Computational study of CO2 solubility in amino acid-based ionic liquids using COSMO-RS
SULAFA Abdalmageed Saadaldeen Mohammed, WAN ZAIREEN NISA Yahya, MOHAMAD AZMI bustam, AMIN Abbasi, MD GOLAM Kibria
download PDFAbstract. The carbon capture, use, and sequestration (CCUS) techniques are proven to be efficient at lowering the atmospheric concentration of carbon dioxide. Notwithstanding the advances in this area, there are still significant restrictions in carbon dioxide (CO2) capture techniques in industry such as high capital costs, solvent evaporation losses, and low absorption and desorption rates. Ionic liquids (ILs) have received much interest as green solvent due to the benefits of their distinctive properties such as low vapor pressure and their capacity to capture CO2 making them a suitable replacement for present solvents, such as amines. Amino acid based ILs having close similarity with the alkanolamines may potentially have high affinity for CO2 absorption. Nevertheless, available database on these ILs is still limited and only focus on the common types of amino acids. Therefore, this paper aims to predict the CO2 absorption of different amino acid-based ionic liquids as cation/anion using quantum chemical calculation tools namely Conductor like Screening Model for Real Solvents (COSMO-RS) and TURBOMOLE. We evaluated 84 different ILs of different cations and anions based on their CO2 capacity, activity coefficient at infinite dilution (γ∞), and Henry’s constant (H). The results showed that amino acid as anions significantly enhanced the CO2 solubility compared to amino acid as cations. However, glycinium tetrafluoroborate [Gly+][BF4] showed high affinity for CO2 absorption compared to other amino acid-cations based with activity coefficient at infinite dilution (γ∞) = 0.117 and (H) = 8.07. We showed that the selection of anions/cations can significantly change the CO2 capacity in ILs.
Keywords
Ionic Liquid, Amino Acid, CO2 Solubility, COSMO-RS
Published online 5/20/2023, 10 pages
Copyright © 2023 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: SULAFA Abdalmageed Saadaldeen Mohammed, WAN ZAIREEN NISA Yahya, MOHAMAD AZMI bustam, AMIN Abbasi, MD GOLAM Kibria, Computational study of CO2 solubility in amino acid-based ionic liquids using COSMO-RS, Materials Research Proceedings, Vol. 29, pp 297-306, 2023
DOI: https://doi.org/10.21741/9781644902516-33
The article was published as article 33 of the book Sustainable Processes and Clean Energy Transition
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 license. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
References
[1] N. Noorani, A. Mehrdad, CO2 solubility in some amino acid-based ionic liquids: Measurement, correlation and DFT studies, Fluid Ph. Equilibria. 517 (2020)112591. https://doi.org/10.1016/j.fluid.2020.112591
[2] T. M. Gür, Carbon dioxide emissions, capture, storage and utilization: Review of materials, processes and technologies, Prog. Energy Combust. Sci. 89 (2022)100965. https://doi.org/10.1016/j.pecs.2021.100965
[3] Z. Tan, S. Zhang, X. Yue, F. Zhao, F. Xi, D. Yan, H. Ling, R. Zhang, F. Tang, K. You, Attapulgite as a cost-effective catalyst for low-energy consumption amine-based CO2 capture, Sep. Purif. Technol. 298 (2022)121577. https://doi.org/10.1016/j.seppur.2022.121577
[4] D. Danaci, M. Bui, C. Petit, N. Mac Dowell, En route to zero emissions for power and industry with amine-based post-combustion capture, Environ. Sci. Technol. 55 (2021) 10619-10632. https://doi.org/10.1021/acs.est.0c07261
[5] G. T. Rochelle, Amine scrubbing for CO2 capture, Science .359 (2009) 1652-1654. https://doi.org/10.1126/science.1176731
[6] S. Zheng, S. Zeng, Y. Li, L. Bai, Y. Bai, X. Zhang, X. Liang, S. Zhang, State of the art of ionic liquid‐modified adsorbents for CO2 capture and separation, AIChE Journal.68 (2022) 17500. https://doi.org/10.1002/aic.17500
[7] C. Xu, G. Yang, D. Wu, M. Yao, C. Xing, J. Zhang, H. Zhang, F. Li, Y. Feng, S. Qi, Roadmap on ionic liquid electrolytes for energy storage devices, Chem. Asian J.16 (2021) 549-562. https://doi.org/10.1002/asia.202001414
[8] I. I. Sam, S. Gayathri, G. Santhosh, J. Cyriac, S. Reshmi, Exploring the possibilities of energetic ionic liquids as non-toxic hypergolic bipropellants in liquid rocket engines, J. Mol. Liq. 350 (2021) 118217. https://doi.org/10.1016/j.molliq.2021.118217
[9] Z. Lin, Y. Su, R. Dai, G. Liu, J. Yang, W. Sheng, Y. Zhong, L. Tan, Y. Chen, Ionic liquid-induced Ostwald ripening effect for efficient and stable tin-based perovskite solar cells, ACS Appl. Mater. Interfaces. 13 (2021) 15420-15428. https://doi.org/10.1021/acsami.1c01408
[10] Y. S. Sistla, A. Khanna, CO2 absorption studies in amino acid-anion based ionic liquids, Chem. Eng. J. 273 (2015) 268-276. https://doi.org/10.1016/j.cej.2014.09.043
[11] Y. S. Sistla, A. Khanna, Carbon dioxide absorption studies using amine-functionalized ionic liquids, J. Ind. Eng. Chem. 20 (2014) 2497-2509. https://doi.org/10.1016/j.jiec.2013.10.032
[12] X. Zhu, Z. Chen, and H. Ai, Amine-functionalized ionic liquids for CO2 capture, J. Mol. Model. 26 (2020) 1-12. https://doi.org/10.1007/s00894-019-4247-5
[13] M. S. R. Shahrom, C. D. Wilfred, D. R. MacFarlane, R. Vijayraghavan, F. K. Chong, Amino acid based poly (ionic liquid) materials for CO2 capture: effect of anion, J. Mol. Liq. 276 (2019) 644-652. https://doi.org/10.1016/j.molliq.2018.12.044
[14] R. J. Hook, An investigation of some sterically hindered amines as potential carbon dioxide scrubbing compounds, Ind. Eng. Chem. Res.36 (1997) 1779-1790. https://doi.org/10.1021/ie9605589
[15] P. Kumar, J. Hogendoorn, G. Versteeg, P. Feron, Kinetics of the reaction of CO2 with aqueous potassium salt of taurine and glycine, AIChE Journal.49 (2003) 203-213. https://doi.org/10.1002/aic.690490118
[16] P. Kumar, J. Hogendoorn, P. Feron, G. Versteeg, New absorption liquids for the removal of CO2 from dilute gas streams using membrane contactors, Chem. Eng. Sci.57 (2002) 1639-1651. https://doi.org/10.1016/S0009-2509(02)00041-6
[17] A. Klamt, Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena, J. Phys. Chem. 99 (1995) 2224-2235. https://doi.org/10.1021/j100007a062
[18] A. Klamt, V. Jonas, T. Bürger, J. C. Lohrenz, Refinement and parametrization of COSMO-RS, J. Phys. Chem A.102 (1998) 5074-5085. https://doi.org/10.1021/jp980017s
[19] H. W. Khan, A. V. B. Reddy, M. M. E. Nasef, M. A. Bustam, M. Goto, M. Moniruzzaman, Screening of ionic liquids for the extraction of biologically active compounds using emulsion liquid membrane: COSMO-RS prediction and experiments, J. Mol. Liq.309 (2020) 113122. https://doi.org/10.1016/j.molliq.2020.113122
[20] E. A. Recker, M.Green, M. Soltani, D.H. Paull, G.J. McManus, J.H. Davis Jr, A.Mirjafari. Direct Air Capture of CO2 via Ionic Liquids Derived from “Waste” Amino Acids,” ACS Sustainable Chemistry Engineering, 10(2022) 11885-11890. https://doi.org/10.1021/acssuschemeng.2c02883
