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Computational approaches have evolved as efficient alternatives to understand the adverse effects of nanoparticles on human health and the environment.

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The selective recovery of hydrofluorocarbons (HFCs) and hydrofluoroolefins (HFOs) from end-of-life equipment is regarded as an efficient and sustainable way for their reclamation, thereby reducing the production and emission of HFCs with high global warming potential. A R454C blend constituted of difluoromethane (R-32) and 2,3,3,3-tetrafluoropropene (R-1234yf) is a nontoxic and mildly flammable refrigerant ideally suitable for hermetically sealed refrigeration systems. This work presents a hierarchical screening of ionic liquids (ILs) for R-32 and R-1234yf recovery from R454C. First, 1093 HFC/HFO-in-IL solubility data (543 for R-32 and 550 for R-1234yf) are collected from the literature to evaluate the reliability of the COSMO-RS model for this system. Then, the solubility of R-32 and R-1234yf in 2224 ILs composed of 59 cations and 38 anions is predicted by COSMO-RS; following that, the IL structural effects on gas solubility are analyzed according to σ-profiles and excess energies. Subsequently, combining the thermodynamic performance and the melting point constraint, the top six ILs among the involved ILs are identified. Based on the retained ILs, a continuous absorption is simulated and evaluated in Aspen Plus, demonstrating that ILs n-(3sulfopropyl)pyridinium thiocyanate and n-(3-sulfopropyl)pyridinium hydrogensulfate are promising absorbents from the process point of view.