【摘要】 采用Gaussian和Gaussian View软件建立萃取剂分子与苯-甲醇的分子构型，并基于SMD溶剂化模型和B3LYP/6-31+G(d, p)基组进行几何构型优化和分子间相互作用能分析，然后运用Multiwfn程序进行原子拓扑分析(AIM),结果表明离子液体[HMIM][OAC]的氢键作用最强。最后使用Aspen Plus软件对其萃取精馏性能进行了模拟，通过汽液相平衡曲线验证萃取剂在分离苯-甲醇体系的性能，汽液相平衡分析结果显示萃取效果：离子液体>乙二醇≈丙三醇>1,4-丁二醇，这与分子模拟结果相同，验证了分子模拟的准确性。更多还原

【Abstract】 In this paper, Gaussian and Gaussian View software were used to establish the molecular configuration of extractant molecule and benzene methanol, and based on the SMD solvation model and B3LYP/6-31+G(d, p) basis set, geometric configuration optimization and interaction energy analysis between molecules were carried out, and then atomic topology analysis(AIM) was carried out using Multiwfn program.The results showed that ionic liquids [HMIM][OAC] had the strongest hydrogen bonding effect.Finally, we used Aspen Plus software to simulate the performance of its extractive distillation, and verified the performance of the extractant in separating benzene methanol system through the vapor liquid phase equilibrium curve.The vapor liquid phase equilibrium analysis results showed that the extraction effect: ionic liquid>ethylene glycol≈ glycerol>1,4-butanediol, which is the same as the molecular simulation results, which verified the accuracy of the molecular simulation.更多还原