In this Perspective,
I review the current state of computational
simulations on ionic liquids with an emphasis on the recent biocompatible
variants. These materials are used here as an example of relatively
complex systems that highlights the limits of some of the approaches
commonly used to study their structure and dynamics. The source of
these limits consists of the coexistence of nontrivial electrostatic,
many-body quantum effects, strong hydrogen bonds, and chemical processes
affecting the mutual protonation state of the constituent molecular
ions. I also provide examples on how it is possible to overcome these
problems using suitable simulation paradigms and recently improved
techniques that, I expect, will be gradually introduced in the state-of-the-art
of computational simulations of ionic liquids.