Pub Date : 2025-04-17DOI: 10.1016/j.ces.2025.121688
Miao Wang, Chen Mou, Kai Wang, Wenjun Wang, Zhenyue Zhang, Ruan Chi
The rapid development of electrical vehicle urgently requires high-performance Li-ion battery that can operate over a wide temperature range. Herein, disodium hydrogen phosphate dodecahydrate encapsulated with silica were embedded to polyvinylidene fluoride as DHPD@SiO2/PVDF (DSP) membrane. The DSP based cell exhibited superior average discharge capacity (132 mAhg−1) and coulombic efficiency (96%) under room temperature as the silica shell in nanocapsules could enhance electrolyte affinity, separator porosity and mechanical strength to reduce interfacial resistance and increase Li-ion conductivity. Furthermore, the DSP membrane is leakage-proof with a comparable latent heat due to the synergistic effect between porous silica and hydrophobic PVDF. When battery discharged in cold environment, heat release from hydrate salt solidification could mitigate the damage to alleviate discharge capacity degradation by 57.7%. The present design of separator that integrating electrochemical properties promotion and low-temperature thermal management provides a novel and efficient strategy to enhance wide-temperature-range performance of battery.
{"title":"Phase change nanocapsules filled separator for wide-temperature-range performance enhancement of Li-ion battery","authors":"Miao Wang, Chen Mou, Kai Wang, Wenjun Wang, Zhenyue Zhang, Ruan Chi","doi":"10.1016/j.ces.2025.121688","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121688","url":null,"abstract":"The rapid development of electrical vehicle urgently requires high-performance Li-ion battery that can operate over a wide temperature range. Herein, disodium hydrogen phosphate dodecahydrate encapsulated with silica were embedded to polyvinylidene fluoride as DHPD@SiO<sub>2</sub>/PVDF (DSP) membrane. The DSP based cell exhibited superior average discharge capacity (132 mAhg<sup>−1</sup>) and coulombic efficiency (96%) under room temperature as the silica shell in nanocapsules could enhance electrolyte affinity, separator porosity and mechanical strength to reduce interfacial resistance and increase Li-ion conductivity. Furthermore, the DSP membrane is leakage-proof with a comparable latent heat due to the synergistic effect between porous silica and hydrophobic PVDF. When battery discharged in cold environment, heat release from hydrate salt solidification could mitigate the damage to alleviate discharge capacity degradation by 57.7%. The present design of separator that integrating electrochemical properties promotion and low-temperature thermal management provides a novel and efficient strategy to enhance wide-temperature-range performance of battery.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"30 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-17DOI: 10.1016/j.ces.2025.121687
Guenther Carlos C. Viana , Marina Ratova , Artemis E. Dimopoulou , James Redfern , Kris O’Dowd , Peter J. Kelly , Suresh C. Pillai , Camila C. Amorim
This paper investigates the production of bismuth vanadate (BiVO4) thin film for photocatalytic water treatment, verifying the effect of operational parameters for BiVO4 thin film production by magnetron sputtering. The samples were characterized and through photocatalytic assessment, the BiVO4 optimal production condition was determined as being 4 mTorr of pressure, 100 kHz of pulse frequency, 90 % of duty cycle, and 2 h of deposition time. The BiVO4 antimicrobial proprieties were assessed following the British Standard ISO 27447:2009 with E. coli. Antimicrobial activity was observed under visible light, resulting in values under the detection limit (<LD) within 24 h. The material showed activity in the dark, achieving values < LD within 48 h. According to ISO 10993–5:2009, different cytotoxicity levels in humane intestinal cells were observed within the tested concentrations range. This antimicrobial activity is unprecedented, indicating a significant opportunity for advancement in disinfection and offering a safe alternative to conventional water treatment.
{"title":"BiVO4 thin films design via magnetron sputtering for water treatment: Antimicrobial activity, photocatalytic efficiency, and toxicity assessment","authors":"Guenther Carlos C. Viana , Marina Ratova , Artemis E. Dimopoulou , James Redfern , Kris O’Dowd , Peter J. Kelly , Suresh C. Pillai , Camila C. Amorim","doi":"10.1016/j.ces.2025.121687","DOIUrl":"10.1016/j.ces.2025.121687","url":null,"abstract":"<div><div>This paper investigates the production of bismuth vanadate (BiVO<sub>4</sub>) thin film for photocatalytic water treatment, verifying the effect of operational parameters for BiVO<sub>4</sub> thin film production by magnetron sputtering. The samples were characterized and through photocatalytic assessment, the BiVO<sub>4</sub> optimal production condition was determined as being 4 mTorr of pressure, 100 kHz of pulse frequency, 90 % of duty cycle, and 2 h of deposition time. The BiVO<sub>4</sub> antimicrobial proprieties were assessed following the British Standard ISO 27447:2009 with <em>E. coli</em>. Antimicrobial activity was observed under visible light, resulting in values under the detection limit (<LD) within 24 h. The material showed activity in the dark, achieving values < LD within 48 h. According to ISO 10993–5:2009, different cytotoxicity levels in humane intestinal cells were observed within the tested concentrations range. This antimicrobial activity is unprecedented, indicating a significant opportunity for advancement in disinfection and offering a safe alternative to conventional water treatment.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121687"},"PeriodicalIF":4.1,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-17DOI: 10.1016/j.ces.2025.121685
Luciano D. Paolinelli, Kushal Singla, Christian Canto, Faisal M. Alabbas, Omair Alsaif
Multiple problems are associated with the formation of stationary solids deposits in pipes transporting liquids such as plugging, and concerns related to under deposit microbial activity and electrochemical degradation of metallic pipe walls. The latter is of importance when assessing internal corrosion risk in pipelines transporting hydrocarbon products along with small amounts of mineral sediment. In this context, operational experience and experimental observations have suggested that critical deposition velocities in turbulent flow tend to increase with the viscosity of the carrier fluid. Although some discussion on potential explanations of this phenomenon is available in the literature, no explicit analytical model has been offered yet to correctly contemplate this effect on the prediction of deposition velocities. This study introduces a new mechanistic approach for the problem of deposition velocity. Two analytical approximations for deposition velocity in turbulent liquid-solids pipe flow are derived for heterogeneous and homogeneous solids transport with low solids concentrations (e.g., < 10 %). The new model shows very good performance against experimental data in a wide range of pipe diameters, solids concentrations, solids densities and mean sizes, and liquid densities and viscosities, and provide new insights into the effect of the latter parameter.
{"title":"A new mechanistic perspective on the prediction of deposition velocity in turbulent liquid-solids pipe flow","authors":"Luciano D. Paolinelli, Kushal Singla, Christian Canto, Faisal M. Alabbas, Omair Alsaif","doi":"10.1016/j.ces.2025.121685","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121685","url":null,"abstract":"Multiple problems are associated with the formation of stationary solids deposits in pipes transporting liquids such as plugging, and concerns related to under deposit microbial activity and electrochemical degradation of metallic pipe walls. The latter is of importance when assessing internal corrosion risk in pipelines transporting hydrocarbon products along with small amounts of mineral sediment. In this context, operational experience and experimental observations have suggested that critical deposition velocities in turbulent flow tend to increase with the viscosity of the carrier fluid. Although some discussion on potential explanations of this phenomenon is available in the literature, no explicit analytical model has been offered yet to correctly contemplate this effect on the prediction of deposition velocities. This study introduces a new mechanistic approach for the problem of deposition velocity. Two analytical approximations for deposition velocity in turbulent liquid-solids pipe flow are derived for heterogeneous and homogeneous solids transport with low solids concentrations (e.g., < 10 %). The new model shows very good performance against experimental data in a wide range of pipe diameters, solids concentrations, solids densities and mean sizes, and liquid densities and viscosities, and provide new insights into the effect of the latter parameter.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"30 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-17DOI: 10.1016/j.ces.2025.121661
Rodney Marcelo do Nascimento , Joao Elias F.S. Rodrigues , Adriano de Vasconcellos , Nathália Freire , Daniela A Monteiro , Camila Baltazar , Joao Pedro Flores , Marta Elisa Rosso Dotto , Ivan Helmuth Bechtold , Jesus López-Sánchez , Lidia Martínez , Yves Huttel
Medical tubes used in life-saving procedures, such as catheterization, and angioplasty are vital tools in modern healthcare, but they often fall short in one critical area: hydrophilicity. Poor surface lubricity leads to increased friction, causing patient discomfort and complications, and raising significant concerns for both clinicians and patients. The physical and chemical properties of these surfaces are key to enhancing hydrophilicity, yet current commercial coatings, long considered the gold standard, are now under regulatory scrutiny due to potential toxicities. In the present study, we introduce a breakthrough method to evaluating and improving medical tube coatings. Through a novel combination of contact angle measurements and advanced microscopy-spectroscopy techniques, we provide the first comprehensive analysis of the physicochemical parameters that govern surface performance and fundamental principles with a view to specific applications. Our findings not only expose the chemical limitations of the current coatings but also identify critical factors that enhance surface-free energy, drastically boosting hydrophilicity. For the first time, we quantify depinning forces − interfacial interactions between tube surfaces and liquids during medical procedures − linking this physical quantity to coating performance. This innovative framework delivers actionable insights for the design of next-generation, highly hydrophilic coatings that promise to transform the safety and comfort of invasive medical devices. Our work sets a new standard for the future of medical device surface engineering.
{"title":"A novel framework for evaluating the surface free energy and depinning forces of invasive medical tubes","authors":"Rodney Marcelo do Nascimento , Joao Elias F.S. Rodrigues , Adriano de Vasconcellos , Nathália Freire , Daniela A Monteiro , Camila Baltazar , Joao Pedro Flores , Marta Elisa Rosso Dotto , Ivan Helmuth Bechtold , Jesus López-Sánchez , Lidia Martínez , Yves Huttel","doi":"10.1016/j.ces.2025.121661","DOIUrl":"10.1016/j.ces.2025.121661","url":null,"abstract":"<div><div>Medical tubes used in life-saving procedures, such as catheterization, and angioplasty are vital tools in modern healthcare, but they often fall short in one critical area: hydrophilicity. Poor surface lubricity leads to increased friction, causing patient discomfort and complications, and raising significant concerns for both clinicians and patients. The physical and chemical properties of these surfaces are key to enhancing hydrophilicity, yet current commercial coatings, long considered the gold standard, are now under regulatory scrutiny due to potential toxicities. In the present study, we introduce a breakthrough method to evaluating and improving medical tube coatings. Through a novel combination of contact angle measurements and advanced microscopy-spectroscopy techniques, we provide the first comprehensive analysis of the physicochemical parameters that govern surface performance and fundamental principles with a view to specific applications. Our findings not only expose the chemical limitations of the current coatings but also identify critical factors that enhance surface-free energy, drastically boosting hydrophilicity. For the first time, we quantify depinning forces − interfacial interactions between tube surfaces and liquids during medical procedures − linking this physical quantity to coating performance. This innovative framework delivers actionable insights for the design of next-generation, highly hydrophilic coatings that promise to transform the safety and comfort of invasive medical devices. Our work sets a new standard for the future of medical device surface engineering.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121661"},"PeriodicalIF":4.1,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-17DOI: 10.1016/j.ces.2025.121697
Qinghuang Huang , Pinjing Yao , Wangyang Li , Lihui Chen , Yijia Jian , Jixi Chen , Huagui Zhang , Xinghui Wang
The rapid evolution of miniaturized portable and wearable electronics has significantly intensified the demand for miniature energy storage devices featuring high energy density, cost-effective fabrication, and scalable manufacturing. 3D printing of energy storage electrodes provides new possibilities for meeting these emerging needs. Herein, we present the development of 3D-printed planar asymmetric quasi-solid-state micro-supercapacitors (MSCs) with high areal energy density, utilizing cobalt hexacyanoferrate (CoHCF) as the positive electrode and activated carbon (AC) as the negative electrode. The as-prepared MSCs exhibit a broad operating potential window of 1.5 V and exceptional areal energy and power densities of 415.8 μWh cm−2 and 7.5 mW cm−2, respectively, along with an impressive cycling retention rate of 104.9 % even after 15,000 cycles. Furthermore, the printed MSCs display excellent deformation-tolerant ability and integrability. These results highlight the potential of CoHCF//AC asymmetric MSCs as promising candidates for miniature, flexible, and integrable energy storage applications.
小型化便携式和可穿戴电子产品的快速发展大大增加了对具有高能量密度、高成本效益制造和可扩展制造的微型储能设备的需求。3D打印储能电极为满足这些新兴需求提供了新的可能性。本文以六氰高铁酸钴（CoHCF）为正极，活性炭（AC）为负极，开发了具有高面能量密度的3d打印平面非对称准固态微型超级电容器（MSCs）。制备的MSCs具有1.5 V的宽工作电位窗口，面能和功率密度分别为415.8 μWh cm - 2和7.5 mW cm - 2，即使在15000次循环后，循环保持率仍达到104.9 %。此外，打印的MSCs具有良好的抗变形能力和可整合性。这些结果突出了CoHCF//AC不对称MSCs作为微型、柔性和可集成储能应用的有希望的候选者的潜力。
{"title":"3D-printed cobalt hexacyanoferrate-based asymmetric micro-supercapacitors with ultrahigh areal energy density","authors":"Qinghuang Huang , Pinjing Yao , Wangyang Li , Lihui Chen , Yijia Jian , Jixi Chen , Huagui Zhang , Xinghui Wang","doi":"10.1016/j.ces.2025.121697","DOIUrl":"10.1016/j.ces.2025.121697","url":null,"abstract":"<div><div>The rapid evolution of miniaturized portable and wearable electronics has significantly intensified the demand for miniature energy storage devices featuring high energy density, cost-effective fabrication, and scalable manufacturing. 3D printing of energy storage electrodes provides new possibilities for meeting these emerging needs. Herein, we present the development of 3D-printed planar asymmetric quasi-solid-state micro-supercapacitors (MSCs) with high areal energy density, utilizing cobalt hexacyanoferrate (CoHCF) as the positive electrode and activated carbon (AC) as the negative electrode. The as-prepared MSCs exhibit a broad operating potential window of 1.5 V and exceptional areal energy and power densities of 415.8 μWh cm<sup>−2</sup> and 7.5 mW cm<sup>−2</sup>, respectively, along with an impressive cycling retention rate of 104.9 % even after 15,000 cycles. Furthermore, the printed MSCs display excellent deformation-tolerant ability and integrability. These results highlight the potential of CoHCF//AC asymmetric MSCs as promising candidates for miniature, flexible, and integrable energy storage applications.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121697"},"PeriodicalIF":4.1,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-17DOI: 10.1016/j.ces.2025.121671
Dongqing Pan
Deposition rate is a challenge in Atomic Layer Deposition (ALD) due to its atomic fashion of depositing materials on substrate surface. TiO2 thin film is one of the most deposited materials by ALD due to its desirable properties. Design of Experiments (DOE) is a powerful method for studying ALD processes, but it has not been extensively adopted by ALD researchers. This study employed a 24 full factorial DOE to analyze the effects of deposition temperature, inert gas flow rate, pulsing time, and purging time on TiO2 thin film growth rate by thermal ALD using TDMAT and water. Statistical analysis identified deposition temperature and purging time as the most significant factors while pulsing time was mildly significant, and the gas flow rate was nonsignificant. A mild interaction was found between temperature and purging time. Optimal condition was identified at 150 °C temperature, 10 s purging, and 600/60 ms pulsing to increase the deposition rate.
{"title":"A systematic investigation and statistical analysis of thermal Atomic Layer Deposition (ALD) process parameters on TiO2 thin film deposition rate using designed experiments","authors":"Dongqing Pan","doi":"10.1016/j.ces.2025.121671","DOIUrl":"10.1016/j.ces.2025.121671","url":null,"abstract":"<div><div>Deposition rate is a challenge in Atomic Layer Deposition (ALD) due to its atomic fashion of depositing materials on substrate surface. TiO<sub>2</sub> thin film is one of the most deposited materials by ALD due to its desirable properties. Design of Experiments (DOE) is a powerful method for studying ALD processes, but it has not been extensively adopted by ALD researchers. This study employed a 2<sup>4</sup> full factorial DOE to analyze the effects of deposition temperature, inert gas flow rate, pulsing time, and purging time on TiO<sub>2</sub> thin film growth rate by thermal ALD using TDMAT and water. Statistical analysis identified deposition temperature and purging time as the most significant factors while pulsing time was mildly significant, and the gas flow rate was nonsignificant. A mild interaction was found between temperature and purging time. Optimal condition was identified at 150 °C temperature, 10 s purging, and 600/60 ms pulsing to increase the deposition rate.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121671"},"PeriodicalIF":4.1,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846745","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Accurate modeling of emulsification processes within Population Balance Models (PBMs) for the prediction of the droplet size distribution (DSD) requires reliable identification of the breakage frequency kernel. This study investigates the identifiability and sensitivity of PBM parameters, model selection and dataset selection for emulsification, under a wide range of operating conditions characterized by Reynolds of the dispersed phase number and the Weber number. Frequentist and Bayesian optimization approaches are employed to estimate the parameters. The Bayesian approach permits also to quantify uncertainty distributions. Sensitivity and identifiability analyses are then conducted. Using a dataset based on fractional factorial experimental design is found to be satisfactory to identify parameter subsets that are robust and widely generalizable. The methodology also allows discrimination between the available breakage kernels based on their description of the experimental observations. This work provides a systematic methodology for ensuring reliable PBM application for emulsification processes.
{"title":"A systematic methodology for robust identification of droplet breakage kernels for emulsification processes","authors":"Kristy Touma , Noureddine Lebaz , Gürkan Sin , Nida Sheibat-Othman","doi":"10.1016/j.ces.2025.121699","DOIUrl":"10.1016/j.ces.2025.121699","url":null,"abstract":"<div><div>Accurate modeling of emulsification processes within Population Balance Models (PBMs) for the prediction of the droplet size distribution (DSD) requires reliable identification of the breakage frequency kernel. This study investigates the identifiability and sensitivity of PBM parameters, model selection and dataset selection for emulsification, under a wide range of operating conditions characterized by Reynolds of the dispersed phase number and the Weber number. Frequentist and Bayesian optimization approaches are employed to estimate the parameters. The Bayesian approach permits also to quantify uncertainty distributions. Sensitivity and identifiability analyses are then conducted. Using a dataset based on fractional factorial experimental design is found to be satisfactory to identify parameter subsets that are robust and widely generalizable. The methodology also allows discrimination between the available breakage kernels based on their description of the experimental observations. This work provides a systematic methodology for ensuring reliable PBM application for emulsification processes.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121699"},"PeriodicalIF":4.1,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846746","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-17DOI: 10.1016/j.ces.2025.121683
Chi Zhang , Yongjian Wang , Shihua Li , Xisong Chen
This study presents a novel root cause diagnosis algorithm for steel production that combines the Peter Clark (PC) algorithm and the Discrete Random Genetic-Particle Swarm Optimization (DRGAPSO) algorithm. This synthesized approach combines prior knowledge and preserves some coupling between variables to more accurately reflect real-world production scenarios. The prior knowledge is coded into the PC algorithm, while the DRGAPSO algorithm partially breaks through the limitations of the causal relationships obtained by the PC algorithm due to the addition of stochastic operators, refining these causal relationships to create a complete Bayesian network containing correlations. The propagation probabilities between variables are then calculated to trace the fault propagation path. The method was validated using real-world data from Huaxi Iron and Steel Co. to generate visualized fault tracking paths to demonstrate its effectiveness. The proposed method significantly outperforms other similar schemes in terms of structural scoring, and the comparison of the visualization results further highlights the reliability of the proposed method in root cause analysis of faults, making it an important tool for improving the quality of steel production products.
本文提出了一种结合Peter Clark （PC）算法和离散随机遗传粒子群优化（DRGAPSO）算法的钢铁生产根本原因诊断算法。这种综合方法结合了先验知识，并保留了变量之间的一些耦合，以更准确地反映实际生产场景。将先验知识编码到PC算法中，DRGAPSO算法由于加入了随机算子，部分突破了PC算法获得因果关系的局限性，对这些因果关系进行了细化，形成了包含关联的完整贝叶斯网络。然后计算变量间的传播概率，跟踪故障传播路径。利用华西钢铁的实际数据对该方法进行了验证，生成了可视化的故障跟踪路径，验证了该方法的有效性。该方法在结构评分方面明显优于其他同类方案，可视化结果的对比进一步凸显了该方法在故障根本原因分析中的可靠性，是提高钢铁生产产品质量的重要工具。
{"title":"Root cause diagnosis in process industry via Bayesian network enhanced by prior knowledge and randomized optimization","authors":"Chi Zhang , Yongjian Wang , Shihua Li , Xisong Chen","doi":"10.1016/j.ces.2025.121683","DOIUrl":"10.1016/j.ces.2025.121683","url":null,"abstract":"<div><div>This study presents a novel root cause diagnosis algorithm for steel production that combines the Peter Clark (PC) algorithm and the Discrete Random Genetic-Particle Swarm Optimization (DRGAPSO) algorithm. This synthesized approach combines prior knowledge and preserves some coupling between variables to more accurately reflect real-world production scenarios. The prior knowledge is coded into the PC algorithm, while the DRGAPSO algorithm partially breaks through the limitations of the causal relationships obtained by the PC algorithm due to the addition of stochastic operators, refining these causal relationships to create a complete Bayesian network containing correlations. The propagation probabilities between variables are then calculated to trace the fault propagation path. The method was validated using real-world data from Huaxi Iron and Steel Co. to generate visualized fault tracking paths to demonstrate its effectiveness. The proposed method significantly outperforms other similar schemes in terms of structural scoring, and the comparison of the visualization results further highlights the reliability of the proposed method in root cause analysis of faults, making it an important tool for improving the quality of steel production products.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121683"},"PeriodicalIF":4.1,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-17DOI: 10.1016/j.ces.2025.121684
Zhiyong Jia, Xiankun Shen, Xiaocheng Lan, Tiefeng Wang
A multiscale method was developed to model 3D industrial-scale radial flow moving bed reactors (RFMBRs) with computational fluid dynamics (CFD). The simulations were validated using experimental data, demonstrating an error of less than 5%. The hydrodynamics of industrial RFMBRs were studied for four configurations in terms of the pressure drop profile, gas flow distribution, and effects of porosity and bed voidage. It was found that two π-configurations exhibited a better distribution uniformity, while the centrifugal-z showed the worst. The end effect was attributed to the non-perforated zone of the center pipe, with the non-uniformity index (NI) reduced by 70% when decreasing the non-perforated height to zero for centripetal-π configuration. Increasing the porosity of the perforated plate or decreasing the bed voidage significantly improves gas flow uniformity. Additionally, porosity optimization can greatly improve the flow uniformity, achieving a NI below 0.04 for centrifugal-z configuration and meeting the requirements for industrial reactors.
{"title":"Industrial-scale radial flow moving bed reactors: A multiscale modeling perspective","authors":"Zhiyong Jia, Xiankun Shen, Xiaocheng Lan, Tiefeng Wang","doi":"10.1016/j.ces.2025.121684","DOIUrl":"10.1016/j.ces.2025.121684","url":null,"abstract":"<div><div>A multiscale method was developed to model 3D industrial-scale radial flow moving bed reactors (RFMBRs) with computational fluid dynamics (CFD). The simulations were validated using experimental data, demonstrating an error of less than 5%. The hydrodynamics of industrial RFMBRs were studied for four configurations in terms of the pressure drop profile, gas flow distribution, and effects of porosity and bed voidage. It was found that two π-configurations exhibited a better distribution uniformity, while the centrifugal-z showed the worst. The end effect was attributed to the non-perforated zone of the center pipe, with the non-uniformity index (<em>NI</em>) reduced by 70% when decreasing the non-perforated height to zero for centripetal-π configuration. Increasing the porosity of the perforated plate or decreasing the bed voidage significantly improves gas flow uniformity. Additionally, porosity optimization can greatly improve the flow uniformity, achieving a <em>NI</em> below 0.04 for centrifugal-z configuration and meeting the requirements for industrial reactors.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121684"},"PeriodicalIF":4.1,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846747","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-04-16DOI: 10.1016/j.ces.2025.121686
Ziyang Xu, Liang Chen, Yaohui Zhang, Jiaying Xing, Chunbo Wang
Nickel-based catalysts are widely employed in CO2 methanation, but their effectiveness at low temperatures remains challenging. Herein, a series of Mn-promoted Ni/γ-Al2O3 catalyst (xMn-NA) for CO2 methanation at low-temperature was developed, and the promoting mechanisms were clarified. The optimal 1Mn-NA catalyst exhibited 88.9 % CO2 conversion and nearly 100 % CH4 selectivity at a temperature as low as 220 °C. A series of characterization experiments suggested that incorporation of Mn into Ni-based catalyst modified the surface properties, promoting CO2 adsorption at medium basic sites, improving the catalyst’s reducibility, and enhancing H2 adsorption/spillover, thereby improving the low-temperature activity. Furthermore, in situ DRIFTS experiments and theoretical calculations revealed that the formate route was the dominant reaction pathway, with Mn facilitating the formation of key intermediate HCOO* species, consequently enhancing the CO2 methanation activity. With its excellent low-temperature performance, the 1Mn-NA catalyst showcases great potential for scale-up applications in CO2 utilization.
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