A new generation of ionic liquids utilizing an aprotic N-heterocyclic anion (AHA-IL) has been shown to reversibly bind carbon dioxide gas.  These novel materials improve upon the limited absorption capacity of imidazolium based ionic liquids, which have been studied in recent years both experimentally and computationally for their ability to remove CO2 from the flue gas streams of coal combustion power plants.  Computational modeling of the reactive interface between AHA-ILs and gaseous CO2 has minimal precedent, and is expected to be challenging due to the force field parameters necessary to describe the dynamic environment in the interfacial region.  To meet these challenges, we have developed an empirical valence bond (EVB) methodology to describe the CO2-AHA complexation reaction. Together with a generalized Amber force field for the nonbonded interactions, molecular dynamics simulations of CO2 capture at the reactive IL interface are now possible.

Ionic liquids for CO<sub>?2</sub> capture: Computational modeling of the reactive gas/liquid interface

246th National Meeting (2013)

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Ionic liquids for CO?2 capture: Computational modeling of the reactive gas/liquid interface

Ionic liquids for CO_?2 capture: Computational modeling of the reactive gas/liquid interface