Molecular simulation on the stability and adsorption properties of choline-based ionic liquids/IRMOF-1 hybrid...

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 ([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 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 ( [Formula: see text] = 17.954 mol L^-1 bar^-1) and an adsorption selectivity ( [Formula: see text] = 43.159) at 35 IL loading.