Effect of solvent structure on the Wien effect and ionic correlations at the nanoscale

Abstract

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 non-local permittivity, $\epsilon(k)$, 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.