201. Molecular simulation on the stability and adsorption properties of choline-based ionic liquids/IRMOF-1 hybrid composite for selective H2S/CO2 capture.
- Author
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Ishak, Mohd Adil Iman, Jumbri, Khairulazhar, Daud, Shaari, Abdul Rahman, Mohd Basyaruddin, Abdul Wahab, Roswanira, Yamagishi, Hiroshi, and Yamamoto, Yohei
- Subjects
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ADSORPTION (Chemistry) , *CARBON dioxide adsorption , *SQUARE root , *METAL-organic frameworks , *ION pairs , *CHOLINE chloride , *MOLECULAR dynamics , *IONIC liquids - Abstract
• Compatibility and adsorption of IL/IRMOF-1 was predicted using simulation. • IL/IRMOF-1 shows an improved resistance to water compared to pristine IRMOF-1. • Adsorption of H 2 S and CO 2 was highly dependent on the IL loadings. • The hybrid composite was more selective in capturing H 2 S than CO 2. The compatibility and performance of an Isoreticular Metal-Organic Frameworks (IRMOF-1) impregnated with choline-based ionic liquids (ILs) for selective adsorption of H 2 S/CO 2 , were studied by molecular dynamics (MD) simulation. Cholinium alanate ([Chl][Ala]) 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 (W IL/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 H 2 S and CO 2 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 H 2 S, as shown by the uppermost values of adsorption (A H 2 S = 17.954 mol L−1 bar-1) and an adsorption selectivity (A S H 2 S / C O 2 = 43.159) at 35 IL loading. [ABSTRACT FROM AUTHOR]
- Published
- 2020
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