In this study, a method for separating isopropanol from wastewater using hydrophobic deep eutectic solvents (DESs) synthesized from terpenes and capric acid was proposed. The distribution coefficient and selectivity value of isopropanol (IPA) in the solvents were determined by liquid–liquid extraction experiments, and the extraction performances of the solvents at different molar ratios and temperatures were studied. From the perspective of molecular dynamics simulations, the experimental results were verified by mechanism analysis, the contribution of hydrogen bond donors (HBDs) and hydrogen bond acceptors (HBAs) to the selective separation of isopropanol was explained. The interaction energies, radial distribution functions, normal density distribution, and mean square deviations between the atoms were used to analyze the interactions between the components of the DESs and IPA/water. It was observed that the DESs have a good extraction effect on IPA, which verifies the good application prospects of DESs in wastewater solutions containing alcohol compounds.

中文翻译：

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疏水性低共熔溶剂分离异丙醇-水的实验与微观分析

在这项研究中，提出了一种使用由萜烯和癸酸合成的疏水性低共熔溶剂（DES）从废水中分离异丙醇的方法。通过液-液萃取实验测定了异丙醇(IPA)在溶剂中的分配系数和选择性值，并研究了不同摩尔比和温度下溶剂的萃取性能。从分子动力学模拟的角度出发，通过机理分析验证了实验结果，解释了氢键供体（HBDs）和氢键受体（HBA）对异丙醇选择性分离的贡献。使用原子之间的相互作用能、径向分布函数、正态密度分布和均方差来分析 DES 和 IPA/水组分之间的相互作用。观察到DESs对IPA具有良好的萃取效果，验证了DESs在含有醇类化合物的废水溶液中良好的应用前景。