Biobutanol is a green solvent commonly used as gasoline additive. In this study, it is proposed the separation of azeotropic mixtures of butanol and n-butyl ether (DBE) using ionic liquids (ILs). Suitable anions [AC]⁻ and [H₂PO₄]⁻ were screened by COSMO-RS, and the effect of carbon chain length on the separation effect was investigated using quantum chemical calculations. It was found that the anion was primarily responsible for the separation effect, which grew as the carbon chain grew. Molecular dynamics simulations were used to verify the separation performance of the selected ILs. The separation effect of ILs was further verified using vapor–liquid phase equilibrium (VLE) experiments. The extractive distillation process with [PrMIM][AC] as the extractant was investigated to demonstrate the feasibility of ILs for the separation of butanol and DBE. This study analyzes the whole process from microscopic mechanism of action, which provides new ideas for the separation of alcohol-ether systems.

中文翻译：

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从计算热力学到过程强化，正丁醚生产过程中的高效分离


生物丁醇是一种绿色溶剂，常用作汽油添加剂。在这项研究中，提出使用离子液体（IL）分离丁醇和正丁基醚（DBE）的共沸混合物。通过COSMO-RS筛选了合适的阴离子[AC] ⁻ 和[H ₂ PO ₄ ] ⁻ ，并分析了碳的影响使用量子化学计算研究了链长对分离效果的影响。结果发现，阴离子对分离效果起主要作用，分离效果随着碳链的增长而增强。分子动力学模拟用于验证所选离子液体的分离性能。利用气液相平衡（VLE）实验进一步验证了离子液体的分离效果。研究了以[PrMIM][AC]为萃取剂的萃取精馏过程，以证明离子液体用于分离丁醇和DBE的可行性。该研究从微观作用机理分析了整个过程，为醇醚体系的分离提供了新的思路。