Effect of solvent structure on the Wien effect and ionic correlations at the nanoscale
Vincent Démery1,2, Damien Toquer3, Hélène Berthoumieux1
1UMR CNRS Gulliver 7083, ESPCI Paris, PSL Research University, 75005 Paris, France. helene.berthoumieux@espci.fr.
None:
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.
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