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The present study investigated the viability of deep eutectic solvents (DESs) to extract dibenzothiophene (DBT) from model gasoline (iso-octane). Tetrabutylammonium bromide (TBAB)-based DES showed significant DBT extraction capability from the model fuel oil. Furthermore, the sigma profile confirmed that all TBAB-based DES had a significant capacity for DBT extraction from the model oil. The affinity order for the TBABbased DES is as follows: TBAB/TEG (tri-ethylene glycol) > TBAB/PA (propionic acid) > TBAB/EG (ethylene glycol). To achieve maximum DBT extraction, the influencing parameters were adjusted, and 89% DBT extraction was achieved using the optimum conditions of oil to DES volume ratio of 1:1, with a DBT concentration of 500 ppm, residence time of 30 min, an extraction temperature of 303 K, and extraction stirring speed of 200 rpm.

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Different combinations of cations (imidazolium, pyridinium, pyrrolidinium, phosphonium, and ammonium) and anions (basic anions, sulfate, phosphate, and borate) were studied based on the COSMO volume and quantum chemical parameters such as highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO) energies, HOMO–LUMO energy gap, global hardness and softness, electronegativity, electrophilicity index, and chemical potential using the density functional theory (DFT) method. Further, the sigma profile and sigma potential for the selected cations and anions were generated using a COSMO-RS model. The activity coefficient at infinite dilution was also studied for the butanol–water system to find a greater degree of nonideality. A feasible entrainer for the azeotrope breaker for a butanol–water system is proposed.

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