Evaluation of amine-based ionic liquids as potential solvents for hydrogen sulfide absorption using COSMO-RS: Computational and experimental validation.

Ionic liquids (ILs) is an effective way to convert and remove hydrogen sulfide, H 2 S from natural gas streams. Amine-based ILs have recently been discovered due to their efficiency of removing H 2 S 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 H 2 S 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′,N′-tetramethyl-1,3-propanediamine chloride, [TMPDA][Cl] cation-anion combinations displayed the highest PI value of 52.55 among the screened ILs thus, predicted as the most efficient ILs for H 2 S absorption. The experimental results obtained validated the COSMO-RS predictions with an approximation of ± 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 H 2 S absorption in industrial applications. [Display omitted] • Successfully screened an effective amine-based ILs for H 2 S absorption using COSMO-RS approach. • The synthesized ABILs possess desirable physical properties for H 2 S absorption. • The predicted results obtained were in agreement with the experimental data. • ILs of [TMPDA][Cl] displayed the highest removal efficiency for H 2 S absorption. [ABSTRACT FROM AUTHOR]