Quantifying the anion effect of gas solubility within ionic liquids using the solvation affinity index
Abstract
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.
- Publication Date:
- Research Org.:
- Univ. of South Alabama, Mobile, AL (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1876879
- Grant/Contract Number:
- SC0020282
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Engineering Science
- Additional Journal Information:
- Journal Volume: 260; Journal ID: ISSN 0009-2509
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Liu, Xiaoyang, and Turner, C. Heath. Quantifying the anion effect of gas solubility within ionic liquids using the solvation affinity index. United States: N. p., 2022.
Web. doi:10.1016/j.ces.2022.117851.
Liu, Xiaoyang, & Turner, C. Heath. Quantifying the anion effect of gas solubility within ionic liquids using the solvation affinity index. United States. https://doi.org/10.1016/j.ces.2022.117851
Liu, Xiaoyang, and Turner, C. Heath. Sat .
"Quantifying the anion effect of gas solubility within ionic liquids using the solvation affinity index". United States. https://doi.org/10.1016/j.ces.2022.117851. https://www.osti.gov/servlets/purl/1876879.
@article{osti_1876879,
title = {Quantifying the anion effect of gas solubility within ionic liquids using the solvation affinity index},
author = {Liu, Xiaoyang and Turner, C. Heath},
abstractNote = {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.},
doi = {10.1016/j.ces.2022.117851},
journal = {Chemical Engineering Science},
number = ,
volume = 260,
place = {United States},
year = {Sat Jul 02 00:00:00 EDT 2022},
month = {Sat Jul 02 00:00:00 EDT 2022}
}
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