文献类型：期刊文献

英文题名：Exploring ionic liquids for the extraction separation of aromatic hydrocarbons from diesel via multiple interaction analyses coupled with experimental evaluation

作者：Gao, Weikang[1,2];Liu, Chuanlei[1,2];Chen, Yuxiang[1,2];Guo, Guanchu[1,2];Wang, Hao[1,2];Yang, Fengjing[1,2];Jiang, Hao[1,2];Zhao, Qiyue[1,2];Wu, Qiumin[1,2];Shen, Benxian[1,2];Sun, Hui[1,2,3]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Int Joint Res Ctr Green Energy Chem Engn, Shanghai 200237, Peoples R China;[3]Xinjiang Univ, Sch Chem Engn & Technol, Minist Key Lab Oil & Gas Fine Chem, Urumqi 830046, Peoples R China

年份：2024

卷号：368

外文期刊名：FUEL

收录：;EI(收录号：20241515878465);WOS:【SCI-EXPANDED(收录号:WOS:001222989300001)】；

基金：This work is financially supported by the National Natural Science Foundation of China (Grant 22178109 and 21878097) and the Natural Science Foundation of Shanghai (Grant 21ZR1417700) .

语种：英文

外文关键词：Ionic liquids; Extraction; Tetralin; Solvent -solute interaction; Cation generation

摘要：The separation of aromatic hydrocarbons from petroleum fractions is of great significance for both the quality upgrading of products and value-added utilization of aromatic compounds. However, the separation of polycyclic aromatic hydrocarbons (PAHs) and their derivatives from diesel remains challenging because of their lower solubility and selectivity as compared to the monocyclic aromatic compounds. In this work, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][TF2N]) was screened from 320 ionic liquid (IL) candidates through solvent capacity predication using COSMO-RS method. Liquid-liquid equilibrium experiments were carried out using a series of tetralin/n-decane mixtures with different tetralin concentrations to evaluate the extraction performance of several solvents. The results indicate that [EMIM][TF2N] has high selectivity up to 95.73 for tetralin over n-decane, which is 4.5 and 3.9 times higher than that of dimethyl sulfoxide and sulfolane. During five regeneration cycles, the [EMIM][TF2N] exhibits consistent extraction performance and nearly complete recovery. Molecular polarity index (MPI) analysis indicates that tetralin has larger dissolving affinity to solvents as compared to n-decane. Combined analyses of interaction energy, energy decomposition, and visualization of weak interaction reveal that the crucial role of weak hydrogen bond in dominating the complex solvent-solute interactions. Compared to n-decane, tetralin shows a stronger interaction with the solvents due to the existence of C-H & sdot;& sdot;& sdot;pi and hydrogen bond interactions. The great difference in interaction energy between {[EMIM]+ + tetralin} and {[EMIM]+ + n-decane}, therefore, endows [EMIM][TF2N] with high selectivity for tetralin. Given the dominant role of cation, a IL, [CN1 = C2SCCS2(CC = C)C1][TF2N] having both high selectivity and high solvent capacity was subsequently explored using the cation generation method based on the SeqVAE model. Furthermore, present study proposes a strategy for the design of ILs for separation and other specific application circumstances.