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油酚分离过程离子液体萃取溶剂的多尺度筛选 被引量:2

Multiscale screening of ionic liquids as extractive solvents for oil-hydroxybenzene separation
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摘要 离子液体作为萃取溶剂已广泛用于油酚混合物的分离,但由于阴阳离子的可调控性,不同离子液体的性质差异较大,快速筛选得到具有应用前景的离子液体至关重要。针对间甲酚-异丙苯分离体系,采用COSMO-RS模型考察不同阴阳离子结构对离子液体分离性能的影响,并通过分子间相互作用能进行分析。在此基础上,提出一种多尺度的离子液体筛选方法,该方法包含无限稀释热力学性质计算、物性估算、相平衡关系计算和过程性能评价。该多尺度方法从分子尺度到单级平衡尺度,再到多级平衡尺度对离子液体进行逐步筛选。结果表明,1-乙基吡啶硫氰酸盐([C_(2py)][SCN])和1-乙基吡啶双氰胺盐([C_(2py)][DCA])是最终筛选得到的两种更具有油酚分离应用前景的离子液体。 Ionic liquids have been widely used as extractive solvents for the separation of oil-hydroxybenzene mixtures.However,due to the adjustability of cation and anion,the properties of different ionic liquids vary greatly.It is essential to quickly screen ionic liquids with application prospects.For the m-cresol-cumene separation system,the influences of different cation and anion structures on the separation performance of ionic liquids was investigated by COSMO-RS model,and the separation mechanism was analyzed by intermolecular interaction energy.On this basis,a multiscale ionic liquid screening method including the calculation of infinite dilution thermodynamic properties,the estimation of physical properties,the calculation of phase equilibria,and the evaluation of process performance was proposed.The multiscale method gradually screens ionic liquids from molecular scale to single-stage equilibrium scale,and then to multi-stage equilibrium scale.The results show that 1-ethyl-pyridinium thiocyanate([C_(2py)][SCN])and 1-ethyl-pyridinium dicyanamide([C_(2py)][DCA])are two ionic liquids with more application prospects for the separation of oleophenol obtained by final screening.
作者 刘潜 张香兰 李志平 栗卓琦 喻红 LIU Qian;ZHANG Xianglan;LI Zhiping;LI Zhuoqi;YU Hong(School of Chemical and Environmental Engineering,China University of Mining and Technology-Beijing,Beijing 100083,China)
出处 《化工学报》 EI CSCD 北大核心 2022年第11期5011-5024,共14页 CIESC Journal
基金 国家重点研发计划项目(2016YFB0600305) 中央高校基本科研业务费专项资金项目(2020YJSHH09)。
关键词 离子液体 COSMO-RS模型 相平衡 过程模拟 间甲酚-异丙苯 分离 ionic liquids COSMO-RS model phase equilibria process simulation m-cresol-cumene separation
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