eprintid: 12489 rev_number: 2 eprint_status: archive userid: 1 dir: disk0/00/01/24/89 datestamp: 2023-11-10 03:27:02 lastmod: 2023-11-10 03:27:02 status_changed: 2023-11-10 01:48:52 type: article metadata_visibility: show creators_name: Ishak, M.A.I. creators_name: Jumbri, K. creators_name: Daud, S. creators_name: Abdul Rahman, M.B. creators_name: Abdul Wahab, R. creators_name: Yamagishi, H. creators_name: Yamamoto, Y. title: Molecular simulation on the stability and adsorption properties of choline-based ionic liquids/IRMOF-1 hybrid composite for selective H2S/CO2 capture ispublished: pub 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 note: cited By 16 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� 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�1 bar-1) and an adsorption selectivity (ASH2S/CO2 = 43.159) at 35 IL loading. © 2020 Elsevier B.V. date: 2020 publisher: Elsevier B.V. official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85085655497&doi=10.1016%2fj.jhazmat.2020.123008&partnerID=40&md5=74b1461c539d974814482467459f813e id_number: 10.1016/j.jhazmat.2020.123008 full_text_status: none publication: Journal of Hazardous Materials volume: 399 refereed: TRUE issn: 03043894 citation: 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. (2020) Molecular simulation on the stability and adsorption properties of choline-based ionic liquids/IRMOF-1 hybrid composite for selective H2S/CO2 capture. Journal of Hazardous Materials, 399. ISSN 03043894