The Chinese Journal of Process Engineering

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The Chinese Journal of Process Engineering. 2026, 26(10): 0.

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Research progress in computational chemistry on environmental fate and degradation mechanism of PFAS

Xiaopei WU Meijuan CAO Haining KANG Qiaole SONG Luyao PEI Yaohui WANG Ji YANG Dongdong QIU Yun XIANG Hongwei LI Yuanbin SHE

The Chinese Journal of Process Engineering. 2026, 26(10): 1051-1068. DOI: 10.12034/j.issn.1009-606X.225327

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Perfluorinated and polyfluorinated alkyl substances (PFAS) are widely used in non-stick pans coating, firefighting foams, waterproof products, etc. due to the strong chemical and thermal stability of the C-F bond. However, their resistance to degradation has also caused global environmental pollution issues. This work reviews the environmental fate of PFAS, including the origin of pollution since industrialization in the mid-20th century, the characteristics of global pollution distribution, multi-media migration mechanisms, as well as the limitations of conventional treatment technologies in terms of efficiency, cost and secondary pollution. Focusing on computational chemistry methodologies, this review provides a comprehensive elaboration on the diverse applications of these approaches, which encompass not only the in-depth analysis of the electronic structures and fundamental reaction mechanisms of PFAS but also investigations into their intricate interactions with various environmental matrices as well as the simulation of their dynamic molecular motions. Building on the above insights, this work further discusses the research progress in data driven material design (high-throughput screening and machine learning-based prediction of adsorption capacity and catalytic activity) and intelligent analysis of degradation pathways (reaction network modeling and catalyst active site optimization), as well as their value in the development of efficient adsorption materials and degradation technologies. Combining multiscale model coupling, experimental and simulation closed-loop verification, and other interdisciplinary directions, this work systematically analyzes the adsorption mechanism, structural destruction pathways, and bioaccumulation patterns of PFAS. Finally, the prospects of computational chemistry and multidisciplinary integration for the development of intelligent monitoring and high efficiency treatment technologies are envisioned: computational chemistry can overcome the limitations of long cycle times and high costs inherent in traditional experiments and accurately elucidate the molecular properties and reaction mechanisms of PFAS; meanwhile, data-driven material design and intelligent analytical methods can accelerate the research and development of PFAS remediation materials and degradation technologies. Thus, the deep integration of computational chemistry and multiple disciplines represents a core strategy for achieving efficient prevention and control as well as precise risk assessment of PFAS, offering systematic theoretical support and technical references for relevant studies.

Modeling and prediction of particle breakage behavior in spiral jet mill based on CFD-DEM

Funing ZHANG Shaohua DU Qiang ZHOU

The Chinese Journal of Process Engineering. 2026, 26(10): 1069-1078. DOI: 10.12034/j.issn.1009-606X.225328

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As a highly efficient ultrafine grinding equipment, the spiral jet mill has been widely applied in the fields of chemical engineering, materials, and medicine. Its grinding performance directly determines the quality of the product and the energy consumption level. In the spiral jet mill, the particle breakage behavior is complex and is simultaneously influenced by the collision frequency and collision energy. Therefore, accurately predicting the particle breakage rate and product particle size distribution at different stages of the process is a key prerequisite for studying the performance of the device and evaluating the grinding efficiency. Based on this, this work proposes a coupled simulation and modeling method based on computational fluid dynamics-discrete element method (CFD-DEM). By obtaining the distribution of particle impact energy, it can effectively predict the particle breakage rate and product particle size distribution in the spiral jet mill under long-term operation. This method first statistically obtains the probability density and cumulative distribution of particle collision energy based on the CFD-DEM simulation results. On this basis, a cumulative collision energy sequence of each particle throughout the operation cycle is generated through Monte Carlo random collision simulation. Subsequently, a correlation model between the particle breakage rate and product particle size distribution based on collision frequency and impact energy is established, and the model parameters are calibrated and verified through experimental data. The results show that this method can not only reveal the movement, distribution, and collision details of particles in the grinding chamber but also accurately predict the variation laws of particle breakage rate and particle size distribution under long-term conditions, thereby providing a reliable prediction model and theoretical support for the performance prediction of grinding under different operating conditions and the design optimization and process control of industrial-scale spiral jet mills.

Experimental study on gas-solid flow characteristics in an inverted cone fast fluidized bed reactor

Hao WANG Sulong GENG Jianhong GONG Tongwang ZHANG

The Chinese Journal of Process Engineering. 2026, 26(10): 1079-1089. DOI: 10.12034/j.issn.1009-606X.225322

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Aiming at the residue-to-chemicals (RTC) technology for enhanced light olefin production, and in consideration of its unique reactor structural characteristics, a cold-flow model experimental setup comprising a riser and an inverted cone-shaped fast fluidized bed reactor was established. Within the fast fluidization regime, differential pressure transmitters and fiber-optic particle concentration probes were employed to measure the axial and radial distribution patterns of solid holdup in the inverted cone-shaped fast fluidized bed reactor under different superficial gas velocities and solid circulation rates. The results show that, within the operational range of superficial gas velocities from 2.39 to 3.35 m/s and solid circulation rates from 16.38 to 46.74 kg/(m2?s), the axial solid holdup exhibited a "dilute at the top, dense at the bottom" distribution pattern, while the radial solid holdup displayed a core-annulus structure with higher concentrations near the wall and lower concentrations at the center. As the solid circulation rate increased or the superficial gas velocity decreased, the average solid holdup in the reactor increased, and the non-uniformity of particle distribution intensified. At a particle circulation rate of 15 kg/(m2?s), as the superficial gas velocity increases from 2.39 m/s to 3.35 m/s, the axial non-uniformity index ANI(εs) decreased from 0.661 to 0.378. At an axial height of H=3.45 m, as the particle circulation rate increases from 15.18 kg/(m2?s) to 37.04 kg/(m2?s), the radial non-uniformity index RNI(εs) in the dense phase zone of the lower reactor section increased from 0.210 to 0.256. To improve the axial uniformity of particle distribution in the reactor, catalyst particles were replenished in the upper section. After catalyst supplement, the axial non-uniformity index decreased from 0.485 to 0.376, partially alleviating the "dilute at the top, dense at the bottom" distribution defect, while the average solid holdup in the reactor increased from 0.078 to 0.123. Under the operating conditions of the RTC technology with an average superficial gas velocity of 2~3 m/s, the average solid holdup in the inverted cone-shaped fast fluidized bed reactor was approximately 5.66 times higher than that in the riser reactor, providing favorable conditions for enhancing the catalytic cracking efficiency of heavy oil.

Fault detection in chemical processes based on PPA and DSVDD

Mingting WANG Shun JIANG

The Chinese Journal of Process Engineering. 2026, 26(10): 1090-1099. DOI: 10.12034/j.issn.1009-606X.225263

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Chemical processes typically involve high temperatures, high pressures and toxic media, making effective fault detection critical for operational safety and stability. Such processes are often characterized by complex variable interactions, where mixed Gaussian and non-Gaussian data distributions coexist with significant nonlinear correlations. However, existing methods frequently rely on Gaussian distribution assumptions or adopt a unified processing strategy for variables with mixed distributions. To break through these limitations, a dual-subspace fault detection method based on principal polynomial analysis (PPA) and deep support vector data description (DSVDD) is proposed. First, the process variables are divided into Gaussian and non-Gaussian subspaces according to their normality, which is achieved by the Kolmogorov-Smirnov (K-S) test. Subsequently, in the Gaussian subspace, a PPA model is constructed to extract nonlinear features of Gaussian variables via polynomial mapping; meanwhile, in the non-Gaussian subspace, a DSVDD model is built using a deep neural network to capture nonlinear features of non-Gaussian variables. Finally, the detection statistics from the dual subspaces are fused via Bayesian inference to construct a new comprehensive statistic for fault detection. The method is verified through the Tennessee-Eastman (TE) process, comparing the PPA-DSVDD dual-subspace method with PPA, DSVDD, and their corresponding subspace detection results, as well as with principal component analysis (PCA), independent component analysis (ICA), and the variable distribution-based statistical process monitoring (VDSPM) method. The results demonstrate that the proposed method effectively enhances the fault detection capability of complex chemical processes by addressing distribution differences and nonlinearity problems, offering practical significance for the safe operation of chemical processes.

Focused beam reflectance measurement for monitoring sucrose crystallisation processes and kinetic analysis

Chenglong WANG Xiangyi TANG Yongchun HUANG Kai HUANG Chengdu HUANG Kunming ZHANG

The Chinese Journal of Process Engineering. 2026, 26(10): 1100-1108. DOI: 10.12034/j.issn.1009-606X.225329

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Sucrose is classified as a strategic national reserve resource. As a foodstuff, it rapidly supplies the energy required by the human body, while also serving as a vital industrial raw material. Within the industrial production of sucrose, the crystallisation process constitutes a core stage of sugar manufacturing. By adjusting the addition of seed crystals, the concentration of the sugar solution, the system temperature, and the stirring rate, it is possible to achieve an ideal crystal morphology and particle size distribution. This, in turn, enhances the quality and yield of the final product. Research into the crystallisation characteristics and kinetics of sucrose is of significant importance for improving the efficiency of industrial sugar production, reducing energy consumption, and enhancing product quality. The unique properties of sucrose solutions, such as high viscosity and poor conductivity, limit characterisation methods during crystallisation. Traditional offline sampling techniques struggle to monitor particle changes in real time. However, focused beam reflectance measurement (FBRM) enables direct immersion of the probe into the sugar solution environment to record particle chord length distributions, facilitating real-time monitoring of the crystallisation process. This study employed FBRM for on-line monitoring of sucrose crystallisation. The nucleation process was initiated by adding seed crystals to a low-supersaturated sucrose solution. Real-time recording of variations in sucrose particle chord length distributions during crystallisation was conducted to investigate the effects of varying seed crystal addition amounts, temperatures, supersaturation levels, and stirring speeds on sucrose crystallisation. Statistical analysis of the sucrose particle chord length distribution yielded crystallisation kinetics data, including nucleation and growth rates under specific conditions. These data were fitted to a secondary nucleation empirical equation, thereby enhancing the fundamental dataset for sucrose crystallisation and providing a theoretical foundation for optimising industrial production processes.

Inducing heterogeneous precipitation of antimony-containing phase by rare earth inclusions based on lattice disregistry calculation

Tingting ZHANG Long CHEN Yang LI Ming HUANG Sufen TAO Yunjin XIA Guilin SUN

The Chinese Journal of Process Engineering. 2026, 26(10): 1109-1120. DOI: 10.12034/j.issn.1009-606X.225323

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With the global push for carbon neutrality, electric arc furnace (EAF) steelmaking using scrap steel has emerged as a key green technology in the iron and steel industry. However, the accumulation of residual elements like antimony (Sb) during scrap recycling poses significant challenges, including grain boundary segregation and high-temperature brittleness, which degrade mechanical properties. To address this, this study proposes a novel strategy of "active control" via rare earth (RE) additions to induce heterogeneous precipitation of FeSb phase, shifting from traditional removal methods. Based on the two-dimensional lattice disregistry theory, the crystallographic matching between typical rare earth inclusions (Ce2O3, Ce2O2S, CeS) and the FeSb phase was calculated. The results showed that the disregistry values for Ce2O3 (0001)/FeSb (0001), Ce2O2S (0001)/FeSb (0001), and CeS (111)/FeSb (0001) were 2.22%, 1.53%, and 2.92%, respectively, all below the 12% threshold for effective nucleation. This confirmed that these inclusions can serve as heterogeneous nucleation sites for FeSb. Experimental validations were conducted through vacuum induction melting of steels with varying Ce contents (0~0.041wt%). Inclusion evolution was characterized using scanning electron microscopy (SEM) coupled with energy-dispersive X-ray spectroscopy (EDS). After Ce addition, inclusions transformed from Al-O and MnS to Sb-containing rare earth composite inclusions (e.g., Ce-Sb, Ce-O-Sb). The number of inclusions per unit area increased from 29 #/mm2 (S-1, no Ce) to 137 #/mm2 (S-3, 0.041wt% Ce), while the average size rose from 1.1 μm to 3.1 μm. This effectively reduced soluble Sb content by fixing Sb within inclusions, thereby mitigating grain boundary segregation. Thermodynamic analysis indicated that the oxygen/sulfur activity ratio influenced inclusion type evolution, aligning with the precipitation sequence of Ce2O3, Ce2O2S, and CeS. This work provides a theoretical foundation for controlling Sb precipitation via RE inclusions, offering a viable pathway to enhance the quality of high-scrap-ratio EAF steels and support sustainable steelmaking.

Kinetic study on photocatalytic degradation of methylene blue in a spinning disc reactor with magnetron sputtered TiO₂ thin films

Jie ZHOU Dongxiang WANG Fangyang YUAN Xinjun YANG Jiyun DU Wei YU

The Chinese Journal of Process Engineering. 2026, 26(10): 1121-1134. DOI: 10.12034/j.issn.1009-606X.225315

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In response to the growing need for effective organic dye treatment, this study constructed a supported titanium dioxide (TiO2) photocatalytic degradation system utilizing a spinning disc reactor (SDR). High-quality anatase TiO2 films exhibiting superior catalytic activity were optimized and fabricated onto the disc surface via advanced magnetron sputtering technology. The research systematically investigated the influence of critical operational parameters—specifically disc rotational speed, feed flow rate, initial methylene blue (MB) concentration, and liquid feeding mode—on the degradation performance of MB as a model pollutant. Experimental results demonstrated that the reactor achieved optimal mass transfer and reaction efficiency at a rotational speed of 200 r/min and a feed flow rate of 2.0 L/min. It was observed that excessive rotational speeds (exceeding 200 r/min) had a detrimental effect, inhibiting the degradation reaction. This phenomenon was attributed to liquid film slippage and enhanced light scattering, which collectively reduced photon absorption efficiency. Furthermore, a detailed kinetic analysis revealed distinct response mechanisms for the volumetric reaction rate constant (kappv) and the surface reaction rate constant (kapps). Notably, kapps decreased significantly with the increase in Reynolds number ratio (α), a competitive effect between the inlet scouring effect and disk shear. The substrate renewal induced by inlet scouring effect dominated the mass transfer enhancement. Conversely, kappv was found to be constrained by the dilution effect caused by the increased volume of the liquid film. Based on dimensionless analysis, a robust predictive correlation for the surface reaction rate constant was developed, incorporating both Rein and the rotational Reynolds number (Reω). The model demonstrated high accuracy, with a predictive deviation strictly controlled within ±16%. Ultimately, this study elucidates the complex structure-activity relationships involving liquid film thickness, residence time, wall shear rate, Reynolds number ratio, and photocatalytic efficiency within the SDR. These comprehensive findings provide important theoretical foundations and essential engineering parameters for the intensification of photocatalytic processes in environmental applications.

Research on preparation of high thermal conductivity composite phase change materials using metal foam

Zekai ZHANG Zhenyang YU Jiao LI Chenhao YANG Huaqiang CHU

The Chinese Journal of Process Engineering. 2026, 26(10): 1135-1147. DOI: 10.12034/j.issn.1009-606X.225294

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Phase change materials have shown broad application prospects in thermal management, photothermal conversion, and electrothermal energy storage. However, their generally low thermal conductivity and leakage issues during the solid-liquid phase transition have severely restricted their practical application effects. To overcome these bottlenecks, this work fabricated a vacuum impregnation process, using paraffin as the phase change functional medium, metal foam as the porous support skeleton, and thermal conductivity enhancement structure to prepare high thermal conductivity composite phase change materials. The thermal conductivity and latent heat of phase change of the composite materials were systematically characterized by a laser thermal conductivity meter and a differential scanning calorimeter, respectively, to evaluate their comprehensive heat storage capacity. The research results showed that the introduction of the three-dimensional continuous network structure of copper foam not only constructed an efficient thermal conduction path, significantly enhancing the thermal conductivity of the material, but also effectively restrained the liquid paraffin by means of its pore capillary force and surface tension, preventing liquid leakage. Among them, the copper foam composite phase change material with a pore size of 10 PPI exhibited the best thermal conductivity, with a thermal conductivity as high as 8.747 W/(m?K), which was more than 46 times higher than that of pure paraffin [0.190 W/(m?K)], demonstrating an outstanding thermal conductivity enhancement effect. In practical application scenario tests, this composite phase change material shows excellent thermal regulation and energy storage performance in thermal management, photothermal, and electrothermal systems, with good engineering applicability and significant economic and environmental benefits.

Co-smelting of waste printed circuit boards and copper concentrates: distribution patterns of Sn, Pb, and Zn elements

Yan LIU Yunfeng ZHU Bo LI Yonggang WEI

The Chinese Journal of Process Engineering. 2026, 26(10): 1148-1159. DOI: 10.12034/j.issn.1009-606X.226011

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Waste printed circuit boards (WPCBs) are rich in valuable metals such as copper, tin, lead, and zinc, demonstrating significant resource recovery potential. However, during the pyrometallurgical recovery process, the migration behavior of volatile elements such as Sn, Pb, and Zn directly affects metal recovery efficiency and environmental emissions. This work systematically investigated the effects of key process parameters—including temperature, CaO addition, Fe/SiO2 mass ratio, and oxygen enrichment concentration—on the distribution of Sn, Pb, and Zn among the three phases (gas, slag, and matte phase) during the co-smelting of waste WPCBs with copper concentrate. By combining microscopic characterization with thermodynamic calculations, the occurrence forms and migration mechanisms of these elements in each phase were elucidated. The results showed that Sn was primarily distributed in the gas phase, followed by the slag and matte phases. Pb also preferentially entered the gas phase, followed by the matte and slag phases. Zn was mainly enriched in the slag phase, and then in the gas and matte phases. By adjusting the co-smelting process parameters, the directional migration of target elements could be achieved: the volatilization of Sn and Pb into the gas phase was significantly enhanced with increasing temperature, while controlling the Fe/SiO2 mass ratio and CaO addition within an appropriate range favored the selective enrichment of Zn in the slag phase. Microscopic characterization confirmed that in copper slag, Sn existed as SnO, Pb as PbO, and Zn as ZnFe2O4. In the matte phase, Sn formed intermetallic compounds with Cu, Pb occurred as alloy, and Zn was distributed as ZnS. This study provides experimental evidence and theoretical reference for the targeted control and resource recovery of impurity elements during the co-smelting of WPCBs with copper concentrate.

Solvothermal synthesis of innovative Mn_xFe₃O₄nodular nanoparticles and their ciprofloxacin removal mechanism

Lanyue ZHANG Gang DU Wenhao XU Fujia XU Wei LIAO Hui LI Minghui LI Canhua LI Kang MAO Xiaoyan MENG

The Chinese Journal of Process Engineering. 2026, 26(10): 1160-1172. DOI: 10.12034/j.issn.1009-606X.226006

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A common antibiotic contaminant, ciprofloxacin (CIP), can damage the structural integrity of marine microbial communities, endangering human health as well as the stability of marine ecosystems. Manganese ferrite nodular nanoparticles (MnxFe3O4) possess unique advantages including a high specific surface area, excellent chemical stability, and rapid magnetic separability. Accordingly, their significant potential for CIP removal provides a novel and promising strategy for the growing issue of antibiotic contamination in marine settings. In this study, MnxFe3O4 nodular nanoparticles were successfully synthesized via a solvothermal method, enabling precise regulation of the surface active sites, crystal structure, and morphology of the materials. The CIP removal performance of the synthesized MnxFe3O4 nanoparticles was systematically evaluated, and the key influencing parameters, including solution pH, reaction temperature, and initial CIP concentration, were clarified. Experimental results revealed that MnxFe3O4 exhibited the optimal CIP removal efficiency under the conditions of solution pH 3~9, reaction temperature of 313.15 K, and low-to-moderate initial CIP concentrations. Further adsorption kinetics and adsorption thermodynamics showed that the removal process was dominated by chemical adsorption,which well-fitted the Langmuir isotherm model and pseudo-second-order kinetic model. According to the Langmuir model, the maximum adsorption capacity of MnxFe3O4 for CIP was calculated to be 32 mg/g. Moreover, thermodynamic investigations verified that the adsorption of CIP onto MnxFe3O4 was a spontaneous process. Featuring low preparation cost, environmental friendliness, high efficiency, and stable performance, MnxFe3O4 nanomaterials provide reliable technical support for the efficient remediation of CIP contamination in aqueous environments and hold great practical value for ecological and environmental security protection.

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