JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2015
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IF 2.037
Fang Zhang,Yaocun Tang,Long Wang,Li Xu,Guoji Liu
The solubility of 2-methylnaphthalene in different organic solvents was experimentally studied by the equilibrium method at temperatures from (278.15 to 303.15) K under atmospheric pressure. The solubility of 2-methylnaphthalene in all solvents increased with the increasing temperature. The solubility data were correlated with four thermodynamic models including the van’t Hoff equation, modified Apelblat equation, λh equation, and Wilson model. It was found that the calculated solubility with modified Apelblat equation provided a good agreement with the experimental values for the solubility behavior of 2-methylnaphthalene. The thermodynamic properties of the standard dissolution enthalpy, standard entropy, and the standard mole Gibbs free energy were evaluated based on the van’t Hoff analysis. The values of enthalpy of dissolution are positive, which indicate that the dissolution process of 2-methylnaphthalene in different organic solvents is endothermic.
研究领域:
化学
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物理化学
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DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2024
·
IF 5.3
Wen-bo Zhao,Wen-shuo Zhang,Jun Shen,Yu-gao Wang,Yan-xia Niu
The high-temperature coal tar wash oil contains two valuable components, namely, quinoline and 2-methylnaphthalene. These two components are challenging to separate during the deep processing. To address this issue, the COSMO-RS (Conductor-like Screening Mode for Real Solvent) model was utilized to identify them as a potential deep eutectic solvents (DESs) extractant. Based on the calculated infinite dilution activity coefficient, the performance indexes of DESs , including selectivity, solubility, and performance index were determined and utilized to identify high-performance extractants for the quinoline/2-methylnaphthalene system. Finally five DESs were selected based on these indexes, they are DES1 formed by Choline chloride: propionic acid with the molar ratio of 1:1, similarly, DES2 is Choline chloride:oxalic acid of 1:1, DES3 Tetraethylammonium chloride:propionic acid of 1:1, DES4 Tetraethylammonium bromide:itaconic acid of 1:2 and DES5 Tetraethylammonium bromide:propionic acid of 1:2. The liquid–liquid phase equilibrium experiments of the aforementioned five DESs at different temperatures (30 ℃, 40 ℃, and 50 ℃) under atmospheric pressure were conducted. The results showed that five kinds of DESs had good extraction effect on quinoline. The DESs formed by choline chloride and anhydrous oxalic acid had the best extraction effect. The quantum chemical single-molecule optimization of different HBDs and HBAs in DESs, intermolecular interaction energy analysis and independent gradient modeling shows that it is mainly induced by the formation of shared electron pairs by providing empty orbitals from DESs and lone pair of electrons from the quinoline molecule, and the main force is the weak hydrogen bonding force.
研究领域:
化学工程
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材料科学
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高影响因子
Molecular Catalysis
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2020
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IF 3.687
Yi Yu,Fanfan Li,Zhouxuan Zang,Li Xu,Guoji Liu
Catalytic oxidation of 2-methylnaphthalene to 2-methyl-1,4-naphthoquinone (vitamin K 3 ) is a significant pathway to produce vitamin groups K. High pollution and low-productivity of the traditional method require a greener catalyst and process. In this work, Al/Ti-SBA-15 with different n Si /n Al and n Si /n Ti ratios were hydrothermally prepared in mild acidic condition and tested in partial oxidation of 2-methylnaphthalene. Commercial zeolites NaY, β and ZSM-5 were applied to investigate the influence of mass transfer resistance and acidity on catalytic performance. Catalysts were characterized by XRD, N 2 adsorption-desorption, TEM, NH 3 -TPD, FTIR and Py -FTIR. We have found that the 2-methylnaphthalene conversion and vitamin K 3 selectivity depend strongly on the mesoporous structure as well as Brönsted acid concentration and strength. Irregular micropores and strong acidity will accelerate the cleavage of C = C in aromatic rings, leading to the production of phthalic anhydride. DFT calculation reveals that incorporation of aluminum in SBA-15 can reduce the energy gap, facilitating the electron transfer. And as a consequence of the substitution of Al in tetrahedral positions in SBA-15, Al-SBA-15 (10) gives the best result with 72% yield to vitamin K 3 . This catalyst markedly reduces the activation energy due to the modified activated center. Repeated experiments recommend that Al-SBA-15 is a steady and high-efficiency catalyst for the production of vitamin K 3 .
研究领域:
化学工程
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材料科学
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生物化学
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高影响因子
CATALYSIS COMMUNICATIONS
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2018
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IF 3.463
Xiaoqiang Gao,Fang Zhang,Yi Yu,Yonghui Dou,Li Xu,Guoji Liu
Mo-modified V 2 O 5 /TiO 2 catalysts were prepared by wetness impregnation method and investigated for the selective oxidation of 2-methylnaphthalene to 2-naphthaldehyde. The catalysts were characterized by XRD, BET, XPS, and Raman to investigate the promotional effect of Mo on catalyst structure, surface property, and catalytic performance. The introduction of molybdenum decreases the amount of KVO 3 phase and enhances the dispersion of the vanadium phase. XPS and Raman results indicate that Mo prevents Sn and K to interact with V species and bonds with Ti or V through bridge oxygen. V1Mo1 sample demonstrates a remarkable improvement in conversion and selectivity compared with others.
研究领域:
催化化学
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材料科学
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DOI
高影响因子
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
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2021
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IF 3.764
Yi Yu,Fanfan Li,Xinghao Han,Shanghai Long,Shishuai Shi,Li Xu,Guoji Liu
2-Naphthaldehyde is industrially produced from 2-naphthalene nitrile and 2-naphthoyl chloride in acid. Greener gas-solid catalytic oxidation of 2-methylnaphthalene to 2-naphthaldehyde has rarely been investigated. In this study, the preparation of 2-naphthaldehyde over V/TiO2 catalysts doped with 13 metal promoters was explored and the V-Cu(1)/TiO2 catalyst showed excellent performance with 63.37% 2-methylnaphthalene conversion and 70.09% 2-naphthaldehyde selectivity at 400 °C, gas hourly space velocity (GHSV) of 10 000 h–1, and feed flow rate of 3.87 × 10–4 mol·h–1, giving the highest turnover frequency (TOF) value of 17.05 × 10–6 s–1. We have consequently studied the effect of Cu doping on the physicochemical properties of the V/TiO2 catalyst and found that structural changes are not the main reason to improve the catalytic performance. Increased vacancies and oxygen mobility accelerate the formation of nucleophilic oxygen from electrophilic oxygen, which are the key factors to improve 2-NA selectivity. The synergy between V, Cu, and O through the V–O–Cu bridging bond also improves the weak acid ratio, redox ability, and the reactivity of active sites (bridging and terminal oxygen). X-ray photoelectron spectroscopy (XPS), in situ diffuse-reflectance infrared Fourier transform (DRIFT) spectroscopy, and density-functional theory (DFT) calculations have proved that this reaction obeys the Mars–van Krevelen mechanism and involves a reduction process of V5+ and Cu2+ during oxidation.
研究领域:
催化化学
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理论化学
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环境科学
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DOI
高影响因子
CHEMICAL ENGINEERING JOURNAL
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2024
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IF 13.3
Yetong Li,Kailong He,Siyuan Zhao,Linyu Jiao,Huiyong Chen,Xiaoxun Ma,Chengyi Dai
Many researchers have extensively studied the alkylation of naphthalene with methanol for the preparation of high-value-added chemicals, especially methylnaphthalenes (MNs). Studies indicated that methanol generates a large number of methanol-to-olefin by-products on zeolites, resulting in low selectivity of the target product and poor stability of the catalyst, limiting its application in the industrial field. In this study, CO 2 hydrogenation was coupled with naphthalene alkylation, and the H 3 CO* active intermediate generated in situ was alkylated with naphthalene by using metal oxide-zeolite (OX-ZEO) bifunctional catalysts, which exhibited the ‘slow release’ phenomenon of the methylation reagent. It improved naphthalene conversion, suppressed deep alkylation and coke deposition side reactions and kept the catalyst stable for up to 500 h. A high-density and medium-strength Brønsted acid center facilitated the efficient migration of H 3 CO* active intermediates with the desorption of 2-methylnaphthalene (2-MN), which was particularly important for improving naphthalene conversion and 2-MN selectivity. The in situ IR showed that more Brønsted acid sites of Ga-S-1 effectively pulled the migration process of H 3 CO* species to the zeolitic acid center and increased the efficiency of C-C coupling compared to ZSM-5, which promoted the alkylation of H 3 CO* species with naphthalene. The results of chemisorption experiments showed that the medium-strength Brønsted acid site, which promoted the desorption of 2-MN, inhibited the deep alkylation reaction. The 2,6-dTBPy-IR results showed that the presence of fewer Brønsted centers on the outer surface of Ga-S-1 further optimized the product distribution and enhanced the selectivity of 2-MN in MNs to more than 90 %. Under optimal conditions, 80.1 % selectivity for MNs was obtained via ZnZrO x &Ga-S-1 bifunctional catalysts, with 97.4 % selectivity for 2-MN in MNs.
研究领域:
化学工程
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催化化学
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高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
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2016
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IF 1.207
Hao Sun,Saijian Shi,Zhenggui Gu
A preparation process of 2-methylnaphthalene (2-MN) was proposed by isomerization , side-stream distillation and extractive distillation. The isomerization of alkyl naphthalene was catalyzed by acid-treated HBEA zeolites, and the 2-MN selectivity of isomerization was 92.70%. Side-stream distillation and extractive distillation were investigated by simulation, and effects of operation parameters on 2-MN were studied. Further, the simulated results were verified by experiment. Under the optimal condition, the mass fraction of 2-MN reached to 98.09% in the product, and the yield was 83.84% in refining process.
研究领域:
化学工程
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催化反应工程
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高影响因子
XENOBIOTICA
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2022
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IF 1.997
Kunna Li,Ying Zou,Yang Wang,Mengyue Zhou,Jing Li,Rong Tan,Shiyu Zhang,Weiwei Li,Jiang Zheng
2-Methylnaphthalene (2-MN) is an environmental pollutant. Studies have shown that 2-MN is teratogenic, carcinogenic, and cytotoxic. However, the mechanisms of 2-MN induced toxicities remain unclear.This study aimed to characterise reactive metabolites of 2-MN, to define the metabolic pathway, and to determine the enzymes participating in the metabolic activation.A hydroxylation metabolite of 2-MN, 2-naphthalenemethanol (2-NM), was observed in 2-MN-containing mouse liver microsomes.A glutathione (GSH) conjugate was detected in mouse S9 incubations fortified with 2-MN and GSH. A GSH conjugate and an NAC conjugate were found in mouse liver and urine, respectively, in animals given 2-MN. Hepatic protein covalent binding derived from 2-NM was observed in animals administered 2-MN.Cytochrome P450 enzymes and sulfotransferases participated in the metabolic activation of 2-MN.
研究领域:
环境毒理学
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药理学
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生物化学
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DOI
PubMed
高影响因子
Open Chemistry
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2023
·Vol. 21
·期 1
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IF 2.3
Aiyi Xin,Tingting Yang,Fang Peng,Zhiguo Wang
One-pot synthesis of polymerized methyl imidazole silver bromide (CH 3 C 6 H 5 AgBr) 6 Compound 1 was carried out by the reaction of methylimidazole, 1,2-dibromoethane, and Ag 2 O in tetrahydrofuran at 60°C for 2 h. Compound 1 was characterized by elemental analysis,
1
H nuclear magnetic resonance, and single crystal X-ray diffraction. The crystal cell parameters of Compound 1 are as follows: a = 8.916(4) Å, b = 17.655(9) Å, c = 9.024(4) Å, α = 90°, β = 103.621(7)°, γ = 90°, V = 1380.6(12) Å 3 , and Z = 4. The silver atoms in Compound 1 are pentacoordinated with three bromine atoms, one silver atom, and one nitrogen atom of methyl imidazole, and polymeric methyl imidazole silver bromide was formed based on this structure. The catalytic effects under optimized conditions were investigated in this study, and the results showed that Compound 1 possesses a strong catalytic effect on the oxidation of 2-methylnaphthalene with a conversion rate of 77.15% by using hydrogen peroxide as the oxidant at 80°C for 3 h. The catalytic mechanism was explored simultaneously.
研究领域:
化学
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材料科学
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高影响因子
FUEL
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2024
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IF 6.7
Qiuxiang Yao,Lei He,Duo Ma,Yong Zhang,Dan Zhang,Ming Sun
The naphthalene derivatives in coal tar naphthalene and anthracene oil fractions mostly contain short-chain alkyl groups. The enrichment of PAHs (polycyclic aromatic hydrocarbons, mainly including naphthalene, anthracene, and pyrene) by the dealkylation of PAHs-rich fraction in coal tar was assumed to obtain high-purity PAHs by distillation. Based on this strategy, using 2-methylnaphthalene as the model compound, and the influences of catalysts with different supports (SiO 2 , Al 2 O 3 , ZSM-5, Beta, and HY) and different active metal components (Ni, Co, Mo, and W) prepared by the equivalent-volume impregnation method on the hydro-dealkylation performance of 2-methylnaphthalene under different technological conditions (temperature, H 2 initial pressure and reaction time) were systematically investigated in a pressurized batch reactor. The experimental results show that the conversion rate of 2-methylnaphthalene is 81.23 % and the selectivity of naphthalene is 64.22 % under conditions of 480 °C, 2 MPa, 4 h, and 6 W-HY. Loading 0.8 wt% La on the 6 W-HY catalyst can improve the dispersion of active metal component W on the support, but it does not change the skeleton structure of the support. In addition, one-dimensional diffusion is the most probable reaction mechanism for 2-methylnaphthalene, and the evolution profiles of naphthalene can be reflected by the reaction mechanism with a reaction order of n = 4 using the model fitting method.
研究领域:
化学工程
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催化
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石油化学
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DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2015
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IF 2.2
Yang Feng,Entao Yang,Leping Dang,Hongyuan Wei
Liquid–liquid phase equilibrium data for ternary systems containing formamide (or ethylene glycol (EG), monoethanolamine (MEA) + indole + 2-methylnaphthalene (2-MN) at 308.15 K under atmospheric pressure were measured in this work. The results show that all the three ternary systems are Treyball type 1 systems. The experimental data were correlated well using both the non-random two liquid (NRTL) model and universal quasi-chemical activity coefficient (UNIQUAC) model. In addition, both the distribution coefficient and selectivity coefficient of formamide, EG and MEA were calculated to investigate the feasibility of extracting indole from 2-MN and formamide presented a better selectivity.
研究领域:
化学工程
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物理化学
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DOI
高影响因子
Reaction Chemistry & Engineering
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2024
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IF 3.4
Qifeng Yang,Liping Liang,Ning Xu,Yang Li,Zhihui Wang,Dadong Shen,Yiming Mo
Electroorganic synthesis has received significant attention due to its environmentally friendly nature, offering the potential to replace traditional hazardous chemical production routes. However, an in-depth technoeconomic analysis (TEA) of electrosynthesis technology is still necessary to objectively assess the economic viability of this technology as an alternative to the traditional chemical synthesis. In this study, we used the cerium-mediated electrosynthesis of 2-methyl-1,4-naphthoquinone (2-MNQ, also known as vitamin K3) as a case study. The process development was conducted in both small-scale and large-scale electrochemical flow cells with 6.25 cm2 and 208 cm2 electrode sizes, respectively, to investigate the process scalability. Under the optimal conditions, a 66% yield was achieved for 2-MNQ with 90% Faradaic efficiency at 50 mA/cm2 current density. We performed a comprehensive TEA on the key factors influencing electroorganic synthesis, including current density, electrode cost and lifespan, membranes, and electricity price. Furthermore, considering ongoing technological advancements in electrodes, membranes, and renewable electricity generation, we analyzed the trend of future projected cost reductions for electrosynthesis processes.
研究领域:
化学工程
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电化学
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可持续化学
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工艺开发
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经济分析
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DOI
高影响因子
危险品化学品经营许可证（带存储）