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DOE OSTI · 1772298

Solubility Behavior of CO 2 in Ionic Liquids Based on Ionic Polarity Index Analyses

Liu, Xiaoyang·O’Harra, Kathryn E.·Bara, Jason E.·Turner, C. Heath
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Abstract

Ionic liquids (ILs) can serve as effective CO 2 solvents with an appropriate selection of different anions and cations. However, due to the large library of potential IL compositions, rapid screening methods are needed for characterizing and ranking the expected properties. We have recently proposed the ionic polarity index (IPI) parameter, effectively connecting volume-based approaches and electrostatic potential analyses, providing a single metric that can potentially be used to rapidly screen for desirable IL properties. In this work, the corresponding anion and cation IPIs are used to generate correlations with respect to the CO 2 volumetric solubility in ILs. The relationships are generally applicable to groups of ILs within a homologous ion series, and this can be particularly valuable for pre-screening different ion pairings for maximizing gas solvation performance.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYAbsorptionCO2 CaptureDFTElectrostatic PotentialILsILs, CO2 Capture, Absorption, Electrostatic Potential, DFT

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Liu, Xiaoyang, O’Harra, Kathryn E., Bara, Jason E., Turner, C. Heath. 2021-04-02. Solubility Behavior of CO 2 in Ionic Liquids Based on Ionic Polarity Index Analyses. https://doi.org/10.1021/acs.jpcb.1c01508

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