Structural origin of energetic heterogeneity in ionic liquids

Abstract

How structural features observed computationally are connected to excitation-wavelength dependent kinetics observed experimentally remains an unanswered question in the field of ionic liquids. Using molecular dynamics simulation methods and approximated models that simplify the electrostatic interactions in ionic liquids, we discovered that on the timescale shorter than the relaxation time of the photochemical process, the energetic heterogeneity in terms of distribution of excitation energies is the consequence of the structure heterogeneity formed by local arrangement of ions around the solute probe.