Experiment and microscopic analysis for the separation of isopropanol‐water using hydrophobic deep eutectic solvents

Abstract 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.