Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations

Liu, Xiaoyang; Bara, Jason E.; Turner, C. Heath

doi:10.1021/acs.jpcb.1c04212

Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations

Journal Article · Wed Jul 14 00:00:00 EDT 2021 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.1c04212· OSTI ID:1830663

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

Understanding the molecular-level solubility of CO₂ and its mixtures is essential to the progress of gas treating technologies. Herein, we use grand canonical Monte Carlo simulations to study the single component gas absorption of SO₂, N₂, CH₄, and H₂, and binary mixtures of CO₂/SO₂, CO₂/N₂, CO₂/CH₄, and CO₂/H₂ of varying mole fractions within multivalent ionic liquids (ILs). Our results highlight the importance of the free volume effect and the anion effect when interpreting the absorption behavior of these mixtures, similar to the behavior of CO₂ found in our previous study. The deviation of the gas solubility between the pure component absorption versus the binary absorption, as well as the solubility selectivity, highlight the importance of the relative affinity of gas species within a mixture to the different anions. Further, the absorption selectivity within a specific IL system can be predicted based on the relative gas affinity to the anion.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018181

OSTI ID:: 1830663

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 29 Vol. 125; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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