Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses

Liu, Xiaoyang; Heath Turner, C.

doi:10.1016/j.cplett.2021.139204

Title: Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses

Journal Article · 10 November 2021 · Chemical Physics Letters

DOI: https://doi.org/10.1016/j.cplett.2021.139204 · OSTI ID:1830673

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Univ. of Alabama, Tuscaloosa, AL (United States)

Solute-solvent interactions are often evaluated to understand and explain gas solubilities. This information is regularly used to interpret gas solubility and separation within ionic liquids (ILs). Here, we use several different quantum chemical and previous molecular dynamics simulation results to show that strong solute-solvent interactions neither lead to high solubility nor to high selectivity, with respect to other solutes. Instead, the solute-solvent interaction strength with different isolated IL ions is affected by the electrostatic extremes. Also, the solute-solvent interaction with different IL molecules is strongly correlated to the molecular volumes or polarizabilities (within a series of same-anion based ILs).

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

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

Grant/Contract Number:: SC0018181

OSTI ID:: 1830673

Alternate ID(s):: OSTI ID: 1832646

Journal Information:: Chemical Physics Letters, Vol. 786; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: Understanding Gas Absorption in Multivalent Ionic Liquids via Solute-Solvent Interaction Analyses

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