COSMO-RS模型筛选离子液体萃取分离正辛烷-噻吩  

Screening of ionic liquid using COSMO-RS model and separation of n-octane and thiophene by extraction

作　　者：范俊刚 李迎朝 孟月 李文秀 FAN Jungang;LI Yingzhao;MENG Yue;LI Wenxiu(Liaoning Province Key Laboratory of Chemical Separation Technology,Shenyang University of Chemical Technology,Shenyang 110142,China)

机构地区：[1]沈阳化工大学辽宁省化工分离技术重点实验室,辽宁沈阳110142

出　　处：《石油化工》2023年第8期1108-1115,共8页Petrochemical Technology

基　　金：国家自然科学基金资助项目(22278272);辽宁省教育厅科学研究经费项目(LJ2020003)。

摘　　要：基于COSMO-RS模型,计算和分析了26种阳离子和21种阴离子所组成的546种离子液体(IL),并研究了IL对于正辛烷(OC)-噻吩(TS)物系的萃取分离能力。通过对阴、阳离子萃取选择性及表面电荷密度进行比较,筛选出最佳萃取剂1,3-二甲基咪唑磷酸二氢盐([MMIM][H_(2)PO_(4)])。采用静电势和电荷分析、相互作用能分析、弱相互作用分析等,探讨了萃取过程物质间相互作用机理。对于以[MMIM][H_(2)PO_(4)]为萃取剂分离OC-TS物系的连续萃取流程进行了模拟。模拟结果显示,[MMIM][H_(2)PO_(4)]具有良好的萃取性,能够达到深度萃取的要求。Based on COSMO-RS model,546 ionic liquids(IL)composed of 26 cations and 21 anions were calculated and analyzed for their extraction separation ability to n-octane(OC)and thiophene(TS)mixture.Through the comparison of extraction selectivity and surface charge density of anions and cations,1,3-dimethylimidazolium dihydrogen phosphate([MMIM][H_(2)PO_(4)])was selected as the best extractant.The interaction mechanism between substances in the extraction process was discussed by means of electrostatic potential and charge analysis,interaction energy analysis and weak interaction analysis.The continuous extraction process for separating OC-TS using[MMIM][H_(2)PO_(4)]as extractant was simulated.The simulation results show that[MMIM][H_(2)PO_(4)]has good extractability and can meet the requirements of deep extraction.

关 键 词：离子液体 正辛烷 噻吩 COSMO-RS模型 模拟 

分 类 号：TQ028.4[化学工程]