Effects of deep eutectic solvents on H2SO4-catalyzed alkylation: Combining experiment and molecular dynamics simulation

To enhance the catalytic performance of H 2 SO 4 -catalyzed alkylation, various catalytic additives have drawn considerable attentions. Herein, the effects of deep eutectic solvent (DES) additives on catalytic performance and the interfacial properties of H 2 SO 4 alkylation were systematically investigated using experimental methods and molecular dynamics (MD) simulation. Experimental results indicate that DESs with the optimal concentration about 1.0 wt% can efficiently improve C 8 selectivity and research octane number of alkylate, especially at low temperature, but contribute less to the lifetime of H 2 SO 4 . MD results reveal that the phenyl molecules of DESs additives play a major role in enhancing interfacial properties of H 2 SO 4 alkylation, including enlargement of interfacial thickness, promotion of isobutane relative solubility and diffusion to butene, which is probably the main reason for the better quality of alkylate. This work gives a good guideline for the design of novel DESs for H 2 SO 4 alkylation.