Numerical studies of solvation dynamics in electrolyte solutions

Abstract

Recent experimental works on solvation dynamics in polar solvent containing added salt indicate the existence of a contribution to the solvation process associated with the salt ions. This contribution can not be described by the linearized Poisson Boltzmann equation, i.e., the Debye Folkehagen theory. Numerical simulations on a model system (a Stockmayer solvent containing spherical ions) show that the primary contribution to this dynamics comes from ion‐solvent exchange at the first solvation shell surrounding the solute. The fast timescales associated primarily with the solvent response are only slightly dependent on the presence and properties of the electrolyte in the concentration range studied.