Charge Environment and Hydrogen Bond Dynamics in Binary Ionic Liquid Mixtures

Charge Environment and Hydrogen Bond Dynamics in Binary Ionic Liquid Mixtures

Atomic site charges play a crucial role in modelling ionic liquid materials. We developed a methodology to obtain condensed-phase charges from periodic DFT calculations and applied to binary mixtures of ionic liquids containing a common cation and two different types of anions. The net ionic charge of the cation varies linearly with composition whereas the anions' charge remains constant, a trend consistent with previous XPS experiments.