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Anion Effect on Gas Absorption in Imidazolium-Based Ionic Liquids

  • Jessé G. Neumann*
    Jessé G. Neumann
    Grupo de Química Teórica, Instituto de Química, Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves, 9500, 91540-180 Porto Alegre, RS, Brazil
    *Email: [email protected] (J.G.N.).
  •  and 
  • Hubert Stassen*
    Hubert Stassen
    Grupo de Química Teórica, Instituto de Química, Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves, 9500, 91540-180 Porto Alegre, RS, Brazil
    *Email: [email protected] (H.S.).
Cite this: J. Chem. Inf. Model. 2020, 60, 2, 661–666
Publication Date (Web):January 9, 2020
https://doi.org/10.1021/acs.jcim.9b00885
Copyright © 2020 American Chemical Society

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    Abstract

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    We performed classical Molecular Dynamics computer simulations to analyze solutions of the gases CO2, N2, and CH4 in four 1-n-butyl-3-methylimidazolium-based ionic liquids (1-n-butyl-3-methylimidazolium acetate, 1-n-butyl-3-methylimidazolium prolinate, 1-n-butyl-3-methylimidazolium bromide, and 1-n-butyl-3-methylimidazolium tetrafluoroborate). Typical experimental conditions (10 bar gas pressure and room temperature) have been chosen to study mixtures of the ionic liquids with the gases at a single gas molar fraction of 0.25. Structural aspects are discussed to judge the absorption capacities of the ionic liquids. We observed that CO2 coordinates preferentially within the polar domain of the ionic liquids with the bromide and tetrafluoroborate anions presenting the best performances. The other gases, N2 and CH4, remain in the less polar domains of the ionic liquids. Cluster size analysis indicates phase separation for these two gases. Considering both, the absorption tendency and gas separation capacity of the ionic liquids, the anion is desired to be small and possessing multiple coordination sites. In this aspect, the tetrafluoroborate anion accomplished the best results.

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    • Radial distribution functions, spatial distribution functions, tables of thermodynamical and structural data, and complementary simulation details. (PDF)

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