JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2021
·
IF 2.694
Zenghui Wang,Wenyang Fan,Dongmei Xu,Shanshan He,Huiwen Huang,Jun Gao,Yinglong Wang
Clean utilization of catalytically cracked diesel is of paramount importance in the industry. The separation of polycyclic aromatic hydrocarbons (PAHs) from catalytically cracked diesel can significantly reduce the content of aromatics and increase the cetane number to improve the quality of diesel. In this work, for extracting the PAH 1-methylnaphthalene from the model fluid catalytic cracking diesel, the liquid–liquid equilibrium phase behavior for the quaternary systems (n-decane + 1-tetradecene + 1-methylnaphthalene + sulfolane/dimethyl sulfoxide) were explored at 303.15, 323.15, and 343.15 K under 0.1 MPa. The separation performance was characterized by the separation factor and distribution coefficient. The results showed that sulfolane was a suitable extractant compared to DMSO. The reliability of the measured phase equilibrium data was evaluated by the Hand and Othmer–Tobias equations. The UNIQUAC and NRTL models were applied to fit the tie-line data of the investigated mixtures with the AARD and rmsd lower than 0.01. The intermolecular interaction was explored by the σ-profile analysis to compare the separation performance of sulfolane and DMSO.
研究领域:
化学工程
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分离科学
·
石油加工
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高影响因子
FLUID PHASE EQUILIBRIA
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2025
·
IF 2.7
Junwei Cui,Abdul Mosaur Waseel,Qing Duan,Yike Gao,Chenyang Zhang,Tao Yang,Shengshan Bi
Hydrogen (H 2 ) solubility in liquid organic hydrogen carriers (LOHCs) is crucial for their widespread applications. This work investigates the solubility of H₂ x in two promising LOHCs: Acetophenone (APO) and 1-Methylnaphthalene (1-MN). Measurements were conducted using an isochoric saturation method within a temperature range of 293 to 363 K and pressures up to 5.8 MPa. The liquid densities ρ of APO and 1-MN, essential for characterizing H₂ solubility, were measured using a vibrating tube densitometer (DMA5000 M) at approximately 0.1 MPa. The experimental ρ for APO and 1-MN were compared with literature data and good agreement can be found. The Krichevsky-Kasarnovsky(K-K) equation was employed to correlate H₂ solubility x in APO and 1-MN, with deviations of mostly within 6 % and 10 %, respectively. Following, the behavior of H₂ solubility x concerning pressure along isothermal lines was analyzed. Finally, the thermodynamic parameter of dissolution of the two binary systems were studied. The enthalpy of dissolution is positive for all the systems, while the entropy of dissolution is negative. Under the same temperature, the Gibbs free energy of dissolution for the H₂ + APO system is smaller than that of the H₂ + 1-MN system.
研究领域:
化学工程
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物理化学
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高影响因子
RESEARCH ON CHEMICAL INTERMEDIATES
·
2017
·Vol. 43
·期 8
·4697-4710
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IF 1.369
Sun Hao,Huang Xin,Wang Fang,Gu Zhenggui
Selective isomerization of 1-methylnaphthalene was carried out in a fixed-bed reactor over HBEA catalysts modified by acid and tetraethoxysilane treatments, respectively. Catalysts were characterized by X-ray diffraction, NH 3 temperature-programmed desorption, N 2 physisorption, inductively coupled plasma analysis, thermogravimetric analysis and Fourier transform infrared spectrometry after adsorption of pyridine. The results demonstrated that tetraethoxysilane treatment successfully passivated external active sites of the zeolite, but had little effect on the selectivity of isomerization reaction and catalytic stability. Dealumination of HBEA zeolite by treatment with oxalic and hydrochloric acids can lead to higher surface area and pore volume. Sufficiently strong Brönsted acidic sites were found to be responsible for the isomerization activity. Furthermore, a decrease in the number of Lewis acidic sites in acid-modified zeolites were advantageous to suppress the hydride transfer and subsequent side reactions that form coke, leading to higher 2-methylnaphthalene selectivity and longer catalytic life.
研究领域:
化学工程
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催化科学
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高影响因子
FUEL
·
2024
·
IF 6.7
Zunlong Hu,Peng Hu,Xiulin Wang,Tongtong Wu,Sida Ge,Haodong Xie,Baijun Liu,Shengli Chen,Zhijie Wu
The hydrocracking catalyst is characteristic of bifunctional catalyst mainly requiring metal–acid balance, which includes metal–acid ratio and metal–acid proximity. Here, we screened and clarified the optimal metal–acid balance on 1-methylnaphthalene (1-MN) hydrocracking by adjusting metal–acid ratio (n M /n A ) via physically mixing the γ-Al 2 O 3 supported NiW samples and Beta zeolite with different acidity (denoted as NiW/AB(x) and x presents the molar ratio of SiO 2 /Al 2 O 3 for Beta zeolite). NiW/AB(60) catalyst with a n M /n A of 0.40 showed the highest BTX selectivity (14.4 %) at a 1-MN conversion of 76.6 %, suggesting an optimal site balance between the metal sulfide site and medium-strong acid sites ( ca . 1:2.5). Also, four different metal–acid proximities with centimeter, millimeter, micrometer and nanoscale distances were compared. The nanoscale proximity enabled the highest BTX selectivity (19.6 %) as compared to the microscale (14.4 %), millimeter scale (12.4 %) and centimeter scale (7.1 %) catalysts, confirming that the selectivity of BTX benefited from the fast diffusion for transporting reaction intermediates between metal and acid sites. Thus, we realized a n M /n A of 0.40 and a nanoscale site proximity for improving the reactivity and selectivity of 1-MN hydrocracking. This work not only presents an elegant showcase of achieving the synergistic effects of bifunctional catalyst, but also provides a rational approach for enhancing the catalytic performance of hydrocracking and beyond.
研究领域:
催化
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化学工程
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石油化学
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高影响因子
RAPID COMMUNICATIONS IN MASS SPECTROMETRY
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2020
·Vol. 34
·期 21
·e8899
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IF 2.2
Hanfeng Jin,Jiuzhong Yang,Aamir Farooq
Rationale Aromatic hydrocarbons play an important role in the formation and growth of polycyclic aromatic hydrocarbon (PAH) and soot particles. Measurements of their absolute photoionization cross-sections (PICSs), that benefit the quantitative investigation of mass spectrometry, are still lacking, however. Methods PICSs of some aromatic hydrocarbons were measured with tunable synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS). Nitric oxide and benzene were chosen as standard references for PICS calibration, since their photoionization cross-sections are well documented in the literature. Binary liquid mixtures of the investigated molecules and their specific solvents were used in the measurements. Results The investigated aromatics include naphthalene, phenanthrene, 1-methylnaphthalene, indene, 2-/3-/4-methylphenylacetylene, 2-methylindene, diphenylacetylene, 1-/2-ethynylnaphthalene and acenaphthylene. Photo-induced fragments from the molecules were also observed with increasing photon energy. Conclusions Based on our measurements and literature data, PICSs of most aromatic molecules have very similar values beyond their ionization energies. However, molecules that contain the phenylacetylene structure have PICSs higher than other aromatics.
研究领域:
分析化学
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质谱学
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大气化学
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环境科学
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DOI
PubMed
高影响因子
FUEL
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2025
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IF 7.5
Dandan Luo,Lan Yi,Jialing Chen,Hao Luo,Yuncai Song,Yi Huang,Xiaoqin Wu,Wen-Ying Li
The upgrading of coal-based fuels by eliminating acidic phenols and basic N-heterocyclic compounds is key to generating clean fuels, yet their simultaneous elimination is still a formidable challenge. According to this research, a tetraethylammonium chloride/oxalic acid (TEAC/OA) deep eutectic solvent (DES) realizes high simultaneous extraction efficiencies (>97 %) and a synergistic promotion: m -cresol’s extraction efficiency is increased from 90.6 % to 97.5 % by the presence of quinoline. In order to reveal the origin of this high performance, the integration between multi-scale simulations and spectroscopic analysis was conducted. The findings reveal that the high performance is caused by a complex “division-of-labor” system, where the Cl – anion anchors m -cresol while the quinoline is sequestered by the TEA + and OA. This selective capture is thermodynamically boosted, with the target molecules showing greater calculated interplay energies than the oil matrix. A near two-order-of-magnitude reduction in the diffusion parameters of the target molecules upon extraction further confirms the merit of this molecular “caging”. This research shows an effective method to purify complicated fuel oils and set up a novel principle of synergistic design for next-generation extractive separation media.
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Food Analytical Methods
·
2026
·Vol. 19
·期 1
·61
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IF 3
Huang Lei,Zhang Qiaoling,Zhao Yiwei,Ye Xilei,Chen Huaixia,Dang Xueping
In this study, the Cu 7 Mn 2 bimetallic cluster was synthesized via a solvothermal method using copper (II) chloride dihydrate (CuCl 2 ·2H 2 O) and manganese (II) chloride tetrahydrate (MnCl 2 ·4H 2 O) as the metal centers, and 1,2-cyclohexanediamine-N,N′-bis-(3-carboxylsalicylide) as the ligand. Subsequently, the Cu 7 Mn 2 bimetallic cluster fiber coating was prepared using a physical coating method and applied for the solid phase microextraction (SPME) of 7 polycyclic aromatic hydrocarbons (PAHs). The coating was characterized by Fourier transform infrared spectroscopy, scanning electron microscopy, energy dispersive X-ray spectroscopy, thermogravimetric analysis, and contact angle measurement. Based on adsorption isotherms and density functional theory (DFT) calculation, the adsorption mechanism was speculated to be hydrophobic interaction, π-π stacking, and N − H···π interaction. The coating exhibited higher extraction efficiency for 7 PAHs than the Cu cluster, Mn cluster, commercial PDMS, and PDMS/CAR fiber coatings. Under the optimized extraction conditions, an SPME-HPLC method was developed for the determination of 7 PAHs in corn oil, sesame oil, blended oil, and rapeseed oil. The linear ranges of the method were 1.0 − 1000 µg·kg –1 for naphthalene, 0.1 − 1000 µg·kg –1 for anthracene, phenanthrene, and pyrene, 3.0 − 1000 µg·kg –1 for fluorene, 0.3 − 1000 µg·kg –1 for fluoranthene, and 1.5 − 1000 µg·kg –1 for 1-methylnaphthalene ( R 2 > 0.99), respectively. The limits of detection (LODs, S/N = 3) and the limits of quantitation (LOQs, S/N = 10) were in the ranges of 0.030 − 1.0 µg·kg –1 and 0.10 − 3.0 µg·kg –1 , respectively. The precisions (RSDs) were less than 10.0% and the recoveries were in the range of 82.9 − 115.2%. These results demonstrate that the Cu 7 Mn 2 bimetallic cluster coating is an effective SPME adsorbent for separation and sensitive determination of PAHs in edible oils. Graphical
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Journal of Environmental Chemical Engineering
·
2026
·Vol. 14
·期 5
·123755
·
IF 7.5
Huiyi Ye,Zhancheng Fan,Wei Ding,Yu Chang,Dayi Deng
Coal tar dense non-aqueous phase liquids (DNAPLs), widespread legacy contaminants at former industrial sites, pose significant environmental challenges due to high viscosity and persistent polycyclic aromatic hydrocarbons (PAHs) content. Conventional cosolvent flushing is hampered by solvent volatility, flammability, and recycling difficulties. We therefore developed a closed-loop system integrating ionic liquid (IL) flushing, electrical resistance heating (ERH), and activated carbon (AC) regeneration. Batch tests showed that 60% v/v 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF 4 ]) mobilized coal tar and solubilized > 60% of total PAH (ΣPAH) within 12 h at ambient temperature. Density functional theory calculations confirmed strong π–π stacking between [BMIM]⁺ and PAHs (e.g., interaction energy (ΔE) = –45.1 kJ/mol for phenanthrene). AC rapidly adsorbed PAHs from [BMIM][BF 4 ] solution with even greater affinity (ΔE = –59.1 kJ/mol for phenanthrene), enabling efficient IL regeneration. Column studies demonstrated enhanced ΣPAH removal at elevated temperature (93.6% at 60 °C vs. 76.8% at 20 °C within 2 h); this is particularly critical for the removal of high-molecular-weight PAHs (HMW PAH), attributed to a reduction in coal tar viscosity that promotes mobilization and intra-tar diffusion. A 2D sand tank experiment demonstrated 93.2% ΣPAH removal at 80 °C within 5 h under continuous AC regeneration and ERH-enhanced circular IL flushing. This innovative IL-ERH-AC system offers a safe, sustainable, and efficient solution for recalcitrant coal tar DNAPL remediation.
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高影响因子
JOURNAL OF HAZARDOUS MATERIALS
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2026
·
IF 10.6
Ruomu Chen,Yumeng Niu,Nan Li,Jingrui Peng,Ziqian Xia,Chenyang Wang,Jiandong Jiang,Kai Chen
Nitro-polycyclic aromatic hydrocarbons (nitro-PAHs) are toxic and persistent environmental contaminants of increasing concern because of their widespread occurrence and ecological risks. Nitronaphthalene, a representative nitro-PAH, occurs as positional isomers, yet microbial degradation studies have mainly focused on 1-nitronaphthalene (1-NN), leaving the basis for biodegradation of 2-nitronaphthalene (2-NN) largely unresolved. In this study, Burkholderia pseudomultivorans M3 was isolated from river sediment in Anhui Province, China, and was found to efficiently degrade both 1-NN and 2-NN, indicating an expanded degradation range for nitronaphthalene isomers. Genome analysis identified a novel nitronaphthalene degradation gene cluster ( nnd ) that is phylogenetically related to reported nin - and nag -type gene clusters but differs functionally from both. Gene knockout and complementation experiments demonstrated that nndAc , encoding the catalytic α-subunit of a Rieske-type dioxygenase, is essential for degradation of both isomers. Heterologous expression and metabolite identification further showed that the NndAB system transforms 1-NN and 2-NN into 1,2-dihydroxynaphthalene via the corresponding nitro-dihydrodiol intermediates, with concomitant nitrite release. Site-directed mutagenesis revealed that the ability of NndAc depends on the coordinated effects of multiple active-site residues, with F200 being particularly important for 2-NN transformation. Moreover, strain M3 maintained substantial removal efficiency in synthetic wastewater containing mixed nitro-, carboxyl-, and hydroxyl-substituted naphthalene compounds, supporting its applicability in complex contaminated matrices. These findings reveal the molecular basis underlying the broadened substrate range of nitronaphthalene degradation and highlight the potential of strain M3 for remediation of wastewater containing mixed substituted naphthalene pollutants.
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PubMed
高影响因子
ENERGY & FUELS
·
2025
·
IF 5.3
Mengna Xu,Weikang Gao,Chuanlei Liu,Peng Wei,Hui Sun
Selective separation of high-value bicyclic aromatic hydrocarbons (BAHs) from complex hydrocarbon mixtures is essential for enhancing the product value and utilization efficiency of the energy industry. Although COSMO-RS facilitates high-throughput screening of ionic liquids (ILs), the absence of a robust structure–performance relationship (SPR) limits the molecular-level design for separating weakly polar, structurally similar hydrocarbons. In this work, 1-ethyl-3-methylbenzimidazolium bis(trifluoromethylsulfonyl)imide ([EMBzIM][TF2N]) was identified as a promising extractant via COSMO-RS solubility predictions. Its extraction performance was systematically evaluated using liquid–liquid equilibrium experiments with both a representative four-component model oil and real hydrocarbon samples. The results indicate that [EMBzIM][TF2N] exhibits superior performance, achieving the highest distribution coefficient (0.5051) and selectivity (204.70) for aromatics at an aromatic concentration of 10 wt %. Furthermore, it demonstrated a stable extraction efficiency and facile regeneration over five consecutive cycles. Molecular polarity index calculations, interaction energy analysis, visualization of weak intermolecular interactions, and 1H NMR characterizations were employed to elucidate the molecular-level mechanism for this performance. The van der Waals interactions, significantly enhanced by the extended π-conjugation of the benzimidazolium cation, predominantly govern the extraction of aromatics. This study establishes a rational design strategy for ILs, integrating a COSMO-RS thermodynamic prediction with chemically interpretable SPR to achieve efficient separation of BAHs from hydrocarbon streams.
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高影响因子
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
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2025
·
IF 6.2
Feng Wang,Shouhui Jiao,Xiaoqi Zhang,Ying Yang,Xiaohan Jin,He Liu,Zongxian Wang,Aijun Guo
Although highly reactive olefinic species are abundant in thermally cracked oil, previous studies have predominantly focused on the macroscopic fouling effects of aliphatic olefins during transportation/storage. In contrast, the molecular-level mechanisms by which aromatic olefins promote coking during thermal conversion remained unclear. This work systematically investigated how aromatic olefins drive molecular growth and coke formation of heavy aromatic fractions. Thermal conversion experiments with vacuum residue (VR), resins (Re), and asphaltenes (Asp) mixed with olefin model compounds revealed that aromatic olefins accelerated coking compared to aliphatic olefins, with the coking-promoting effect intensifying as the number of aromatic rings in the molecule increased. At 410°C for 60 min, the addition of 5 wt% 9-vinylanthracene to VR increased the coke yield from 1.35 wt% to 5.72 wt%, versus 1.68 wt% with the addition of 5 wt% 1-octene. Similarly, the addition of 5 wt% 9-vinylanthracene elevated the coke yields for Re and Asp systems from 0.66 wt% and 41.28 wt% to 5.13 wt% and 50.84 wt%, respectively, compared to 1.08 wt% (Re) and 43.36 wt% (Asp) observed with the addition of 1-octene. Model compound system studies demonstrated that, aromatic olefins, unlike 1-octene, could further react with primary addition products formed by their initial co-addition with conventional aromatics, leading to the formation of secondary and high-order addition products. Notably, aromatic olefins exhibited increasing reactivity in continuous co-addition reactions as the number of aromatic rings increased. This was supported by 42.2 % high-order addition products detected in the toluene/9-vinylanthracene system versus 30.1 % in the toluene/styrene system. This study elucidated that aromatic olefin promoted molecular growth through continuous co-addition reactions, ultimately triggering phase separation and coke formation. The findings provided molecular-level insights into the adverse impacts of aromatic olefins on industrial processing of thermally cracked oil.
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高影响因子
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
·
2025
·
IF 6.2
Yinfeng Xu,Houbin Guo,Hao Shi,Hua Dong
This study successfully synthesized a highly dispersible magnetic nanocatalyst (NiFe 2 O 4 @SA) based on stearic acid modification for efficient catalytic upgrading of heavy oil. Through comprehensive characterization methods including SEM, EDS, XRD, XPS, FTIR, TGA, contact angle measurements, dispersion tests, and VSM, the structure, surface properties, thermal stability, dispersion, and strong magnetic properties of the catalyst were investigated. When applied to heavy oil upgrading, this catalyst significantly reduced the viscosity of heavy oil and upgraded heavy oil. The effects of four different upgrading strategies on heavy oil viscosity reduction were evaluated: (1) direct aquathermolysis, (2) aquathermolysis with tetralin as a hydrogen donor, (3) aquathermolysis with only the NiFe 2 O 4 @SA catalyst (without adding hydrogen donor), and (4) aquathermolysis with NiFe 2 O 4 @SA as catalyst and tetralin as hydrogen donor. Comprehensive analyses of the heavy oil before and after upgrading were conducted using viscosity measurement, SARA fractionation, elemental analysis, GC-MS, ¹H NMR, and FT-IR. The results showed that program 4# significantly reduced the viscosity of heavy oil (by 76.6 %) and greatly improved its quality. More importantly, the NiFe 2 O 4 @SA catalyst demonstrated excellent reusability: after multiple cycles of use, heavy oil upgrading efficiency (viscosity reduction) remained stable; elemental analysis results of the upgraded oil after five cycles further confirmed the sustainability of its performance. Crucially, TGA analysis, contact angle measurements after prolonged high-temperature treatment, and VSM testing of the catalyst after recycling indicated that its thermal stability, surface properties, and magnetic property were well preserved, highlighting its outstanding durability. This study provides a new strategy for developing efficient, stable, and recyclable heavy oil upgrading catalysts.
研究领域:
催化化学
·
石油化学
·
材料科学
·
能源工程
·
纳米技术
·
表面化学
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高影响因子
危险品化学品经营许可证（带存储）