Study on the Mechanism of Ionic Liquids Improving the Extraction Efficiency of Essential Oil Based on Experimental Optimization and Density Functional Theory: The Fennel (Foeniculi fructus) Essential Oil Case

Molecules

卷:26

Guolin Shi¹  Longfei Lin¹  Yuling Liu¹  Gongsen Chen¹  Anhui Yang¹  Yingying Zhou¹  Yanqiu Wu¹  Hui Li¹ 

[1] Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing 100700, China;

关键词: essential oil;    ionic liquids;    multivariate analysis;    multi-objective optimization;    density functional theory;   

DOI  :  10.3390/molecules26113169

来源: DOAJ

【 摘 要 】

In this work, microwave-assisted ionic liquids treatment, followed by hydro-distillation (MILT-HD), as an efficient extraction technology, was used to extract essential oil. The purpose for this was to use multivariate analysis (MVA) models to investigate the effects of potential critical process parameters on the extraction efficiency of essential oil, and explore the mechanism of ionic liquids (ILs). According to the design of experiment (DoE), under optimal process conditions, the extraction efficiency of essential oil was dramatically enhanced, and had low energy demands. Since little is known regarding those mechanisms, according to the non-covalent interaction analysis, the underlying mechanism for ILs improving extraction efficiency was explored based on the density functional theory (DFT). The results showed that ILs could form intense non-covalent bond interaction with cellulose. It helped destroy the network hydrogen bond structure of cellulose in plant cells and caused the essential oils in the cells to be more easily exposed to the extraction solution, thereby accelerating extraction efficiency. Based on this work, it is conducive to understand the MILT-HD process better and gain knowledge of the mechanism of ILs.

【 授权许可】

Unknown