文献类型：期刊文献

英文题名：Molecular-level insights into extractant selection for aromatic–saturate separation in FCC slurry oil

作者：Zhou, Nuo-Xin[1]; Wang, Fu-Tian[1]; Huang, Zi-Bin[1]; Yang, Jing-Yi[1]; Wang, Li-Tao[2]; Yuan, Pei-Qing[1]

机构：[1] State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China; [2] Petrochina Petrochemical Research Institute, Beijing, 102249, China

年份：2025

卷号：435

外文期刊名：Journal of Molecular Liquids

收录：EI(收录号：20252818742125)

语种：英文

外文关键词：Aromatic hydrocarbons - Benchmarking - Catalyst activity - Computation theory - Cost effectiveness - Decomposition - Extraction - Mineral oils - Reaction kinetics - Screening

摘要：Efficient separation of aromatic hydrocarbons from fluid catalytic cracking slurry oil (SLO) is critical for upgrading low-value residues and enhancing resource utilization. This study establishes a combined computational–experimental framework to systematically screen extractants based on molecular-level interaction mechanisms. Phenanthrene (PHE) and perhydrophenanthrene (PHP) were selected as model compounds representing aromatic and saturated fractions of Karamay SLO, respectively. Infinite dilution activity coefficient calculations identified N, N-dimethylformamide (DMF) as a promising extractant, exhibiting a high predicted distribution coefficient for PHE (1.88 at 50 °C). Symmetry-adapted orbital-based energy decomposition analysis further revealed strong π–dipole interactions between DMF and PHE, with the largest differential interaction energy (～16 kJ/mol) among all solvents evaluated. These predictions were validated experimentally via single-stage extraction tests, where DMF achieved superior performance relative to the benchmark solvent furfural—delivering a higher extract phase yield (45.0 wt%) and greater aromatic enrichment (62.9 wt% vs. 55.5 wt%). The results underscore the effectiveness of theory-guided screening for identifying high-performing and cost-effective extractants for complex hydrocarbon separations. ? 2025 Elsevier B.V.