【摘要】 针对煤基聚α-烯烃（PAO）生产中氯化铝催化剂残留难以高效分离的技术瓶颈，开发了一系列专用低共熔溶剂（DES），并建立了系统的制备与优化方法。通过筛选氢键供体（HBD，如尿素、胆碱和甜菜碱）与氢键受体（HBA，如乳酸、乙酸和乙醇），确定了DES制备的关键参数。在HBD与HBA物质的量比为1∶1～1∶3、反应温度为50～80℃、反应时间为1.5～4 h和搅拌速度为300～800 r/min条件下，可以确保DES在25～50℃、0.1～1 MPa下对氯化铝的溶解度达20～50 g/100 g DES。基于数据库构建（含HBD-HBA化学结构、氢键参数等）、量子化学计算（密度泛函理论）及分子模拟（分子动力学），揭示DES结构-性能关联机制，并通过官能团修饰（如引入甲基、乙基和额外羧基）优化了DES性能。研究表明，优化后的DES对氯化铝的溶解度最高达45 g/100 g DES（胆碱-丁二酸体系），与PAO的分配系数最高达0.94，相比传统水洗法、蒸馏法及碱中和法，可减少90%以上有机溶剂使用量、降低30%的能耗，且无杂质离子引入，显著提升了PAO产品纯度（>99.5%）与生产经济性。研究结果填补了煤基PAO体系专用DES分离技术的空白，可为PAO行业绿色升级提供关键支撑。更多还原

【Abstract】 In response to the technical bottleneck of difficult efficient separation of residual aluminum chloride catalysts in coal based poly(a-olefin)(PAO) production, a series of specialized low melting point solvents(DES) have been developed, and a systematic preparation and optimization method has been established. The key parameters for DES preparation were determined by screening hydrogen bond donors(HBDs, such as urea, choline, and betaine) and hydrogen bond acceptors(HBAs, such as lactate, acetic acid, and ethanol). Under the conditions of a molar ratio of 1:1 to 1:3 between HBD and HBA, a reaction temperature of 50 to 80 ℃, a reaction time of 1.5 to 4 hours,and a stirring speed of 300 to 800 r/min, it can be ensured that the solubility of DES in aluminum chloride reaches 20 to 50 g/100 g DES at25 to 50 ℃ and 0.1 to 1 MPa. Based on database construction(including HBD-HBA chemical structure, hydrogen bonding parameters,etc.), quantum chemical calculations(density functional theory), and molecular simulations(molecular dynamics), the DES structure performance correlation mechanism was revealed, and the DES performance was optimized through functional group modifications(such as introducing methyl, ethyl, and additional carboxyl groups). Research has shown that the optimized DES has a solubility of up to 45 g/100 g for aluminum chloride(choline succinic acid system), and a distribution coefficient of up to 0.94 with PAO. Compared with traditional water washing, distillation, and alkali neutralization methods, it can reduce the use of organic solvents by more than 90%, reduce energy consumption by 30%, and introduce no impurity ions, significantly improving the purity(>99.5%) and production economy of PAO products. The research results fill the gap in the dedicated DES separation technology for coal based PAO systems and provide key support for the green upgrading of the PAO industry.更多还原