Understanding CO capture kinetics and energetics by ionic liquids with molecular dynamics simulation.

Room temperature ionic liquids (ILs) are recognized to be potential media for CO capture, but the interaction nature is less documented which hinders the future development of ILs with high CO solvation capability. Here, through all atom molecular dynamics (MD) simulations, the solvation process of CO with four representative ILs, [EMIM][BF], [BMIM][BF], [EMIM]CL and [BMIM]CL was systematically studied. Our data clearly reflect the fact that hydrophobic components from both cations and anions dominate CO solvation because IL-CO attraction is mainly driven by the van der Waals attractions.