The interfacial properties between the hydrocarbon phase including isobutane and 2-butene and the catalyst phase including H₂SO₄ or ionic liquids (ILs) with various alkyl chain length on their imidazolium cations have been investigated using molecular dynamics (MD) simulations. Compared to H₂SO₄, ILs can obviously improve the interfacial width, solubility and diffusion of reactants at the interface. The ILs with longer chains on cations exhibit a significant density enrichment of alkyl chains at the interface and tend to orient themselves with alkyl chains perpendicular to the interface and protruding into the reactant phase, which is in good agreement with the van der Waals energy between the reactants and cations of the ILs. The ILs with longer chains can improve the interfacial width and facilitate the dissolution of isobutane in catalyst phase, and thus exhibit a better catalytic performance, which agrees well with alkylation experiments in this work. © 2017 American Institute of Chemical Engineers AIChE J, 2017

中文翻译：

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了解硫酸或离子液体催化的异丁烷烷基化与C4烯烃的界面行为

使用分子动力学（MD）模拟研究了包括异丁烷和2-丁烯的烃相与包括H ₂ SO ₄或咪唑鎓阳离子上具有各种烷基链长的离子液体（ILs）的催化剂相之间的界面性质。与H ₂ SO ₄相比ILs可以明显改善界面处反应物的界面宽度，溶解度和扩散。在阳离子上具有较长链的ILs在界面处表现出显着的烷基链密度富集，并且倾向于使其自身与垂直于界面并突出到反应物相中的烷基链取向，这与两分子之间的范德华力非常一致IL的反应物和阳离子。具有较长链的IL可以改善界面宽度并促进异丁烷在催化剂相中的溶解，因此表现出更好的催化性能，这与这项工作中的烷基化实验非常吻合。©2017美国化学工程师学会AIChE J，2017