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SCI和EI收录∣中国化工学会会刊
本期目录
2025年 第79卷 第3期 刊出日期:2025-03-28
上一期   
    Enhanced hydration efficiency of cyclohexene to cyclohexanol over acid-modified HZSM-5 catalysts under solvent-free conditions
    Renjie Deng, Yunxuan Liu, Yan Li, Fangfang Zhao, Dejian Yan, Kuiyi You, He'an Luo
    中国化学工程学报. 2025, 79(3):  1-10.  doi:10.1016/j.cjche.2024.11.006
    摘要 ( 32 )   PDF (10553KB) ( 56 )  
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    In this work, several HZSM-5 catalysts with different Si/Al ratios treated with acids are selected as catalysts and used for hydration of cyclohexene to cyclohexanol. The results indicated that HZSM-5 (Si/Al = 38) modified with 4 mol·L-1 nitric acid was selected as an efficient catalyst for improving the hydration efficiency of cyclohexene. Furthermore, the microstructures and properties of fresh, used and regenerated acid-modified catalysts have been characterized by X-ray diffraction, scanning electron microscopy, nitrogen adsorption/desorption isotherm, Fourier transform infrared, thermal gravimetric analyzer, ammonia temperature programmed desorption and pyridine adsorbs Fourier transform infrared. The characterization results indicated that the total surface areas and pore volume of HZSM-5 zeolite increased after nitric acid treatment due to the formation of mesoporous structure. This benefits the diffusion rate of reactants and products, which improves the hydration efficiency and stability of the catalyst. Under the catalysis of HZSM-5, the conversion of cyclohexene was found to be 9.0%. However, treatment of HZSM-5 with nitric acid enhanced the conversion of cyclohexene to 12.2%, achieving a selectivity of 99.7% for cyclohexanol under optimal reaction conditions. This work affords a mild and efficient approach for improving the hydration efficiency and has potential industrial application value.
    Hydrogenation kinetic of alkenes and aromatics over NiMo hydrotreatment catalysts
    Wenbo Li, Xinyao Fu, Weiming Zhai, Xingyang Huang, Wenbin Chen, Chen Zhang, Wei Zhang, Cuiqing Li, Yong Luo, Feng Liu, Mingfeng Li
    中国化学工程学报. 2025, 79(3):  11-22.  doi:10.1016/j.cjche.2024.10.036
    摘要 ( 11 )   PDF (8196KB) ( 2 )  
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    Hydrotreatment is a critical process in the petrochemical industry to produce gasoline or diesel. Proper kinetic models and accurate kinetic parameters of hydrotreatment reactions are important for the industrial reactor design and scale-up research. In this work, hydrogenation kinetics of alkene and aromatic model compounds were studied thoroughly to provide deep understanding on alkene and aromatic hydrogenation behaviors in gasoline and diesel hydrotreating. Commercial NiMo hydrotreatment catalysts were used to obtain experimental data of hydrogenation reactions. Cyclohexene, 1-octene, naphthalene and phenanthrene were used as model compounds of alkenes and aromatics. Langmuir-Hinshelwood-Hougen-Watson (LHHW) kinetic models for hydrotreatment reactions were established. In addition, phase equilibrium calculations were combined with kinetic study, and it is discovered that using calculated liquid phase compositions as kinetic model input could greatly enhance the accuracy of kinetic models and the quality of kinetic parameters, leading to higher accordance with experimental results. Using kinetic models and phase equilibrium analysis, the effect of reaction conditions (temperature, pressure, and H2/oil ratio) on reaction rates were also predicted and clarified. The importance of phase equilibrium in kinetic analysis for hydrotreating reactions was demonstrated in this study, which provides an effective approach for future hydrotreatment reactor design and catalyst optimization.
    Continuous-flow synthesis of pentaerythritol: Alkalinity release of sodium solvation cage to control aldol and Cannizzaro reactions
    Zhengguang Wang, Xin Qu, Xingke Yuan, Zhanpeng Gao, Niu Hu, Jiansheng Wei, Wenpeng Li, Zhirong Yang, Jingtao Wang
    中国化学工程学报. 2025, 79(3):  23-29.  doi:10.1016/j.cjche.2024.11.005
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    Continuous-flow upgrading of pentaerythritol synthesis technology via base-catalyzed aldol and Cannizzaro reactions of formaldehyde and acetaldehyde faces the challenge of effectively controlling the critical side reaction of hydroxymethyl acetaldehyde (HA) to the acrolein intermediate. Here, we first identified the forms of industrial formaldehyde as methane diol that easily converts to the alkaline formaldehyde under alkaline (NaOH) environment. The carbonyl group of alkaline formaldehyde induces deprotonation of acetaldehyde instead of the recognized base-hydroxyl group-induced deprotonation, and it needs to overcome only 18.31 kcal·mol-1 (1 kcal = 4.186 kJ) energy barrier to form key intermediates of HA. The sodium solvation cage formed by NaOH hexa-coordinated formaldehyde effectively inhibits the alkalinity, thus contributing to a high energy barrier (46.21 kcal·mol-1) to unwanted acrolein formation. In addition, the solvation cage gradually opens to increase the alkalinity with the consumption of formaldehyde, thus facilitating the subsequent Cannizzaro reaction (to overcome 11.77 kcal·mol-1). In comparison, strong alkalinity promotes the formation of acrolein (36.65 kcal·mol-1) to initiate the acetal side reaction, while weak alkalinity reduces the possibility of the Cannizzaro reaction (to overcome 20.44 kcal·mol-1). This theoretically reveals the importance of the segmented feeding of weak and strong bases to successively control the aldol reaction and Cannizzaro reaction, and the combination of Na2CO3 or HCOONa with NaOH improves the pentaerythritol yield by 7% to 13% compared to that of NaOH alone (70% yield) within 1 min at a throughput of 155.7 ml·min-1.
    Research on application of salt-free reductants in uranium/neptunium/plutonium separation
    Qi Chen, Tianchi Li, Ziqian Zhao, Yifu Hu, Baole Li, Taihong Yan, Guoan Ye
    中国化学工程学报. 2025, 79(3):  30-44.  doi:10.1016/j.cjche.2024.11.009
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    In current spent nuclear fuel reprocessing, the predominant method involves chemical extraction, leveraging the differing distribution ratios of elements to achieve separation and purification. Effective separation of uranium (U), plutonium (Pu), and neptunium (Np) typically relies on redox processes that alter their oxidation states during extraction. Therefore, reductants play a critical role in reprocessing processes. An important shift in the advanced reprocessing process is the use of salt-free reagents in the actinide separation process. In addition, the salt content in the reprocessing stream is often indicative of the overall technological sophistication of the process, and it is critical to reform the reductants used in the main process stream. Salt-free reductants have attracted much attention in recent years for basic and applied research in reprocessing processes because of their advantages such as being easily destroyed, not introducing salts, reacting quickly, simplifying the process, and reducing the amount of waste. This study summarizes emerging salt-free reagents with potential applications in reprocessing, and outlines their kinetic and chemical reaction mechanism properties in reducing Pu(IV) and Np(VI). The conclusion discusses the future potential of salt-free reagents in reprocessing. This study summarizes the currently well-studied salt-free reductants and offers recommendations and future research directions in salt-free alternatives.
    Effect of curing temperature of phthalonitrile resin on the properties of resultant hierarchical porous carbon
    Xing Yun, Kewen Zhang, Zhaojun Chu, Beitao Liu, Yan Kou, Xigao Jian, Zhihuan Weng
    中国化学工程学报. 2025, 79(3):  45-52.  doi:10.1016/j.cjche.2024.11.016
    摘要 ( 10 )   PDF (8905KB) ( 3 )  
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    Heteroatom-doped porous carbon materials have been widely studied due to their high specific surface area and high heteroatom content, but it is difficult to achieve high specific surface area and high heteroatom content at the same time. Herein, a simple method is introduced to prepare N/O co-doped hierarchical porous carbon materials (DNZKs). Phthalonitrile resins (DNZs) were prepared by using 1,3-bis(3,4-dicyanophenoxy)benzene as raw material and ZnCl2/urea as composite curing agent, and then using KOH as activator to successfully prepare DNZKs with high specific surface area, developed pores and high N/O content. The porous carbon material (DNZK@400) obtained at a curing temperature of 400 ℃ has the highest N content (4.97% (mass)), a large specific surface area (2026 m2·g-1), a high micropore proportion (0.9), a high O content (7.53% (mass)), and the best specific capacitance (up to 567 F·g-1 at 0.1 A·g-1), which can be attribute to the high temperature resistance of the nitrogen-containing aromatic heterocyclic structure in DNZs. When the mass ratio of resin and KOH is 1:1, the specific capacitance of the sample tested by the acid three-electrode system is obtained, and it is found that the material has high cycling stability (119% specific capacitance retention after 100,000 cycle tests). This work proposes a simple and easy-to-operate method for the preparation of multifunctional porous carbon.
    Investigation of the formation processes of CO2 hydrate films on the interface of liquid carbon dioxide with humic acids solutions
    Aleksey K. Sagidullin, Sergey S. Skiba, Tatyana P. Adamova, Andrey Y. Manakov
    中国化学工程学报. 2025, 79(3):  53-61.  doi:10.1016/j.cjche.2024.10.030
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    Morphology and growth rate of carbon dioxide hydrate on the interface between liquid carbon dioxide and humic acid solutions were studied in this work. It was found that after the growth of the hydrate film at the interface, further growth of hydrate due to the suction of water in the capillary system formed between the wall of the cuvette and the end boundary of the hydrate layer occurs. Most probably, substantial effects on the formation of this capillary system may be caused by variations in reactor wall properties, for example, hydrophobic-hydrophilic balance, roughness, etc. We found, that the rate of CO2 hydrate film growth on the surface of the humic acid aqueous solution is 4-fold to lower in comparison with the growth rate on the surface of pure water. We suppose that this is caused by the adsorption of humic acid associates on the surface of hydrate particles and, as a consequence, by the deceleration of the diffusion of dissolved carbon dioxide to the growing hydrate particle.
    Analysis of discharging characteristics of the storage system by adsorption for boil off gas (BOG) from onboard LNG
    Baifeng Yang, Qingrong Zheng, Shenhua Yang
    中国化学工程学报. 2025, 79(3):  62-71.  doi:10.1016/j.cjche.2024.10.038
    摘要 ( 14 )   PDF (7724KB) ( 2 )  
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    In observation of efficiently utilizing the boil off gas (BOG) from onboard liquefied natural gas (LNG), storage by adsorption is employed to construct an auxiliary system for fuel storage. A typical LNG powered ship was selected, and the storage by adsorption system was designed as per the amount of BOG released during the process of charging and that from daily evaporation on the LNG storage tank. Researches were conducted experimentally and numerically on a 1 L conformable vessel typically designed for adsorbing BOG. Verification of the accuracy of the results from simulations was performed by comparing the data recorded during the charging and discharging process of methane on the vessel packed with one kind of commercially available activated carbon SAC-01 (SBET = 1507 m2·g-1). Simulations were conducted further to evaluate the performance of the vessel respectively filled with activated carbon AX-21, HKUST-1, MIL-101(Cr), MOF-5. It shows that the mean relative error between the data from simulations and the experimental data is less than 5%. Results also reveal that, within the flow rates range in correspondence with the fuel consumed by the model ship's power unit under its typical working conditions, the mean temperature fluctuation within the vessel is the weakest while packing HKUST-1, which results in the largest accumulated amount of discharge. It suggests that HKUST-1 is a suitable adsorbent for storage by adsorption of BOG from on board LNG.
    Preparation and properties of antibacterial PVA@MCC composite membrane assisted by ionic liquids and DMSO
    Pengcheng Hu, Aonan Lai, Shufeng Zhou
    中国化学工程学报. 2025, 79(3):  72-80.  doi:10.1016/j.cjche.2024.10.039
    摘要 ( 10 )   PDF (10616KB) ( 2 )  
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    The composite membrane of microcrystalline cellulose (MCC) with polyvinyl alcohol (PVA) was effectively synthesized using ionic liquids (ILs) as the solvent and dimethyl sulfone (DMSO) as the co-solvent through the phase conversion method. The effects of IL structure and the IL/DMSO mass ratio on the solubility of MCC were investigated. The findings indicated that the composite solvent functioned as a non-derivative solvent for MCC dissolution. The inclusion of DMSO decreased the viscosity of ILs and enhanced the rate of MCC dissolution. The solubility of MCC reached 14.5% (mass) when the mass ratio of [Bmim]Cl to DMSO was 1:1. The fabricated MCC membrane exhibited a smooth surface and a dense structure. PVA@MCC demonstrated exceptional mechanical properties and a uniform structure at a mass ratio of 2:1, with an elongation at break of 76% and a tensile strength of 14.6 MPa. The effects of antibacterial agents on the morphology, transmittance, mechanical properties, and antibacterial efficiency of PVA@MCC were investigated. The findings revealed that PVA@MCC fortified with clove oil showcased a flat and smooth surface, devoid of stratification or aggregation, and demonstrated superior mechanical properties compared to its counterparts with chitosan and ZnO additions. The elongation at break of PVA@MCC with clove oil increased to 137.6%, while its tensile strength decreased to 10.4 MPa. PVA@MCC with clove oil exhibited an antibacterial efficiency exceeding 68% against Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa, thereby extending the shelf life of cherry tomatoes by an additional four days at ambient temperature.
    Sustainable iron recovery from iron ore tailings using hydrogen-based reduction roasting and magnetic separation: A pilot-scale study
    Xinran Zhu, Xuesong Sun, Yanjun Li, Yuexin Han
    中国化学工程学报. 2025, 79(3):  81-90.  doi:10.1016/j.cjche.2024.10.033
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    Iron tailings are a common solid waste resource, posing serious environmental and spatial challenges. This study proposed a novel hydrogen-based reduction roasting (HRR) technology for the processing of iron tailings using a combined beneficiation and metallurgy approach. Pilot-cale experiment results indicated that under the gas composition of CO:H2 = 1:3, and optimal roasting conditions at a reduction temperature of 520 ℃, the majority of weakly magnetic hematite transforms into strongly magnetic magnetite during the reduction process. Combining roasting products with a magnetic separation–grinding–magnetic selection process yields a final iron concentrate with a grade of 56.68% iron and a recovery rate of 86.54%. Theoretical calculations suggested the annual production value can reach 29.7 million USD and a reduction of 20.79 tons of CO2 emissions per year. This highlights that the use of HRR in conjunction with traditional beneficiation processes can effectively achieve comprehensive utilization of iron tailings, thereby reducing environmental impact.
    Current advances in distillation processes for fermentative acetone-butanol-ethanol purification
    Xuedan Hou, Pengfei Zhao, Xiaohui Lin, Yunxing Gao, Huidong Chen, Di Cai, Peiyong Qin
    中国化学工程学报. 2025, 79(3):  91-108.  doi:10.1016/j.cjche.2024.08.014
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    Acetone-butanol-ethanol (ABE) fermentation is a primary strategy for producing bio-based n-butanol from abundant renewable biomass. In the typical ABE production chain, distillation is an essential unit for high purity A-B-E productions, but has long been criticized by the energy-inefficient processes due to the extremely low solvents concentration received in the upstream fermentation system. Over the past decades, efforts have been dedicated to developing eco-efficient ABE distillation processes aimed at reducing both energy costs and capital investments. In this review, a comprehensive overview on ABE distillation systems is provided from physico-chemical properties in feed and thermodynamics to the process constructions and applications. The recent trends in distillation sequence construction that fitting with the rapid developed upstream in situ product recovery (ISPR) systems are emphasized. Furthermore, towards developing a more efficient ABE distillation system, the review takes a broad overview of the intensification strategies for ABE distillation. Along with systematic introduction of the key examples, the future directions for ABE distillation techniques development are also discussed towards a sustainable and low-carbon emission biorefineries.
    Structural modification and heat transfer enhancement on HKUST-1 for adsorbed natural gas
    Hu Wang, Qingrong Zheng
    中国化学工程学报. 2025, 79(3):  109-119.  doi:10.1016/j.cjche.2024.10.035
    摘要 ( 12 )   PDF (8817KB) ( 1 )  
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    HKUST-1 is being considered as a promising storage medium for adsorbed natural gas (ANG), but the practical application still calls for the improvement on the adsorption capacity for methane, hydro-stability and apparent thermal conductivity. Here, incorporation and carbonization were employed to ameliorate the performances of HKUST-1, and the effect of mixing graphene oxide (GO) and graphite intercalation compounds (GIC) as well as equipping honeycomb heat exchanging device (HHED) on mitigating the thermal effect was also evaluated. Researches were conducted in terms of adsorption equilibrium of methane on the samples and the dynamic characteristic of a storage vessel during a typical flow rate of charge/discharge which is in correspondence with the typical consumption rate of the fuel required by the power unit. Results show that, in comparing with those of the sample (GOH-5) prepared by incorporating with 5% (mass) GO, the sample (EH-2) incorporated with the same mass of composite formed by mixing GO and GIC in a mass ratio 2:1 had 2.0%, 4.4%, 1.2% and 28.4% increment in specific surface area, specific microporous volume, mean pore width and thermal conductivity. Results also reveal that, within the temperature-pressure range 273–323 K and 0.3–3.5 MPa, the mean useable capacity (UC) of methane on EH-2 and GOH-5 samples consolidated under pressure 2 MPa is nearly equal, and the average useable capacity ratio (UCR) on the storage system obtained the largest value while HHED + GOH-P (formed by GOH-5 under pressure 2 MPa) was filled into the system. It suggests that incorporating HKUST-1 with composite contained certain amount of GIC is conducive to improving the thermal conductivity, but equipping HHED within the storage system is more effective in improving the performance of the ANG system.
    Research on fluid motion characteristics and structural evolution in reciprocating mixing tanks
    Li Wang, Shibo Wang, Huiqiang Yang, Yuling Zhai, Jianxin Xu
    中国化学工程学报. 2025, 79(3):  120-134.  doi:10.1016/j.cjche.2024.12.001
    摘要 ( 17 )   PDF (17670KB) ( 1 )  
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    A new stirring method, reciprocating stirring, is developed by incorporating a periodic axial reciprocating motion into conventional stirring. This study employs computational fluid dynamics methods, utilizing volume of fluid and user-defined functions to control and analyze the flow field characteristics in a reciprocating stirred tank. Compared to conventional stirring, reciprocating stirring increases the overall fluid velocity by approximately 7.9%, turbulent kinetic energy (TKE) by 35.9% to 45.6%, and the turbulent dissipation rate by 10.6% to 15.7%. The primary reason is the dynamic integration of multiple flow regions, which enhances fluid interface interactions. Additionally, the study investigates the dynamic evolution of the vortex structure, uncovering the correlation between the impeller's start-stop behavior and the vortex area. The optimal impeller plate designs, forward sine-4/12D and reverse sine-5/12D, were determined based on the effective area of TKE. Reciprocating stirring, in comparison to conventional stirring, enhances secondary flow intensity by 67.3% to 93.7% and shortens mixing time by 56.6% to 173.0%.
    Thermodynamic properties and reaction mechanism of coal reductive decomposition phosphogypsum to prepare CaO and SO2
    Pengxing Yuan, Meng Li, Shiyi Chen, Wenguo Xiang
    中国化学工程学报. 2025, 79(3):  135-144.  doi:10.1016/j.cjche.2024.11.011
    摘要 ( 8 )   PDF (8462KB) ( 1 )  
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    The thermal effects, spontaneity and proceeding degree of 32 chemical reactions during coal reductive decomposition phosphogypsum (PG) to prepare CaO and SO2 are analyzed utilizing thermodynamic theory and method. The ideal reaction temperature for PG decomposition and desulfurization is 1173–1273 K. The 10 key chemical reactions controlling coal reductive decomposition PG have been selected. The heat release of critical exothermic reactions can satisfy the autothermal operation of PG decomposition and desulfurization process. Meanwhile, the spontaneity of oxidation reactions has thermodynamically priority over reduction reactions. But the reaction mechanism shows that the oxidation of CaS by O2 is in parallel competition with the reduction of CaSO4 by CO and C. Furthermore, clarifying the regulatory mechanisms of PG decomposition temperature and reaction atmosphere (reducibility and oxidation) is beneficial for maximizing the production of CaO and SO2.
    Synergistic effect between nitrogen-doped sites and metal chloride for carbon supported extra-low mercury catalysts in acetylene hydrochlorination
    Yiyang Qiu, Chong Liu, Xueting Meng, Yuesen Liu, Jiangtao Fan, Guojun Lan, Ying Li
    中国化学工程学报. 2025, 79(3):  145-154.  doi:10.1016/j.cjche.2024.11.007
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    Carbon-supported mercury catalysts are extensively employed in calcium carbide-based polyvinyl chloride (PVC) industries, but the usage of mercury-based catalysts can pose an environmental threat due to the release of mercury into the surrounding area during the operation period. In this study, a highly active and stable mercury-based catalyst was developed, utilizing the nitrogen atom of the support as the anchor site to enhance the interaction between active sites (HgCl2) and the carbon support (N-AC). Thermal loss rate testing and thermogravimetric analysis results demonstrate that, compared to commercial activated carbon, N-doped carbon can effectively increase the heat stability of HgCl2. The obtained mercury-based catalysts (HgCl2/N-AC) exhibit significant catalytic performance, achieving 2.5 times the C2H2 conversion of conventional HgCl2/AC catalysts. Experimental analysis combined with theoretical calculations reveals that, contrary to the Eley-Rideal (ER) mechanism of HgCl2/AC, the HgCl2/N-AC catalyst follows the Langmuir-Hinshelwood (LH) adsorption mechanism. The nitrogen sites and HgCl2 on the catalyst enhance the adsorption capabilities of the HCl and C2H2, thereby improving the catalytic performance. Based on the modification of the active center by these solid ligands, the loading amount of HgCl2 on the catalyst can be further reduced from the current 6.5% to 3%. Considering the absence of successful industrial applications for mercury-free catalysts, and based on the current annual consumption of commercial mercury chloride catalysts in the PVC industry, the widespread adoption of this technology could annually reduce the usage of chlorine mercury by 500 tons, making a notable contribution to mercury compliance, reduction, and emissions control in China. It also serves as a bridge between mercury-free and low-mercury catalysts. Moreover, this solid ligand technology can assist in the application research of mercury-free catalysts.
    Rational molecular design of P-doped porous carbon material for the VOCs adsorption
    Changqing Su, Wentao Jiang, Yang Guo, Guodong Yi, Zengxing Li, Huan Li
    中国化学工程学报. 2025, 79(3):  155-163.  doi:10.1016/j.cjche.2024.11.017
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    The objective of this study was to identify and synthesize functional groups for the efficient adsorption of volatile organic compounds (VOCs) through a combination of theoretical calculations, molecular design, and experimental validation. The density functional theory (DFT) calculation, focusing on the P-containing functional groups, showed that methanol adsorption was dominated by the electrostatic interaction between the carbon surface and methanol, while toluene was mainly trapped through π-π dispersive interaction between toluene molecule and functional group structure. The experimental results showed the phosphorus-doped carbon materials (PCAC) prepared by directly activating potassium phytate had a phosphorus content of up to 4.5% (atom), mainly in the form of C—O—P(O)(OH)2. The material exhibited a high specific area (987.6 m2·g-1) and a large adsorption capacity for methanol (440.0 mg·g-1) and toluene (350.1 mg·g-1). These properties were superior to those of the specific commercial activated carbon (CAC) sample used for comparison in this study. The adsorption efficiencies per unit specific surface area of PCAC were 0.45 mg·g-1 m-2 for methanol and 0.35 mg·g-1·m-2 for toluene. This study provided a novel theoretical and experimental framework for the molecular design of polarized elements to enhance the adsorption of polar gases, offering significant advancements over existing commercial solutions.
    Zn2+ significantly enhances the performance of petal-like Co-naphthalenetetracarboxylic acid MOF as an anode material for lithium-ion batteries
    Qin Cheng, Pengfei Ma, Ruize Yin, Chaodi Wang, Weiwei Xiong, Zhongyao Duan, Fu Yang, Junhao Zhang
    中国化学工程学报. 2025, 79(3):  164-171.  doi:10.1016/j.cjche.2024.10.034
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    Metal-organic frameworks (MOFs), with their ultrahigh specific surface area, uniformly distributed pores, and tunable structures, are promising candidates for next-generation active electrode materials in lithium-ion batteries (LIBs). However, their application is hindered by poor cycling stability due to structural collapse during charge-discharge cycles. To address this issue, we developed an alloy and multi-solvent thermal method strategy to synthesize Co/Zn bimetallic MOFs based on Naphthalenetetracarboxylic acid (NTCA). The resulting petal-like Co/Zn-NTCA MOF demonstrates outstanding electrochemical performance. The incorporation of zinc ions not only significantly enhances cycling stability but also markedly increases the specific capacity of the anode material. At a current density of 200 mA·g-1, the Co/Zn (2:1)-NTCA MOF demonstrated an impressive reversible capacity of 956 mA·h·g-1 after 150 cycles. Even after 500 cycles, the specific capacity of the electrode remained high, with a value of 438 mA·h·g-1 at a current density of 1000 A·g-1.
    Toward the rational design for low-temperature hydrogenation of silicon tetrachloride: Mechanism and data-driven interpretable descriptor
    Zhe Ding, Li Guo, Fang Bai, Chao Hua, Ping Lu, Jinyi Chen
    中国化学工程学报. 2025, 79(3):  172-184.  doi:10.1016/j.cjche.2024.10.032
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    Low-temperature hydrogenation of silicon tetrachloride (STC) is an essential step in polysilicon production. The addition of CuCl to silicon powder is currently a commonly used catalytic method and the silicon powder acts as both a reactant and a catalyst. However, the reaction mechanism and the structure-activity relationship of this process have not been fully elucidated. In this work, a comprehensive study of the reaction mechanism in the presence of Si and Cu3Si was carried out using density functional theory (DFT) combined with experiments, respectively. The results indicated that the rate-determining step (RDS) in the presence of Si is the phase transition of Si atom, meanwhile, the RDS in the presence of Cu3Si is the TCS-generation process. The activation barrier of the latter is smaller, highlighting that the interaction of Si with the bulk phase is the pivotal factor influencing the catalytic activity. The feasibility of transition metal doping to facilitate this step was further investigated. The Si disengage energy (Ed) was used as a quantitative parameter to assess the catalytic activity of the catalysts, and the optimal descriptor was determined through interpretable machine learning. It was demonstrated that d-band center and electron transfer play a crucial role in regulating the level of Ed. This work reveals the mechanism and structure-activity relationship for the low-temperature hydrogenation reaction of STC, and provides a basis for the rational design of catalysts.
    Measurement and calculation of solid–liquid equilibria of two quinary systems LiBr–NaBr–MgBr2–SrBr2–H2O and LiBr–KBr–MgBr2–SrBr2–H2O at 298.15K
    Guo-Liang Nie, Rui-Zhi Cui, Hong-Bao Ren, Qiu-Ye Yang, Wu Li
    中国化学工程学报. 2025, 79(3):  185-199.  doi:10.1016/j.cjche.2024.11.014
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    As an important strategic reserve resource, the comprehensive development and utilization of Nanyishan oil-gas field brine will bring great economic and social value. Here, according to the composition characteristics of this oil-gas field brine being rich in lithium, potassium and strontium, the solid-liquid stable phase equilibria and phase diagrams of Li-containing quaternary system (LiBr–MgBr2–SrBr2–H2O) and two quinary systems (LiBr–NaBr–MgBr2–SrBr2–H2O and LiBr–KBr–MgBr2–SrBr2–H2O) were studied at 298.15 K. Based on the results of phase equilibrium experimental research, the phase equilibrium relationship and crystallization-dissolution behavior of each component in liquid phase were revealed theoretically, and the changing trend was summarized. Using theoretical model of Pitzer electrolyte solution, the relevant interaction parameters of mixed ions at 298.15 K were obtained by fitting experimental data, and the solubility reaching equilibrium of various salts in above systems was calculated, and the experimental results were verified. The research results of this paper lay an important foundation for further theoretical study of multi-temperature phase equilibrium and thermodynamic properties of complex brine system in the later stage. Meanwhile, it provides basic thermodynamic data and theoretical guidance for the rational development and comprehensive utilization of this oil-gas field brine resources.
    Dynamic temperature control of dividing wall batch distillation with middle vessel based on neural network soft-sensor and fuzzy control
    Xiaoyu Zhou, Erwei Song, Mingmei Wang, Erqiang Wang
    中国化学工程学报. 2025, 79(3):  200-211.  doi:10.1016/j.cjche.2024.11.008
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    Dividing wall batch distillation with middle vessel (DWBDM) is a new type of batch distillation column, with outstanding advantages of low capital cost, energy saving and flexible operation. However, temperature control of DWBDM process is challenging, since inherently dynamic and highly nonlinear, which make it difficult to give the controller reasonable set value or optimal temperature profile for temperature control scheme. To overcome this obstacle, this study proposes a new strategy to develop temperature control scheme for DWBDM combining neural network soft-sensor with fuzzy control. Dynamic model of DWBDM was firstly developed and numerically solved by Python, with three control schemes: composition control by PID and fuzzy control respectively, and temperature control by fuzzy control with neural network soft-sensor. For dynamic process, the neural networks with memory functions, such as RNN, LSTM and GRU, are used to handle with time-series data. The results from a case example show that the new control scheme can perform a good temperature control of DWBDM with the same or even better product purities as traditional PID or fuzzy control, and fuzzy control could reduce the effect of prediction error from neural network, indicating that it is a highly feasible and effective control approach for DWBDM, and could even be extended to other dynamic processes.
    Evaporation crystallization for the extraction of potassium bromide from bitters by phase equilibrium
    Yulong Zhang, Yun Li, Hongfei Guo, Dong Xu, Jilin Cao
    中国化学工程学报. 2025, 79(3):  212-218.  doi:10.1016/j.cjche.2024.11.015
    摘要 ( 8 )   PDF (4158KB) ( 1 )  
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    Aiming at the problems of complex process and high cost in the production of potassium bromide at present, the solubility data and the phase diagram of the quaternary system KBr–MgBr2–K2SO4–MgSO4–H2O at 298.15 K were studied using the isothermal dissolution equilibrium method. The results showed that there are eight invariant points, sixteen univariant curves, and nine crystallization regions in the phase diagram which is complex and contains two double salts (K2SO4·MgSO4·6H2O and KBr·MgBr2·6H2O) and a metastable phase (MgSO4·5H2O). On the basis of the Pitzer model and HW model, the solubilities of the quaternary system were calculated, with which the corresponding phase diagram was plotted. By comparison, the evaluated phase diagram is in accordance with the measured one. Through analysis, the phase diagrams of the quaternary system at (298.15 and 323.15) K were combined to put forward a process to separate KBr from the system by evaporation and crystallization, which realized the full circulation of the mother solution.
    Effects of noise on fluidized bed characteristics measurements by electrical capacitance tomography
    Kai Huang, Chunlei Pei, Shuanghe Meng, Wuqiang Yang, Hua Li, Mao Ye, Jinlong Gong
    中国化学工程学报. 2025, 79(3):  219-233.  doi:10.1016/j.cjche.2024.09.033
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    Noise is inevitable in electrical capacitance tomography (ECT) measurements. This paper describes the influence of noise on ECT performance for measuring gas–solids fluidized bed characteristics. The noise distribution is approximated by the Gaussian distribution and added to experimental capacitance data with various intensities. The equivalent signal strength () that equals the signal-to-noise ratio of packed beds is used to evaluate noise levels. Results show that the Pearson correlation coefficient, which indicates the similarity of solids fraction distributions over pixels, increases with, and reconstructed images are more deteriorated at lower . Nevertheless, relative errors for average solids fraction and bubble size in each frame are less sensitive to noise, attributed to noise compromise caused by the process of pixel values. These findings provide useful guidance for assessing the accuracy of ECT measurements of multiphase flows.
    Copper-based metal–organic framework with two methane traps for efficient CH4/N2 separation
    Zhiwei Zhao, Yating Wang, Yuhao Tang, Xiaoqing Wang, Feifei Zhang, Jiangfeng Yang
    中国化学工程学报. 2025, 79(3):  234-240.  doi:10.1016/j.cjche.2024.12.002
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    Unconventional natural gas has become an important supplement to conventional energy sources, and the process of enrichment and purification of methane from low concentration coalbed methane is crucial. To this end, we report a copper-based metal–organic framework (MOF), ZJNU-119Cu, featuring two methane traps constructed with uncoordinated carboxylic acid oxygens and open metal sites. ZJNU-119Cu exhibits a high methane adsorption capacity (58.2 cm3·g-1) at 298 K and 0.1 MPa and excellent CH4/N2 separation performance under dynamic conditions. Density-functional theory calculations combined with grand canonical Monte Carlo simulation theory reveal the interaction mechanism for the uncoordinated carboxylic acid oxygen atoms and open metal sites in ZJNU-119Cu with CH4. The gas adsorption isotherms, heat of adsorption calculations, and breakthrough separation experiments indicate that this MOF is a very promising adsorbent for CH4/N2 separation.
    In-situ construction of morphology-controllable flower-shaped lignin-derived carbon/ZnO composite for efficient photocatalytic degradation of organic dyes
    Zhengtao Wei, Xiaofei Wang, Xuliang Lin, Xueqing Qiu
    中国化学工程学报. 2025, 79(3):  241-251.  doi:10.1016/j.cjche.2024.11.010
    摘要 ( 16 )   PDF (14531KB) ( 10 )  
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    The emission of organic pollutants from the dye industry and medical treatment represents a significant threat to the quality of water resources and human health. The development of green, environmentally friendly and efficient photocatalysts for the removal of organic pollutants from the environment is of paramount importance in addressing these issues. Flower-like lignin-derived carbon (LC)/zinc oxide (ZnO) composites with controllable morphology were synthesized via a direct precipitation method. In this study, alkali lignin was employed as an anionic active agent to alter the molecular arrangement on the liquid surface during the synthesis reaction and to reduce the surface tension between mixtures, thereby forming a special stacked morphology, which was then used for the highly efficient removal of methylidene blue (MB) and tetracycline hydrochloride (TCH) in water under different light conditions. The formation mechanism of LC/ZnO and the degradation characteristics under different reaction conditions were investigated. The loading of LC can form composites with large specific surface area and rich porous structure. In addition, with the help of lignin, the morphology of ZnO was changed from a rod-like structure to a lamellar structure, and LC could effectively reduce the band gap of ZnO, which could improve the electron transfer rate in the photocatalytic process. The ·O2- and ·OH radicals generated under photoexcitation promoted the decomposition of pollutants. This study presents a simple, economical, and scalable method for the application of photocatalysts and explores new ways for the high-value application of industrial lignin.
    Synthesis of a porous organic polymer via click reaction for efficient CH4/C2H6/C3H8 separation
    Xun Wang, Tianjian Lun, Changbin Xu, Haolong Zheng, Daofei Lv, Xin Chen, Jian Yan, Junjie Peng, Feng Xu, Zewei Liu
    中国化学工程学报. 2025, 79(3):  252-259.  doi:10.1016/j.cjche.2024.11.013
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    Adsorptive separation holds important prospect for the challenging recovery of C2H6 and C3H8 from natural gas and the separation efficiency is primarily determined by a high-performance adsorbent. In this work, we reported the synthesis of a novel porous organic polymer, FOSU-POP-1 for the separation of CH4/C2H6/C3H8. The FOSU-POP-1 was synthesized from tetrakis(4-azidophenyl)methane and 1,3,5-triethynylbenzene via click reaction with a Brunauer–Emmett–Teller (BET) surface area of 1038 m2·g-1. Exhibiting stronger affinity towards C3H8 and C2H6 than CH4, 2.85 mmol·g-1 for C3H8 and 2.14 mmol·g-1 for C2H6 were achieved on the FOSU-POP-1 at 0.1 MPa, 298 K, with an ideal adsorbed solution theory selectivity of 227 for C3H8/CH4. The breakthrough experiment confirmed the good dynamic separation performance and recyclability of FOSU-POP-1 for CH4/C2H6/C3H8 ternary mixture. The density functional theory calculation further revealed that the N atom in triazole ring interacted strongly with the C3H8 and C2H6. This work highlighted the promising capability of FOSU-POP-1 for efficiently separating CH4/C2H6/C3H8 mixture.
    Noncovalently functionalized organic graphene aerogel composite for high-performance proton storage
    Jing He, Maoding Cheng, Qinglong Jiang, Subramania Angaiah, Minjie Shi, Chao Yan
    中国化学工程学报. 2025, 79(3):  260-268.  doi:10.1016/j.cjche.2024.11.018
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    Although organic compounds are considered to be promising electrode materials with their remarkable characteristics such as diverse structures, design controllability, and environmental friendliness, their low charge-transfer capability and limited cycling durability hinder their application in aqueous proton batteries. Herein, we prepared a noncovalent phenazine-based graphene aerogel (H/G) composite for aqueous proton storage, which is realized by redox-active Hexaazatrinaphthalene (HATN) organic compound combined with conductive reduced graphene oxide (rGO). The integration of rGO into HATN not only effectively optimizes the electronic structure of the H/G composite to enhance its electrochemical activity, but also the favorable noncovalent π–π interaction existed between HATN and rGO provides a stable structure for fast electron transportation. The obvious electron transfer in the aerogel composite promotes fast and reversible redox reactions occurred with the imino-active HATN in the composite electrode for proton uptake/removal in an aqueous acidic electrolyte, which are demonstrated by in-situ Fourier transform infrared (FTIR) investigation, theoretical calculations and experimental measurements. Therefore, it can deliver a fast, stable and efficient aqueous proton storage behavior with a large specific capacity of 274 mA·h·g-1 and considerable calendar life with ~100% capacity retention after 3000 cycles, surpassing previously reported proton-based organic electrodes in aqueous acidic electrolytes. Furthermore, an outstanding soft-package aqueous proton (APB) has been fabricated with considerable long-term cycling stability.