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Effects of Deep Eutectic Solvents on H2SO4-catalyzed Alkylation: Combining Experiment and Molecular Dynamics Simulation
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  • Zhihong Ma,
  • Jialei Sha,
  • Weizhong Zheng,
  • Weizhen Sun,
  • Ling ZHAO
Zhihong Ma

Corresponding Author:[email protected]

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Jialei Sha
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Weizhong Zheng
East China University of Science and Technology
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Weizhen Sun
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To enhance the catalytic performance of H2SO4-catalyzed alkylation, various catalytic additives have drawn considerable attention. Herein, the effects of deep eutectic solvents additives (DESs) on catalytic performance and interfacial properties of H2SO4 alkylation were systematically investigated using experimental methods and molecular dynamics (MD) simulation. Experimental results indicate that DESs additives with the optimal concentration about 1.0 wt% can efficiently improve C8 selectivity and research octane number (RON) of alkylate. However, DESs additives contribute less to the quality of alkylate at low temperature and to the lifetime of H2SO4. MD results reveal that the phenyl molecules of DESs additives play a major role in enhancing interfacial properties of H2SO4 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 H2SO4 alkylation.
16 Aug 2021Submitted to AIChE Journal
18 Aug 2021Submission Checks Completed
18 Aug 2021Assigned to Editor
30 Aug 2021Reviewer(s) Assigned
05 Oct 2021Editorial Decision: Revise Major
26 Oct 20211st Revision Received
03 Nov 2021Submission Checks Completed
03 Nov 2021Assigned to Editor
13 Nov 2021Reviewer(s) Assigned
06 Dec 2021Editorial Decision: Accept