Emulating proton transfer reactions in the pseudo-protic ionic liquid 1-methylimidazolium acetate

Proton transfer reactions can enhance conductivity in protic ionic liquids. However, several proton reactions are possible in a multicomponent system of charged and neutral species, resulting in a complex reaction network. Probabilities and equilibrium concentrations of the involved species are modeled by the combination of reducible Markov chains and quantum-mechanical calculations.

Automated summary

Proton transfer reactions play a crucial role in enhancing the conductivity of protic ionic liquids, but in a multicomponent system, multiple proton reactions can occur, resulting in a complex reaction network.