Preparing furfuryl alcohol from furfural using liquid-phase hydrogenation as a raw material contains a certain amount of furfuryl alcohol (FA) and furfural (FF) in the final process wastewater, which needs to be separated. This article uses FA and FF aqueous solutions as model wastewater and hydrophobic eutectic solvents (HDESs) as extractants. Nine HDESs are prepared with three terpene compounds and three fatty acids in different proportions. Liquid extraction experiments are carried out to determine the best HDESs for separating this wastewater. Furthermore, the optimal operating conditions were determined by changing the extraction temperature, the initial concentrations of FA and FF in the wastewater, and the amount of HDESs used. Simultaneously, the ability of hydrogen bond acceptors (HBA) and hydrogen bond donors (HBD) to form hydrogen bonds and the affinity or repulsion between components were predicted using quantum chemistry (QC) calculations. The microscopic mechanism of action between HDES and the wastewater model was analysed using molecular dynamics (MD) simulation to study the effect of extraction conditions on the separation effect. Ultimately, the experimental results showed that the LLE of low-concentration (0.2 %) wastewater model with Mth-Dec (2:1) at 40 °C had a high extraction efficiency for FA and FF, which were 84.81 % and 87.49 %, respectively. The experimental results correspond to the high selectivity for FA and FF (3.30 and 3.88, respectively) in the molecular modelling results, indicating that the method proposed in this paper can be used to study related separation problems.

中文翻译：

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通过分子动力学模拟和液-液萃取实验探测的基于萜类化合物的疏水性共熔溶剂分离生物质呋喃


以液相加氢为原料从糠醛制备糠醇，最终过程废水中含有一定量的糠醇（FA）和糠醛（FF），需要分离。本文使用 FA 和 FF 水溶液作为模型废水，疏水性共熔溶剂 （HDES） 作为萃取剂。用 3 种萜烯化合物和 3 种不同比例的脂肪酸制备 9 种 HDES。进行液体萃取实验以确定分离这些废水的最佳 HDES。此外，通过改变提取温度、废水中 FA 和 FF 的初始浓度以及 HDES 的使用量来确定最佳操作条件。同时，使用量子化学 （QC） 计算预测氢键受体 （HBA） 和氢键供体 （HBD） 形成氢键的能力以及组分之间的亲和力或排斥力。使用分子动力学 （MD） 模拟分析 HDES 和废水模型之间的微观作用机制，以研究提取条件对分离效果的影响。最终，实验结果表明，在 40 °C 下，Mth-Dec （2：1） 的低浓度 （0.2 %） 废水模型的 LLE 对 FA 和 FF 的提取效率较高，分别为 84.81 % 和 87.49 %。实验结果对应于分子建模结果中对 FA 和 FF 的高选择性（分别为 3.30 和 3.88），表明本文提出的方法可以用于研究相关的分离问题。