@article{scholars12489,
            year = {2020},
         journal = {Journal of Hazardous Materials},
       publisher = {Elsevier B.V.},
            note = {cited By 16},
           title = {Molecular simulation on the stability and adsorption properties of choline-based ionic liquids/IRMOF-1 hybrid composite for selective H2S/CO2 capture},
          volume = {399},
             doi = {10.1016/j.jhazmat.2020.123008},
            issn = {03043894},
        keywords = {Carboxylation; Ionic liquids; Metal-Organic Frameworks; Molecular dynamics; Organometallics, Adsorption properties; Adsorption selectivity; Choline-based ionic liquids; Isoreticular metal-organic frameworks; Molecular dynamics simulations; Molecular simulations; Preferential adsorption; Root mean square displacement, Adsorption, carbon dioxide; carboxylic acid; choline; hydrogen sulfide; ionic liquid; metal organic framework, adsorption; carbon dioxide; carbon sequestration; composite; ionic liquid; molecular analysis; performance assessment; simulation, adsorption; aqueous solution; Article; bulk density; controlled study; density functional theory; enthalpy; entropy; hydrogen bond; hydrophobicity; molecular dynamics; molecular interaction; molecular stability; oil industry; physical chemistry; porosity; surface area},
          author = {Ishak, M. A. I. and Jumbri, K. and Daud, S. and Abdul Rahman, M. B. and Abdul Wahab, R. and Yamagishi, H. and Yamamoto, Y.},
        abstract = {The compatibility and performance of an Isoreticular Metal-Organic Frameworks (IRMOF-1) impregnated with choline-based ionic liquids (ILs) for selective adsorption of H2S/CO2, were studied by molecular dynamics (MD) simulation. Cholinium alanate (ChlAla) was nominated as the suitable IL for impregnation into IRMOF-1, consistent with the low RMSD values (0.546 nm, 0.670 nm, 0.776 nm) at three IL/IRMOF-1 w/w ratios (WIL/IRMOF-1 = 0.4, 0.8, and 1.2). The Chl+ and Ala{\^a}?? ion pair was located preferentially around the carboxylate group within the IRMOF-1 framework, with the latter interacting strongly with the host than the Chl+. Results of radius of gyration (Rg) and root mean square displacement (RMSD) revealed that a ratio of 0.4 w/w of IL/IRMOF-1 (Rg = 1.405 nm; RMSD = 0.546 nm) gave the best conformation to afford an exceptionally stable IL/IRMOF-1 composite. It was discovered that the IL/IRMOF-1 composite was more effective in capturing H2S and CO2 compared to pristine IRMOF-1. The gases adsorbed in higher quantities in the IL/IRMOF-1 composite phase compared to the bulk phase, with a preferential adsorption for H2S, as shown by the uppermost values of adsorption (AH2S = 17.954 mol L{\^a}??1 bar-1) and an adsorption selectivity (ASH2S/CO2 = 43.159) at 35 IL loading. {\^A}{\copyright} 2020 Elsevier B.V.},
             url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85085655497&doi=10.1016\%2fj.jhazmat.2020.123008&partnerID=40&md5=74b1461c539d974814482467459f813e}
}