China Resources Jiangzhong Pharmaceutical Group Co., Ltd., Nanchang 330006, China.
School of Pharmacy, Jiangxi University of Traditional Chinese Medicine, Nanchang 330004, China.
Molecules. 2022 Aug 27;27(17):5515. doi: 10.3390/molecules27175515.
In this paper, (Latin) was used to explore the mechanism of ionic liquids (ILs) in improving the extraction efficiency of essential oils. Microwave assisted ionic liquid treatment followed by a hydro-distillation (MILT-HD) process for isolating essential oil was optimized by multi-objective optimization. Under optimum operating conditions, the IL-assisted extraction method not only enhances extraction efficiency but also reduces energy demands and CO emissions. Since the hydrogen bond structure network of cellulose in the cell wall is an important reason for hindering diffusion of essential oils, the mechanism of ILs was explored by density functional theoretical (DFT) and molecular dynamics (MD) simulations. According to DFT calculations, ILs can facilitate the cleavage of cellulose chains and have strong non-covalent interactions with cellulose. Based on the MD simulations, the degree of destruction of the cellulose hydrogen bond structure was explored. According to the DFT and MD simulations, the ILs can significantly destroy cellulose structure, thereby promoting essential oil release from the plant. These results were confirmed by scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR). This work is conducive to better understand the MILT-HD process for isolating essential oil and comprehensively understand the mechanism of ILs in the extraction process.
本文采用（拉丁语）探讨离子液体（ILs）在提高精油提取效率方面的作用机制。通过多目标优化，对微波辅助离子液体处理后水蒸馏（MILT-HD）工艺提取精油进行了优化。在最佳操作条件下，IL 辅助提取方法不仅提高了提取效率，而且降低了能源需求和 CO 排放。由于细胞壁中纤维素的氢键结构网络是阻碍精油扩散的重要原因，因此通过密度泛函理论（DFT）和分子动力学（MD）模拟探讨了 ILs 的作用机制。根据 DFT 计算，ILs 可以促进纤维素链的断裂，并与纤维素具有很强的非共价相互作用。基于 MD 模拟，探讨了纤维素氢键结构的破坏程度。根据 DFT 和 MD 模拟，ILs 可以显著破坏纤维素结构，从而促进精油从植物中释放。这些结果通过扫描电子显微镜（SEM）和傅里叶变换红外光谱（FTIR）得到了证实。这项工作有助于更好地理解 MILT-HD 提取精油的过程，全面理解 ILs 在提取过程中的作用机制。
