Quantifying the anion effect of gas solubility within ionic liquids using the solvation affinity index

Liu, Xiaoyang; Turner, C. Heath

doi:10.1016/j.ces.2022.117851

Quantifying the anion effect of gas solubility within ionic liquids using the solvation affinity index

Journal Article · Sat Jul 02 00:00:00 EDT 2022 · Chemical Engineering Science

DOI:https://doi.org/10.1016/j.ces.2022.117851· OSTI ID:1876879

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Univ. of Alabama, Tuscaloosa, AL (United States); The University of Alabama, Tuscaloosa
Univ. of Alabama, Tuscaloosa, AL (United States)

The solubility of gas molecules within ionic liquids (ILs) is strongly dictated by the anion effect and the free volume effect, and of these two influences, the anion effect can be challenging to predict. We evaluate a wide range of different gas solutes (O₂, NH₃, CH₄, H₂S, SO₂, Ar, H₂, N₂, CO₂) in different ILs, and we find that the solubility is strongly correlated to one of three different IL properties, which can be directly calculated from the anion electrostatic potential (ESP) surfaces. Thus, the solutes can be grouped into three fundamental types, leading to a general descriptor, the solvation affinity index (SAI), which can identify the affinity between a wide range of gas solutes and IL solvents. The SAI of nine common industrial gases with 47 common anions are generated. Furthermore, this can provide a fast approach for pre-screening IL solvents or even for ILs embedded within porous supports.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of South Alabama, Mobile, AL (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0020282

OSTI ID:: 1876879

Journal Information:: Chemical Engineering Science, Journal Name: Chemical Engineering Science Vol. 260; ISSN 0009-2509

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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