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.

中文翻译：

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低共熔溶剂对 H2SO4 催化烷基化的影响：结合实验和分子动力学模拟

为了提高H ₂ SO ₄催化烷基化的催化性能，各种催化添加剂引起了人们的广泛关注。在此，使用实验方法和分子动力学（MD）模拟系统地研究了深共晶溶剂（DES）添加剂对催化性能和H ₂ SO _{4烷基化界面性质的影响。}实验结果表明，最佳浓度约为1.0 wt%的DES可以有效提高C ₈选择性和研究烷基化物的辛烷值，特别是在低温下，但对H ₂ SO _{4寿命的贡献较小}. MD结果表明，DESs添加剂的苯基分子在增强H ₂ SO ₄烷基化的界面性质方面起主要作用，包括增加界面厚度、促进异丁烷相对溶解度和向丁烯的扩散，这可能是其更好的主要原因。烷基化物的质量。这项工作为设计用于 H ₂ SO ₄烷基化的新型 DES 提供了很好的指导。