@article{scholars19841,
           title = {Evaluation of amine-based ionic liquids as potential solvents for hydrogen sulfide absorption using COSMO-RS: Computational and experimental validation},
         journal = {Chemical Engineering Research and Design},
           pages = {721--730},
          volume = {203},
            note = {cited By 0},
             doi = {10.1016/j.cherd.2024.01.054},
            year = {2024},
        abstract = {Ionic liquids (ILs) is an effective way to convert and remove hydrogen sulfide, H2S from natural gas streams. Amine-based ILs have recently been discovered due to their efficiency of removing H2S due to their excellent characteristics. However, the selection of potential amine-based ILs from a wide range combination of cations and amine-based anions are rather challenging if performed experimentally. Conductor-like Screening Model for Real Solvents (COSMO-RS) was used for the prediction of liquids thermodynamics such as activity coefficient at infinite dilution, selectivity, capacity and performance index (PI) values to evaluate the performance of each amine-based ILs and determine the most efficient ILs for H2S absorption without requiring any experimental data. A total of 42 previously unexplored ionic liquids, amine-based ILs from a combination of 7 amine cations and 6 anions were screened by COSMO-RS model. The findings from COSMO-RS prediction results revealed that ILs without aromatic rings displayed higher efficiencies compared to ILs with aromatic rings. Moreover, N,N,N{\^a}?2,N{\^a}?2-tetramethyl-1,3-propanediamine chloride, TMPDACl cation-anion combinations displayed the highest PI value of 52.55 among the screened ILs thus, predicted as the most efficient ILs for H2S absorption. The experimental results obtained validated the COSMO-RS predictions with an approximation of {\^A}{$\pm$} 4.51\% discrepancies between predicted and experimental data. Hence, it is concluded that COSMO-RS can be used for a reliable pre-experimental prediction and amine-based ILs approach has a huge potential for effective H2S absorption in industrial applications. {\^A}{\copyright} 2024 Institution of Chemical Engineers},
        keywords = {Aromatic compounds; Chlorine compounds; Desulfurization; Efficiency; Forecasting; Ionic liquids; Negative ions; Positive ions; Sulfur determination; Thermodynamics, Amine-based ionic liquid; Aromatic rings; Computational validation; Conductor-like screening model for real solvents; Desulphurization; Experimental validations; Gas streams; Hydrogen sulfide absorption; Index values; Performance indices, Hydrogen sulfide},
             url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85185728686&doi=10.1016\%2fj.cherd.2024.01.054&partnerID=40&md5=0697ea38cf0db0a0d1dadec0f57427e4},
          author = {Aminuddin, M. S. and Bustam, M. A. and Johari, K.}
}