The steady increase of atmospheric carbon dioxide concentration has been a source of concern and an avenue for research. The current method of removal of carbon dioxide from industrial plants is through amine scrubbers. The solubility of carbon dioxide in these organic liquids has led to the question of the potential solubility in ionic liquids. We have studied the interaction of carbon dioxide with the ionic liquid 1-butyl-3-methylimidazolium acetate ([bmim][ac]) using the variational (VMC) and diffusion Monte Carlo (DMC) variants of the quantum Monte Carlo (QMC) method. Initial wavefunctions were generated using density functional theory and effective core potentials were used for the DMC simulation due to the size of the system. Time step extrapolation was utilized in determining accurate interaction energies. The results of the study obtained to date will be reported. The current work also improves upon the understanding of the nature of this interaction.

Quantum Monte Carlo study of the reaction between 1-butyl-3-methylimidazolium acetate and carbon dioxide

248th National Meeting (2014)

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