductivity of moderately concentrated electrolytes. We describe polar solvents with a nonlocal permittivity, ε(k), which we then incorporate into stochastic density functional theory (SDFT), focusing on ion transport in water. Using nonlocal SDFT and classical molecular dynamics simulations, we study the ionic hydration shell and its deformation under an electrostatic field. This allows us to identify the minimal ingredients required for an implicit solvent description to reproduce simulation results. As a perspective, we apply this framework to the transport of ions in a two-dimensional slab.
ROYAL SOCIETY OF CHEMISTRY
By: Vincent Démery, Damien Toquerc and Hélène Berthoumieux.
Article type Paper, Submitted 04 Dec 2025, Accepted 22 Feb 2026, First published 03 Mar 2026
DOI:https://doi.org/10.1039/D5FD00149H