MD simulation of xenon in ionic liquids: Disentangling the cationic and anionic cage effects on the structural and dynamic properties

We present here a detailed analysis of the cage structure of two representative ILs containing xenon as a solute. A theoretical definition of cage for Xe in ILs is given. The results highlight a very important contribution of the cations and a minor, though not negligible, effect of the anions on the structural and dynamic properties of the cage.