With each passing day, there is an increase of carbon dioxide being produced and sent into the earth’s atmosphere due to human industrial activities. Currently, carbon capture technologies are not advanced enough to be applied on a large enough scale to slow this release. Ionic liquids are promising carbon capture solvents. However, in practice there are many holdbacks since much is unknown about the solute-solvent dynamics of complex ionic liquid systems. Calculations and experiments focused on carbon dioxide’s asymmetric stretch frequency to elucidate these dynamics for carbon dioxide in [BMIM][PF6], were vital to determine the molecular origin of the dynamic frequency shifts that can be experimentally observed in this ionic liquid. Moving forward, research has focused on simulations of carbon dioxide in a variety of ionic liquids such as [EMIM][PF6], [EMIM][NTF2], [BMIM][NTF2], [EMIM][BF4], and [BMIM][BF4]. These calculations have been performed on 100 ns time scales. Frequency calculations on snapshots gathered from these simulations will then help test agreement with experiments. This work will help broaden the design space for ionic liquids used for carbon capture.

Vibrational frequency calculations of CO<sub>2</sub> solvated in a variety of ionic liquids

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Vibrational frequency calculations of CO2 solvated in a variety of ionic liquids

Vibrational frequency calculations of CO₂ solvated in a variety of ionic liquids