H 2 SO 4 ‐catalyzed isobutane alkylation under low temperatures promoted by long‐alkyl‐chain surfactant additives

et al. 2021

Preprint

Self Cite

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.

Section: Introductionmentioning

confidence: 88%

Section: Simulation Detailsmentioning

confidence: 99%

Section: Interfacial Thicknessmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Effects of Deep Eutectic Solvents on H2SO4-catalyzed Alkylation: Combining Experiment and Molecular Dynamics Simulation

Ma¹,

Sha²,

et al. 2021

Preprint

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

Sha

et al. 2022

AIChE Journal

Self Cite

To enhance the catalytic performance of H2SO4‐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 H2SO4 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 C8 selectivity and research octane number of alkylate, especially at low temperature, but contribute less 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.

Target high‐efficiency ionic liquids to promote H₂SO₄‐catalyzed C4 alkylation by machine learning

Sun

et al. 2022

AIChE Journal

Self Cite

To predict and rationally design high-efficiency ionic liquids (ILs) additives for H 2 SO 4catalyzed alkylation, the quantitative structure-activity relationship between 11,000 ILs and interfacial properties of H 2 SO 4 alkylation was established by combination of molecular dynamics simulation, semi-empirical density function theory, and machine learning. The results indicate that ILs additives with longer alkyl chain can significantly broaden interfacial thickness and decrease interfacial tension, in which the cation-and anion-based descriptors play a synergistic prominent role. Based on the intensified interfacial properties, series of novel ILs additives with different alkyl chain length in both cations and anions are prepared, which present the ability to efficiently promote catalytic performance of H 2 SO 4 at trace addition amount and increase research octane number (RON) of alkylate up to 98.08 from 95.87 in pure H 2 SO 4 system. This work provides a strategy for prediction and rational design of high-efficiency additives to enhance the liquid-liquid interfacial properties.