Efficient extraction of essential oil compounds from agarwood using low eutectic solvents assisted by molecular simulation

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-26 DOI:10.1016/j.molliq.2025.127680

Xuehui Zhang , Qing Sun , Yuan Chen , Yanju Lu , Lu Li

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Abstract

The characteristics of natural aromatic compounds have promoted the research of efficient extraction methods. In this study, quantum chemical (QC) calculation, molecular dynamics (MD) simulation and experimental verification were combined to solve the problems of low extraction rate and solvent pollution of agarwood essential oil, and the screening and extraction mechanism of green extractants were systematically analyzed. Based on the mechanism of ethanol extraction of the main components of agarwood essential oil, through QC calculation, extraction experiments and Fourier transform infrared spectroscopy (FT-IR), it was found that choline chloride:ethylene glycol (ChCl:EG) at 1: 4, T = 40 °C, under the condition of 8 h, the extraction rate reached 24.2 %, which was 226 % higher than that of traditional ethanol solvent, and maintained good stability in five reuse cycles. In addition, the extraction mechanism of the process was clarified. The hydroxyl group in ChCl:EG forms additional interaction sites with the oxygen atoms on the ring structure of the target compound, which enhances the hydrogen bond and van der Waals force, and significantly improves the selective dissolution of the target compound. The effects of different ChCl:EG ratios and temperatures on the extraction efficiency were evaluated by MD simulation. The results show that the effect of temperature on the interaction of the system is greater than that of the proportion, and ethylene glycol in Deep Eutectic Solvents (DES) plays a major role. This research provides new insights into the use of DES for green extraction of natural products and establishes a theoretical and experimental basis for future industrial applications.

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分子模拟辅助低共晶溶剂萃取沉香精油化合物的研究

天然芳香族化合物的特性促进了高效提取方法的研究。本研究采用量子化学（QC）计算、分子动力学（MD）模拟和实验验证相结合的方法，解决沉香精油提取率低、溶剂污染等问题，系统分析了绿色萃取剂的筛选和提取机理。基于乙醇提取沉香精油主要成分的机理，通过QC计算、提取实验和傅里叶变换红外光谱（FT-IR），发现氯化胆碱：乙二醇（ChCl:EG）在1:4、T = 40℃、8 h的条件下，提取率达到24.2%，比传统乙醇溶剂的提取率提高226%，并在5次重复使用循环中保持良好的稳定性。此外，还阐明了该工艺的萃取机理。ChCl:EG中的羟基与目标化合物环结构上的氧原子形成额外的相互作用位点，增强了氢键和范德华力，显著提高了目标化合物的选择性溶解。通过MD模拟评价了不同ChCl:EG比和温度对萃取效率的影响。结果表明，温度对体系相互作用的影响大于比例的影响，其中深共晶溶剂（DES）中的乙二醇起主要作用。本研究为DES在天然产物绿色提取中的应用提供了新的见解，为未来的工业应用奠定了理论和实验基础。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.