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Molecular Dynamics Investigation of Efficient SO2 Absorption by Anion-Functionalized Ionic Liquids

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Abstract

Ionic liquids are appropriate candidates for the absorption of acid gases such as SO2. Six anion-functionalized ionic liquids with different basicities have been studied for SO2 absorption capacity by employing quantum chemical calculations and molecular dynamics (MD) simulations. Gas phase quantum calculations unveil that the high uptake of SO2 in these ionic liquids originates from the basicity of the anions and the consequent enhanced anion-SO2 interactions. MD simulations of SO2–IL mixtures reveal the crucial role of both cations and anions in SO2 dissolution. Multiple-site interactions of SO2 with the anions have been identified. The calculated solvation free energy substantiates these observations. The order of computed Henry’s law constant values with change in the anion is in fair agreement with experimentally determined SO2 solubility order.

Efficient absorption of SO2 by anion-functionalized ionic liquids has been studied using quantum mechanical and molecular dynamics simulation methods. Improved absorption capacity at much lower desorption cost has been found to be consequence of SO2-cation interaction via dispersion forces and multiple-site interactions of SO2 with anions.

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Acknowledgements

We thank Department of Science and Technology, India for financial support.

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  1. Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, 560 064, India

    ANIRBAN MONDAL & SUNDARAM BALASUBRAMANIAN

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The Supplementary Information associated with this article contains density of pure ILs, simulation box lengths, reaction coordinate, RDFs, CDFs, density profile and potential energy. Supplementary Information is available at http://www.ias.ac.in/chemsci.

Special Issue on THEORETICAL CHEMISTRY/CHEMICAL DYNAMICS

Dedicated to the memory of the late Professor Charusita Chakravarty

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MONDAL, A., BALASUBRAMANIAN, S. Molecular Dynamics Investigation of Efficient SO2 Absorption by Anion-Functionalized Ionic Liquids. J Chem Sci 129, 859–872 (2017). https://doi.org/10.1007/s12039-017-1236-z

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