Solubility Behavior of CO2 in Ionic Liquids Based on Ionic Polarity Index Analyses
Abstract
Ionic liquids (ILs) can serve as effective CO2 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 and 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 CO2 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 prescreening different ion pairings for maximizing gas solvation performance.
- Publication Date:
- Research Org.:
- Univ. of Alabama, Tuscaloosa, AL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1772298
- Alternate Identifier(s):
- OSTI ID: 1830657
- Grant/Contract Number:
- SC0018181
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
- Additional Journal Information:
- Journal Volume: 125; Journal Issue: 14; Journal ID: ISSN 1520-6106
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; ILs; CO2 Capture; Absorption; Electrostatic Potential; DFT; ILs, CO2 Capture, Absorption, Electrostatic Potential, DFT
Citation Formats
Liu, Xiaoyang, O’Harra, Kathryn E., Bara, Jason E., and Turner, C. Heath. Solubility Behavior of CO2 in Ionic Liquids Based on Ionic Polarity Index Analyses. United States: N. p., 2021.
Web. doi:10.1021/acs.jpcb.1c01508.
Liu, Xiaoyang, O’Harra, Kathryn E., Bara, Jason E., & Turner, C. Heath. Solubility Behavior of CO2 in Ionic Liquids Based on Ionic Polarity Index Analyses. United States. https://doi.org/10.1021/acs.jpcb.1c01508
Liu, Xiaoyang, O’Harra, Kathryn E., Bara, Jason E., and Turner, C. Heath. Fri .
"Solubility Behavior of CO2 in Ionic Liquids Based on Ionic Polarity Index Analyses". United States. https://doi.org/10.1021/acs.jpcb.1c01508. https://www.osti.gov/servlets/purl/1772298.
@article{osti_1772298,
title = {Solubility Behavior of CO2 in Ionic Liquids Based on Ionic Polarity Index Analyses},
author = {Liu, Xiaoyang and O’Harra, Kathryn E. and Bara, Jason E. and Turner, C. Heath},
abstractNote = {Ionic liquids (ILs) can serve as effective CO2 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 and 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 CO2 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 prescreening different ion pairings for maximizing gas solvation performance.},
doi = {10.1021/acs.jpcb.1c01508},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 14,
volume = 125,
place = {United States},
year = {Fri Apr 02 00:00:00 EDT 2021},
month = {Fri Apr 02 00:00:00 EDT 2021}
}
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