Trace water-induced anomalous diffusion in chlorinated imidazolium ionic liquids

Abstract

Through molecular dynamics simulations of imidazolium-based ionic liquid–water mixtures, it was found that the trace water leads to an anomalous non-monotonic change in the diffusion coefficients of ionic liquid, characterized by an initial decrease followed by an increase. Hydrogen bond analysis revealed that this unusual trend is governed by the weighted hydrogen bond lifetime, reflecting the stability of the hydrogen-bond network, rather than simply the number or energy of hydrogen bonds.