Nature Communications
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2024
·Vol. 15
·期 1
·1-11
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IF 14.7
Fan Yaqi,Tang Xiaomin,Hu Junyi,Ma Ye,Yang Jiabao,Liu Fengqing,Yi Xianfeng,Liu Zhiqiang,Song Lijuan,Zheng Anmin,Ma Yanhang
The efficient purification of cyclohexane is critical, serving as an essential feedstock to produce resins, nylon fibers and pharmaceutical intermediates. However, efficient purification remains a challenging task due to the similarity of cyclohexane and benzene molecules in terms of size and boiling point. In this work, we reported on the synergy of pore size and silanols inside an -SVR-type zeolite for the efficient production of ultrapure cyclohexane (benzene <1 ppm) from benzene/cyclohexane mixture. Under ambient conditions, the SSZ-74 zeolite demonstrated the highest mass-based productivity of 14.5 L/kg for ultrapure cyclohexane among several common zeolites with a considerable dynamic selectivity of ~9.5. The separation ability was evaluated through density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. The unique ordered silanols inside the zeolite frameworks demonstrated strong but reversible interactions with benzene through SiOH…π interactions, as revealed by in situ Fourier Transform infrared (FTIR) spectra.
研究领域:
化学工程
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材料科学
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DOI
PubMed
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2014
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IF 2.045
Xiaodong Jiang,Guijin He,Xi Wu,Yongsheng Guo,Wenjun Fang,Li Xu
Experimental data of density, viscosity, refractive index, and freezing point have been measured for the binary mixtures of 1,1′-bicyclohexyl with methylcyclohexane, ethylcyclohexane, and butylcyclohexane at different temperatures from T = (293.15 to 318.15) K and the pressure p = 0.1 MPa. The values of density, viscosity, and refractive index at a given temperature, along with the freezing point, increase continuously versus the increasing mole fraction of 1,1′-bicyclohexyl in the binary mixtures. The excess molar volumes (VmE), the viscosity deviations (Δη), and the refractive index deviations (ΔnD) are then calculated and are fitted to the Redlich–Kister equation. All of the VmE and Δη values are observed to be negative for these three binary systems over the whole composition range, which are discussed from the molecular interactions and structural effects. The fundamental data are provided for the preparation of advanced hydrocarbon fuels.
研究领域:
物理化学
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燃料科学
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DOI
高影响因子
RESEARCH ON CHEMICAL INTERMEDIATES
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2015
·Vol. 42
·期 3
·2211-2220
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IF 1.221
Liu Shuilin,You Kuiyi,Jian Jian,Luo Qing,Liu Pingle,Ai Qiuhong,Luo He’an
A simple and effective approach for highly selective preparation of nitrocyclohexane from cyclohexane using tert-butyl nitrite as a nitrating agent under atmospheric pressure has been successfully developed in this work. The results indicate that the N -hydroxyphthalimide catalyst gave the best results with 27.3 % of cyclohexane conversion and 88.0 % of selectivity to nitrocyclohexane under optimal reaction conditions. The present reaction provides a novel strategy for the synthesis of nitroalkanes from the nitration of low-carbon alkanes because of the mild reaction condition, simple experimental procedure and high selectivity towards the desired product. This method may be very significant to establish such a synthesis method for aliphatic nitro-compounds from the low-carbon alkanes in organic fields.
研究领域:
有机化学
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合成化学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2014
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IF 2.045
Fuqiong Lei,Qinbo Wang,Xing Gong,Binwei Shen,Wenming Zhang,Qing Han
The solubilities of succinic acid in acetic acid + water solvent mixtures at (303.2 to 333.2) K and acetic acid + cyclohexane solvent mixtures at (303.2 to 343.2) K were determined. It was found that the solubility of succinic acid in acetic acid + cyclohexane mixtures increases with increasing mass fraction of acetic acid at constant temperature. However, for the system of acetic acid + water solvent mixtures, acetic acid with the mass fraction of 0.20 shows the best dissolving capacity for succinic acid. The experimental data were well-correlated with universal quasi-chemical (UNIQUAC) equations, and the solubilities calculated by the model were in good agreement with experimental data.
研究领域:
物理化学
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材料科学
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DOI
高影响因子
FLUID PHASE EQUILIBRIA
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2016
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IF 1.846
Xiaoxiao Sheng,Qinbo Wang,Zhenhua Xiong,Chuxiong Chen
The solubilities of adipic acid in cyclohexanone + cyclohexanol mixtures at (303.15–349.45) K, in cyclohexane + cyclohexanol mixtures at (304.15–339.45) K, and in cyclohexane + cyclohexanone mixtures at (304.85–342.45) K were determined at atmospheric pressure by the dynamic method. Experimental results show that when solvent composition remains constant, solubilities of adipic acid in the studied binary mixed solvents increase monotonically with temperature increasing, and when temperature remains constant, solubilities of adipic acid decrease monotonically with the increasing mass fraction of cyclohexane in cyclohexane + cyclohexanol and cyclohexane + cyclohexanone mixture. However, the measured solubility firstly increases monotonically with the increasing mass fraction of cyclohexanone in cyclohexanone + cyclohexanol mixtures and then reaches the maximum solubility at the mass fraction of cyclohexanone at 0.4. When the mass fraction of cyclohexanone was bigger than 0.40, the solubility of adipic acid decreased with the increasing mass fraction of cyclohexanone. There exists a maximum-solubility effect. Further, both the NRTL equation and the Apelblat equation were used to correlate the experimentally determined solubilities. A fairly good agreement was obtained between the correlated solubilities with the experimental observations. Thermodynamic quantities of dissolution were calculated by the Clark and Glew equation, including dissolution enthalpy, entropy, Gibbs energy and isobaric heat capacity for adicip acid in cyclohexane + cyclohexanol, cyclohexane + cyclohexanone, and cyclohexanone + cyclohexanol solvent mixtures .
研究领域:
化学工程
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热力学
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高影响因子
CHEMICAL ENGINEERING JOURNAL
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2024
·
IF 13.3
Laigang Hu,Weiwei Wang,Xiaozeng Miao,Min Hu,Dong Luo,Wenhao Wu,Daohui Lin,Kun Yang
Benzene (Bz) vapor poses significant health risks to humans, even at trace concentrations. Additionally, the separation and recycling of Bz and cyclohexane (Cy) is challenging due to their similar kinetic diameters and boiling points. Developing an adsorption-separation material with stronger interactions with Bz than with Cy could serve as a viable strategy for trace Bz adsorption and Bz/Cy separation. In this study, we present a novel aluminum-based metal–organic framework, ZJU-521(Al), composed of tetrakis (4-carboxyphenyl)methane and a helical chain [Al 5 (OH) 7 (−COO) 8 ] ∞ , featuring a simple network of one-way rods and tetrahedra. This framework exhibited a uniform micropore size of 7.23 Å and a specific surface area of 1,248 m 2 g −1 , demonstrating excellent trace Bz adsorption (4.18 mmol g −1 ) at P/P 0 = 0.01, attributed to its straight channel and orthogonal-array pocket pore structure. The ideal adsorbed solution theory selectivity and separation factor values of ZJU-521(Al) for Bz/Cy were 22.50 and 6.20, respectively, indicating its potential as a material for Bz/Cy separation. Multicomponent simulations showed that Bz molecules were preferentially adsorbed in the pocket due to stronger interactions, such as Al–π interactions. Thus, ZJU-521(Al) exhibits stronger interactions with Bz than with Cy, facilitating effective Bz/Cy separation.
研究领域:
材料科学
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化学工程
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环境科学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2016
·
IF 1.835
Xiaoxiao Sheng,Qinbo Wang,Linhui Chen,Zhipeng Shen,Yinchuan Pei
The solubilities of glutaric acid in binary cyclohexane + cyclohexanol solvent mixtures at 298.05–343.65 K, in binary cyclohexane + cyclohexanone solvent mixtures at 299.10–340.65 K, in binary cyclohexanone + cyclohexanol solvent mixtures at 299.75–343.65 K, and in ternary cyclohexanol + cyclohexanone + cyclohexane solvent mixtures at 298.15–330.95 K were studied by the dynamic method. The results show that the solubility of glutaric acid increases as temperature increases at constant solvent composition in three determined binary solvent systems. For binary cyclohexane + cyclohexanol and cyclohexane + cyclohexanone solvent mixtures, solubilities of glutaric acid decrease monotonically with the increasing mass fraction of cyclohexane in solvent mixtures at constant temperature. However, for binary cyclohexanone + cyclohexanol solvent mixtures, cyclohexanone with a mass fraction at 0.6 in solvent mixtures has the best dissolving capacity for glutaric acid at constant temperature. The experimental solubility data of three determined binary solvent systems were correlated by the Apelblat equation and nonrandom two-liquid (NRTL) activity coefficient model, and the correlated solubilities data were in good accord with the experimental data. The obtained binary interaction parameters for the NRTL model were used to calculate the solubilities of glutaric acid in the ternary cyclohexanol + cyclohexanone + cyclohexane solvent mixtures, which were compared with the experimental solubilities data.
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
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2018
·
IF 2.196
Shoutao Ma,Xianyong Shang,Jinfang Li,Lumin Li,Yinhai Sun,Yilei Yang,Lanyi Sun
To screen suitable low transition temperature mixtures (LTTMs) as solvents for the extraction process of a benzene and cyclohexane mixture, the extraction performance of the LTTMs (25 hydrogen-bond donors (HBDs) and 13 hydrogen-bond acceptors (HBAs)) was assessed based on COSMO-SAC predictions of infinite dilution activity coefficients of benzene and cyclohexane in different LTTMs. The effects of the molar ratio of HBD to HBA on extraction efficiency were also observed in the meantime. It is found that the LTTM sulfolane-tetrabutylammonium bromide 5:1 (ST 5:1), which has excellent extraction performance, is the most promising solvent. To explain the difference of extraction efficiency of various LTTMs, σ-profiles were adopted to study the molecular interactions between LTTMs and benzene or cyclohexane. The analysis for geometry, interaction energy, independent gradient model (IGM) and atoms in molecules (AIM) was performed to explain interaction mechanisms between benzene/cyclohexane and HBD/HBA. Moreover, the liquid–liquid equilibrium (LLE) data of benzene–cyclohexane-ST 5:1 were experimentally measured, and the consistency tests were conducted using the Othmer–Tobias equation. In addition, the LLE data were employed to fit the binary interaction parameters of the NRTL activity coefficient model. In conclusion, the LTTM ST 5:1 shows good extraction performance, which provides a reference for the extractive separation of the benzene–cyclohexane mixture in industry.
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
ENERGY & FUELS
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2018
·
IF 3.024
Shoutao Ma,Jinfang Li,Lumin Li,Xianyong Shang,Shikai Liu,Changyong Xue,Lanyi Sun
The separation of benzene and cyclohexane is considered to be one of the most challenging processes in the petrochemical industry. In this paper, low transition temperature mixtures (LTTMs) were used as solvents for the separation of benzene and cyclohexane. The selected LTTMs were sulfolane–tetrabutylammonium bromide 5:1 and ethylene glycol–trimethylamine hydrochloride 5:1, and liquid–liquid equilibrium (LLE) data of benzene–cyclohexane–LTTMs were experimentally determined at 40 °C under a normal atmosphere. Moreover, the effects of the mole ratio of hydrogen bond donor (HBD) sulfolane and hydrogen bond acceptor (HBA) tetrabutylammonium bromide on extraction performance were also observed based on the LLE data. It is found that, when the mole ratio of sulfolane to tetrabutylammonium bromide is 5:1, LTTM has the best extraction performance. In addition, the LLE data of the benzene–cyclohexane–LTTMs ternary system were used to fit parameters of the NRTL activity coefficient model. Based on the NRTL model the continuous extraction process was simulated and the operating parameters were obtained, and high product purity (cyclohexane 0.997) and high recovery efficiency (cyclohexane 93.28% and benzene 98.25%) can be achieved. In conclusion, the LTTM sulfolane–tetrabutylammonium bromide 5:1 is a promising solvent for the extractive separation of benzene–cyclohexane mixtures.
研究领域:
化学工程
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分离科学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2013
·
IF 2.004
Binwei Shen,Qinbo Wang,Yufang Wang,Xiang Ye,Fuqiong Lei,Xing Gong
The solubilities of adipic acid in acetic acid + water mixtures at (303.2 to 333.2) K and acetic acid + cyclohexane mixtures at (303.2 to 343.2) K are measured. The measured solubility of adipic acid in acetic acid + cyclohexane mixtures with the mass fraction of acetic acid in the solvent mixtures at (0.1 to 1.0) decreases with increasing mass fraction of cyclohexane at constant temperature. However, for the solubility of adipic acid in acetic acid + water with the mass fraction of acetic acid in the solvent mixtures at (0 to 1.0), acetic acid with a mass fraction of 50 % has the best dissolving capacity for adipic acid at constant temperature. The experimental data was correlated by the nonrandom two-liquid (NRTL) activity coefficient model, and the values of the solubilities calculated using the model showed good agreement with the experimental observations.
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
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2018
·
IF 2.196
Xiaoxiao Sheng,Weiping Luo,Qinbo Wang
The solubilities of succinic acid in binary cyclohexanone + cyclohexanol solvent mixtures at 304.25–354.65 K, in binary cyclohexane + cyclohexanol solvent mixtures at 300.15–346.15 K, in binary cyclohexane + cyclohexanone solvent mixtures at 297.65–351.25 K, and in ternary cyclohexanol + cyclohexanone + cyclohexane solvent mixtures at 306.95–343.15 K were determined by the synthetic method at atmospheric pressure. The experimental solubility data in binary solvent mixtures were correlated by the Apelblat equation and nonrandom two-liquid (NRTL) activity coefficient model, and the calculated solubility data by the models have a good agreement with the experimental data. Then, the solubilities of succinic acid in ternary cyclohexanol + cyclohexanone + cyclohexane solvent mixtures were predicted by the NRTL model and compared with the experimental solubility data. Finally, the solubilities of succinic acid in the three studied binary solvent mixtures were compared with the solubilities of glutaric acid and adipic acid in the same solvent systems at 303.15–343.15 K. The result shows that in the three studied solvent mixtures, glutaric acid with an odd number of carbon atoms is much more soluble than succinic acid and adipic acid with an even number of carbon atoms. The reasons for this “odd–even effect” phenomenon are the interlayer packing of molecule chains and the twist of the carbon chains.
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
JOURNAL OF CATALYSIS
·
2025
·
IF 6.5
Jue Wang,Jinyi Yang,Siyu Zeng,Huitao Liu,Fei Li,Haijiao Xie,Senpei Tang,Zaihui Fu,Youji Li
The highly selective synthesis of KA oil (cyclohexanol and cyclohexanone) from the oxidation of cyclohexane (CHA) with O 2 under mild conditions is still a very important and challenging research topic. This paper discloses that the hybrid (DTCN) is easily prepared by inducing carbon nitride (CN) in the synthesis of decatungstate (DT) and is found to be efficiently photo-catalyst for the above selective oxidation in acetonitrile. After illumination (LED of 405 nm) for 2 h, the best DTCN-0.5 can achieve 41.03 % CHA conversion and greater than 95 % KA oil selectivity with an apparent quantum efficiency of 25.52 %, which is much superior to the pure DT (12.46 % CHA conversion). Also, it is active for the selective oxidation of other substrates containing inert C(sp 3 )-H bonds. A series of characterizations, free radical trapping and isotope tracing tests as well as DFT calculations support that the doped CN can construct a built-in electric field with DT to accelerate the separation of the photo-generated charge, thus hoisting the photo-excited quantum efficiency of DT. Furthermore, it also plays a key role in converting O 2 into superoxide (•O 2 – ) radical as the active oxygen donor. Additionally, the doped CN also contributes to the limited participation of water as a weak oxygen donor in the selective oxidation of CHA to cyclohexanol. It is hoped that this work will be informative for advancing the key technology of selective oxidation of saturated hydrocarbons under mild conditions.
研究领域:
化学工程
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材料科学
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环境科学
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DOI
高影响因子
危险品化学品经营许可证（带存储）