Computational study of CO2 solubility in amino acid-based ionic liquids using COSMO-RS
نویسندگان
چکیده
Abstract. The carbon capture, use, and sequestration (CCUS) techniques are proven to be efficient at lowering the atmospheric concentration of dioxide. Notwithstanding advances in this area, there still significant restrictions dioxide (CO2) capture industry such as high capital costs, solvent evaporation losses, low absorption desorption rates. Ionic liquids (ILs) have received much interest green due benefits their distinctive properties vapor pressure capacity CO2 making them a suitable replacement for present solvents, amines. Amino acid based ILs having close similarity with alkanolamines may potentially affinity absorption. Nevertheless, available database on these is limited only focus common types amino acids. Therefore, paper aims predict different acid-based ionic cation/anion using quantum chemical calculation tools namely Conductor like Screening Model Real Solvents (COSMO-RS) TURBOMOLE. We evaluated 84 cations anions capacity, activity coefficient infinite dilution (γ∞), Henry’s constant (H). results showed that significantly enhanced solubility compared cations. However, glycinium tetrafluoroborate [Gly+][BF4] other acid-cations (γ∞) = 0.117 (H) 8.07. selection anions/cations can change ILs.
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ژورنال
عنوان ژورنال: Materials research proceedings
سال: 2023
ISSN: ['2474-3941', '2474-395X']
DOI: https://doi.org/10.21741/9781644902516-33