Separation of polycyclic aromatic hydrocarbons by solvent screening assisted extractive distillation from FCC diesel

doi:10.1016/j.cjche.2025.09.001

摘要/Abstract

摘要： The oversupply of diesel in China necessitates efficient separation of polycyclic aromatic hydrocarbons from fluidized catalytic cracking diesel for value-added utilization. However, purification is hindered by alkane and monocyclic aromatic interference. In this work, we propose a solvent-screening strategy for extractive distillation based on molecular polarity and interaction energy analysis. Quantum chemical calculations identified ethylene glycol (aromatic solubility) and N,N-dimethylformamide (alkane selectivity) as optimal solvents, with weak hydrogen bonds (e.g., O-H…π, C-H…π) governing aromatic interactions. Two process designs were developed: (1) solvent extraction followed by primary extractive distillation (purity >95.0% (mass)) and (2) direct two-stage extractive distillation (purity >92.0% (mass)). This work provides a flexible framework for polycyclic aromatic hydrocarbon separation tailored to market demands while elucidating solvent-solute interactions at the molecular level.

关键词: Polycyclic aromatic hydrocarbons, Extractive distillation, Solvent screening, Quantum chemical calculation

Abstract: The oversupply of diesel in China necessitates efficient separation of polycyclic aromatic hydrocarbons from fluidized catalytic cracking diesel for value-added utilization. However, purification is hindered by alkane and monocyclic aromatic interference. In this work, we propose a solvent-screening strategy for extractive distillation based on molecular polarity and interaction energy analysis. Quantum chemical calculations identified ethylene glycol (aromatic solubility) and N,N-dimethylformamide (alkane selectivity) as optimal solvents, with weak hydrogen bonds (e.g., O-H…π, C-H…π) governing aromatic interactions. Two process designs were developed: (1) solvent extraction followed by primary extractive distillation (purity >95.0% (mass)) and (2) direct two-stage extractive distillation (purity >92.0% (mass)). This work provides a flexible framework for polycyclic aromatic hydrocarbon separation tailored to market demands while elucidating solvent-solute interactions at the molecular level.

Key words: Polycyclic aromatic hydrocarbons, Extractive distillation, Solvent screening, Quantum chemical calculation

Jun Li, Wanting Yu, Jinsen Gao. Separation of polycyclic aromatic hydrocarbons by solvent screening assisted extractive distillation from FCC diesel[J]. 中国化学工程学报, 2025, 87(11): 89-102.

Jun Li, Wanting Yu, Jinsen Gao. Separation of polycyclic aromatic hydrocarbons by solvent screening assisted extractive distillation from FCC diesel[J]. Chinese Journal of Chemical Engineering, 2025, 87(11): 89-102.

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