Efficient capture of benzene and its homologues volatile organic compounds with protic [MIM][NTF2] and aprotic [EMIM][NTF2] ionic liquids: Experimental and computational thermodynamics

Using new green solvents to effectively capture volatile organic compounds (VOCs) is considered as an attractive green sustainable chemical development route. In this work, benzene, toluene, ethylbenzene and p-xylene (BTEX) were selected as typical aromatic VOCs. The gas absorption performance of proton [MIM][NTF2] and aprotic [EMIM][NTF2] ionic liquids (ILs) for BTEX were studied by computational thermodynamics combined with gas absorption experiments. Absorption experiments of BTEX and regeneration experiments of ILs were carried out at different temperatures, and ILs had good stability. The interaction type and intensity were determined by Interaction Region Indicator (IRI) analysis of IL-BTEX blend systems. The C-H···π and π-π interaction between imidazole ring and BTEX were the direct reason why ILs can efficiently absorb BTEX. Molecular dynamics simulations were performed to explore the diffusion behavior of gas in ILs. The increase of methyl group increases the interaction strength of the system, and the fractional free volume of IL-BTEX blend systems decreases gradually, which limits the diffusion of BTEX. Non-bond interaction analysis shows that van der Waals interaction was the main driving force of BTEX absorption in ILs. •Protic [MIM][NTF2] and aprotic [EMIM][NTF2] ILs were proposed to enhance the capture of BTEX.•PIL and AIL still maintained good absorption effect after 5 adsorption-desorption cycles.•The C-H···π and π-π interaction is the main interaction between ILs and BTEX.•The diffusion behavior of gas in ILs was revealed by MD simulations and FFV theory.•van der Waals interaction is the main driving force of BTEX absorption in ILs.