Screening of ionic liquids for extraction of polycyclic aromatic hydrocarbons from high-temperature coal tar pitch based on COSMO-SAC model

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-03-10 DOI:10.1016/j.molliq.2025.127325

Yuan Li, Nuerbiya Yalikun, Biao Liu, Qiang Wang, Yingshuang Zhang, Shenglong Yu, Hongzhou Gong

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Abstract

In this work, polycyclic aromatic hydrocarbons (PAHs) in high-temperature coal tar pitch (HCTP) were extracted using ionic liquids (ILs). The COSMO-SAC model was used to calculate the infinite dilution activity coefficient and to select the suitable ILs for extractants. The representative phenanthrene, fluoranthene, pyrene and benzo[a]pyrene among the 16 PAHs under the priority regulation of the U.S. EPA were selected as the research objects, and σ-profile database containing 35 IL anions and 44 IL cations is established. The result showed that the solubility properties of ILs consisting of [Cl]⁻ were obviously better than other anions. The 1,3-dimethylimidazolium chloride ([MMIM]Cl), N-ethylpyridinium chloride ([EPY]Cl) and N-propyl-N-methylpyrrolidinium chloride ([C₃MPYR]Cl) were selected for extraction of PAHs due to the best efficiency. In addition, the predicted results were verified with experiments, and optimise the process conditions of ILs extraction of PAHs from HCTP. The experimental results showed the reliability of COSMO-SAC screening. The optimum extraction process conditions were the experimental temperature of 333.15 K, stirring time of 30 min, and HCTP/ILs mass ratio of 1:20. Under these conditions, the total concentration of 16 PAHs in the HCTP is 97.223 mg/g, compared to toluene extraction, there was an increase of 2.43 %. Independent gradient model based on Hirshfeld partition was used to revealed the interactions between [MMIM]Cl and PAHs. These results can improve the high value-added utilization of HCTP, at the same time, provide a theoretical basis for separation of important chemical raw materials such as PAHs from CTP, then realize the conversion and utilization of harmful substances in HCTP.

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.