Complex ternary supramolecular systems constituted by citral, surfactants, and cyclodextrins were constructed in this paper. The composite emulsifier formed by Tween-80 and hydroxypropyl-β-cyclodextrin showed the best synergistic encapsulation effect. The emulsion has the mean particle diameter of 12 nm, a polydispersity index of 0.120 and the maximum entrapment efficiency of 87.25%. The formation of the inclusion was confirmed by Fourier transform infrared spectroscopy and thermogravimetric analysis. The amorphous morphology of the inclusion was indicated by X-ray diffraction and scanning electron microscopy. Finally, the formation mechanism of the inclusion was explored by means of molecular simulation. The ternary system was the combination of the long-chain Tween-80 with cyclodextrins to form a supramolecular system followed by binding with citral through the H-bond. The main driving force was the van der Waals force. The binding free energy was ΔG_bind = −19.15 ± 3.25 kcal/mol, which confirmed that the reaction was a spontaneous process.

中文翻译：

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基于自组装复合表面活性剂的柠檬醛微乳液三元体系的协同效应

本文构建了由柠檬醛、表面活性剂和环糊精组成的复杂三元超分子体系。 Tween-80与羟丙基-β-环糊精形成的复合乳化剂表现出最佳的协同包封效果。该乳液的平均粒径为12 nm，多分散指数为0.120，最大包封率为87.25%。通过傅里叶变换红外光谱和热重分析证实了夹杂物的形成。 X射线衍射和扫描电子显微镜表明了夹杂物的无定形形态。最后，通过分子模拟的方法探讨了夹杂物的形成机制。三元体系是长链Tween-80与环糊精结合形成超分子体系，然后通过氢键与柠檬醛结合。主要驱动力是范德华力。结合自由能为ΔG bond ₌ -19.15 ± 3.25 kcal/mol，这证​​实该反应是自发过程。