Pub Date : 2025-12-01DOI: 10.1016/j.cjche.2025.06.019
Xiangkun Liu , Qihuan Qiu , Bingxu Chen , Yao Shi , Longqin Gu , Xinggui Zhou , Xuezhi Duan
This study develops a CFD-ML integrated framework to achieve multi-objective optimization for the partial oxidation of n-butane to maleic anhydride (MA). A reactor-pellet coupled model was established to investigate the effects of four key operating parameters, revealing that inlet temperature dominates reactor performance by increasing MA yield from 35.0% to 37.6% while sharply raising hotspot temperatures by 42 K. The coupled model was then employed to generate 621 cases for training machine learning models, among which the Gaussian Process Regression (GPR) model exhibits superior accuracy. The GPR model was further integrated with the genetic algorithm to generate Pareto-optimal sets. The results indicate that a critical inflection point is identified on the Pareto front, and once this point is exceeded, even a slight increase in MA yield could lead to a sharp rise in the reactor hotspot temperature, thereby increasing the risk of thermal runaway.
本研究开发了一个CFD-ML集成框架，以实现正丁烷部分氧化制马来酸酐（MA）的多目标优化。建立了反应器-球团耦合模型，研究了4个关键操作参数对反应器性能的影响，结果表明，入口温度对反应器性能起主导作用，将MA产率从35.0%提高到37.6%，同时将热点温度急剧提高42 K。然后利用该耦合模型生成621个案例用于训练机器学习模型，其中高斯过程回归（Gaussian Process Regression， GPR）模型具有较好的准确性。进一步将GPR模型与遗传算法相结合，生成pareto最优集。结果表明，在Pareto前沿存在一个临界拐点，一旦超过该拐点，即使MA产率稍有提高，也可能导致反应器热点温度急剧上升，从而增加热失控的风险。
{"title":"CFD-ML integrated multi-objective optimization for n-butane partial oxidation reactor","authors":"Xiangkun Liu , Qihuan Qiu , Bingxu Chen , Yao Shi , Longqin Gu , Xinggui Zhou , Xuezhi Duan","doi":"10.1016/j.cjche.2025.06.019","DOIUrl":"10.1016/j.cjche.2025.06.019","url":null,"abstract":"<div><div>This study develops a CFD-ML integrated framework to achieve multi-objective optimization for the partial oxidation of <em>n</em>-butane to maleic anhydride (MA). A reactor-pellet coupled model was established to investigate the effects of four key operating parameters, revealing that inlet temperature dominates reactor performance by increasing MA yield from 35.0% to 37.6% while sharply raising hotspot temperatures by 42 K. The coupled model was then employed to generate 621 cases for training machine learning models, among which the Gaussian Process Regression (GPR) model exhibits superior accuracy. The GPR model was further integrated with the genetic algorithm to generate Pareto-optimal sets. The results indicate that a critical inflection point is identified on the Pareto front, and once this point is exceeded, even a slight increase in MA yield could lead to a sharp rise in the reactor hotspot temperature, thereby increasing the risk of thermal runaway.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"88 ","pages":"Pages 53-64"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 : 2025-12-01DOI: 10.1016/j.cjche.2025.07.005
Thanh Tung Nguyen, Van Thanh Hoang
Understanding and predicting droplet breakup is essential in droplet-based microfluidic systems, as it enables precise control over droplet manipulation for various applications. In this study, droplet breakup behavior in a T-junction microchannel is investigated under the influence of microchannel geometry using three-dimensional numerical simulations. A theoretical model is developed based on the balance between surface tension and viscous drag forces acting on the droplet, incorporating the effects of geometric parameters on droplet length. This model predicts the critical Capillary number required for breakup to occur. The theoretical predictions are validated using both previous research data and the present numerical simulations. The results show that the model accurately predicts the transition between breakup and non-breakup regimes. Specifically, an increase in sidearm length ratio inhibits droplet breakup and leads to an asymmetric breakup regime. Furthermore, increasing the outlet-to-inlet width ratio also reduces the likelihood of droplet breakup. These findings provide a predictive framework for understanding and controlling droplet dynamics in microfluidic T-junctions, with potential applications in lab-on-a-chip technologies.
{"title":"Effect of geometry ratios on droplet breakup in a T-junction microchannel: A theoretical predictive model","authors":"Thanh Tung Nguyen, Van Thanh Hoang","doi":"10.1016/j.cjche.2025.07.005","DOIUrl":"10.1016/j.cjche.2025.07.005","url":null,"abstract":"<div><div>Understanding and predicting droplet breakup is essential in droplet-based microfluidic systems, as it enables precise control over droplet manipulation for various applications. In this study, droplet breakup behavior in a T-junction microchannel is investigated under the influence of microchannel geometry using three-dimensional numerical simulations. A theoretical model is developed based on the balance between surface tension and viscous drag forces acting on the droplet, incorporating the effects of geometric parameters on droplet length. This model predicts the critical Capillary number required for breakup to occur. The theoretical predictions are validated using both previous research data and the present numerical simulations. The results show that the model accurately predicts the transition between breakup and non-breakup regimes. Specifically, an increase in sidearm length ratio inhibits droplet breakup and leads to an asymmetric breakup regime. Furthermore, increasing the outlet-to-inlet width ratio also reduces the likelihood of droplet breakup. These findings provide a predictive framework for understanding and controlling droplet dynamics in microfluidic T-junctions, with potential applications in lab-on-a-chip technologies.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"88 ","pages":"Pages 13-20"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 : 2025-12-01DOI: 10.1016/j.cjche.2025.09.011
Jiangbo Xiong , Chunfei Zhou , Qingwen Zhang , Huiwen Gu , Yujuan Huang , Pin Zhang , Min Jiang , Faying Lai , Xiaoping Liu , Huajun Huang
Hydrothermal carbonization (HTC) is a promising technology for the coversion of swine manure (SM) for hydrochars (HCs). Currently, information on the humification of organic matter is limited during the HTC of SM, and its potential correlation with the passivation of heavy metals (HMs) remains unclear, which is crucial referece for the land application of SM-derived HCs. This study systematically investigated the humification of organic matter and the passivation of HMs during the HTC of SM and then explored their intrinsic connection. The HTC treatment can enhance the humification of organic matter, and the HCs obtained at 240 °C had the best humification effect, with the highest content of humus (83.84 mg·g−1versus 41.97 mg·g−1 in SM) and humification rate (28.89% versus 15.73% in SM). Dissolved organic carbons (DOC) and readily oxidized organic carbons (ROC) were more easily degraded in the HTC of SM, and part was further converted into inactive organic carbon. HMs (Cu, Zn, Pb, and Cr) were enriched in HCs, but all HMs were largely passivated. The ecological risk of multi-HMs was reduced from moderate risk in SM to low risk in HCs. The percentages of HMs in exchangeable/acid-soluble forms were positively correlated with the contents of DOC and negatively correlated with the ratio of humic acids to fulvic acids (P < 0.05). It was inferred that the humification of organic matter promoted the passivation of HMs in the HTC of SM. This study provided deeper insights into the humification of organic matter and it's intrinsic correlation with HMs-passivation during the HTC of SM.
{"title":"Humification of organic matter and passivation of heavy metals during the hydrothermal carbonization of swine manure","authors":"Jiangbo Xiong , Chunfei Zhou , Qingwen Zhang , Huiwen Gu , Yujuan Huang , Pin Zhang , Min Jiang , Faying Lai , Xiaoping Liu , Huajun Huang","doi":"10.1016/j.cjche.2025.09.011","DOIUrl":"10.1016/j.cjche.2025.09.011","url":null,"abstract":"<div><div>Hydrothermal carbonization (HTC) is a promising technology for the coversion of swine manure (SM) for hydrochars (HCs). Currently, information on the humification of organic matter is limited during the HTC of SM, and its potential correlation with the passivation of heavy metals (HMs) remains unclear, which is crucial referece for the land application of SM-derived HCs. This study systematically investigated the humification of organic matter and the passivation of HMs during the HTC of SM and then explored their intrinsic connection. The HTC treatment can enhance the humification of organic matter, and the HCs obtained at 240 °C had the best humification effect, with the highest content of humus (83.84 mg·g<sup>−1</sup> <em>versus</em> 41.97 mg·g<sup>−1</sup> in SM) and humification rate (28.89% <em>versus</em> 15.73% in SM). Dissolved organic carbons (DOC) and readily oxidized organic carbons (ROC) were more easily degraded in the HTC of SM, and part was further converted into inactive organic carbon. HMs (Cu, Zn, Pb, and Cr) were enriched in HCs, but all HMs were largely passivated. The ecological risk of multi-HMs was reduced from moderate risk in SM to low risk in HCs. The percentages of HMs in exchangeable/acid-soluble forms were positively correlated with the contents of DOC and negatively correlated with the ratio of humic acids to fulvic acids (<em>P</em> < 0.05). It was inferred that the humification of organic matter promoted the passivation of HMs in the HTC of SM. This study provided deeper insights into the humification of organic matter and it's intrinsic correlation with HMs-passivation during the HTC of SM.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"88 ","pages":"Pages 1-12"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145658750","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The gas transport properties of both single and mixed gas systems including CH4, CO2, N2, C2H6, and helium (He) were investigated using novel polymer membranes fabricated via solution casting from organic solvents. The fluorinated polytriazole polymers were synthesized through a polycondensation method incorporating hexafluoroisopropylidene the main polymer backbone, with various fluorinated aniline derivatives as side chains. It was observed that the bulky fluorinated aniline derivative groups such as 4-fluoroaniline, 2,5-difluoroaniline, 4-bromo-2,5-difluoroaniline, and 2,3,4,5,6-pentafluoroaniline significantly influenced the gas separation performance of the polymer membranes, particularly in terms of permeability and selectivity. The membranes exhibited excellent mechanical stability across a wide range of pure CO2 feed pressures (100–800 psi, 1 psi = 6.895 kPa) without signs of plasticization, highlighting their robustness for high-pressure applications. Additionally, the polymer synthesis process is reproducible and can be readily scaled, with each material displaying high solubility in organic solvents such as dimethyl acetamide, chloroform, and N-methyl pyrrolidone. Compared to gases such as CH4, N2, and C2H6, the newly developed polymer membranes demonstrated superior permeability for CO2 and He under upstream feed pressures of up to 800 psi. These materials represent a completely novel class of polymer membranes tailored for advanced gas purification technologies. Their enhanced separation performance, particularly for CO2 removal and He recovery from natural gas streams at high processing pressures, positions them as promising candidates for industrial applications in gas purification and separation.
{"title":"Novel polytriazole polymer membranes materials developed for the purification and separation of natural gas under high upstream feed pressure","authors":"Husnul Maab , Azra Touheed , Salman Salman , Maaz Khan","doi":"10.1016/j.cjche.2025.06.022","DOIUrl":"10.1016/j.cjche.2025.06.022","url":null,"abstract":"<div><div>The gas transport properties of both single and mixed gas systems including CH<sub>4</sub>, CO<sub>2</sub>, N<sub>2</sub>, C<sub>2</sub>H<sub>6</sub>, and helium (He) were investigated using novel polymer membranes fabricated <em>via</em> solution casting from organic solvents. The fluorinated polytriazole polymers were synthesized through a polycondensation method incorporating hexafluoroisopropylidene the main polymer backbone, with various fluorinated aniline derivatives as side chains. It was observed that the bulky fluorinated aniline derivative groups such as 4-fluoroaniline, 2,5-difluoroaniline, 4-bromo-2,5-difluoroaniline, and 2,3,4,5,6-pentafluoroaniline significantly influenced the gas separation performance of the polymer membranes, particularly in terms of permeability and selectivity. The membranes exhibited excellent mechanical stability across a wide range of pure CO<sub>2</sub> feed pressures (100–800 psi, 1 psi = 6.895 kPa) without signs of plasticization, highlighting their robustness for high-pressure applications. Additionally, the polymer synthesis process is reproducible and can be readily scaled, with each material displaying high solubility in organic solvents such as dimethyl acetamide, chloroform, and <em>N</em>-methyl pyrrolidone. Compared to gases such as CH<sub>4</sub>, N<sub>2</sub>, and C<sub>2</sub>H<sub>6</sub>, the newly developed polymer membranes demonstrated superior permeability for CO<sub>2</sub> and He under upstream feed pressures of up to 800 psi. These materials represent a completely novel class of polymer membranes tailored for advanced gas purification technologies. Their enhanced separation performance, particularly for CO<sub>2</sub> removal and He recovery from natural gas streams at high processing pressures, positions them as promising candidates for industrial applications in gas purification and separation.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"88 ","pages":"Pages 379-397"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734972","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 : 2025-12-01DOI: 10.1016/j.cjche.2025.06.036
Hui Xu, Jincheng Huang, Hong Qi
GO membranes with well-defined sub-nanometer channels are optimal for desalination and wastewater purification. However, the inherent instability of the interlayer structure and the severe trade-off between selectivity and permeability pose a significant challenge for GO membranes to be effectively applied to nanofiltration. Herein, we synthesized a series of PSSNa-GO-EDA/Al2O3 membranes by embedding poly(sodium 4-styrenesulfonate) (PSSNa) into ethylenediamine-crosslinked GO interlayers. The resultant membranes exhibited greater interlayer structures, in which new hydrophilic confined nanostructures were constructed. Effective nanofiltration performance was achieved through electrostatic-induced ion-confined partitioning. The PSSNa-GO-EDA-1/Al2O3 (PGE-1) membrane showed high rejection rates of 86.0% for Na2SO4 and 53.8% for NaCl while maintaining competitive pure water permeance of 10.85 L·m⁻²·h⁻¹·bar⁻¹ (1 bar = 0.1 MPa), which is 12.1 times higher than that of the pristine GO membrane. More importantly, after immersion in pure water for 680 h, this membrane retained commendable separation performance. Overall, our work provides an effective strategy to finely fabricate confined nanostructures in lamellar GO-based nanofiltration membranes featuring excellent separation performance.
{"title":"Graphene oxide framework membranes intercalated by poly(sodium 4-styrenesulfonate) for efficient desalination","authors":"Hui Xu, Jincheng Huang, Hong Qi","doi":"10.1016/j.cjche.2025.06.036","DOIUrl":"10.1016/j.cjche.2025.06.036","url":null,"abstract":"<div><div>GO membranes with well-defined sub-nanometer channels are optimal for desalination and wastewater purification. However, the inherent instability of the interlayer structure and the severe trade-off between selectivity and permeability pose a significant challenge for GO membranes to be effectively applied to nanofiltration. Herein, we synthesized a series of PSSNa-GO-EDA/Al<sub>2</sub>O<sub>3</sub> membranes by embedding poly(sodium 4-styrenesulfonate) (PSSNa) into ethylenediamine-crosslinked GO interlayers. The resultant membranes exhibited greater interlayer structures, in which new hydrophilic confined nanostructures were constructed. Effective nanofiltration performance was achieved through electrostatic-induced ion-confined partitioning. The PSSNa-GO-EDA-1/Al<sub>2</sub>O<sub>3</sub> (PGE-1) membrane showed high rejection rates of 86.0% for Na<sub>2</sub>SO<sub>4</sub> and 53.8% for NaCl while maintaining competitive pure water permeance of 10.85 L·m⁻²·h⁻¹·bar⁻¹ (1 bar = 0.1 MPa), which is 12.1 times higher than that of the pristine GO membrane. More importantly, after immersion in pure water for 680 h, this membrane retained commendable separation performance. Overall, our work provides an effective strategy to finely fabricate confined nanostructures in lamellar GO-based nanofiltration membranes featuring excellent separation performance.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"88 ","pages":"Pages 176-187"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Electrolytic reduction is a crucial process during the pyroprocessing of oxide spent fuel. This paper investigates the effects of different concentrations of Li2O on the properties of the LiCl-UCl3-Li2O molten salt system during electrolytic reduction using first-principles molecular dynamics simulations. The study reveals that increasing Li2O concentration lowers the ion diffusion coefficients of Li+, Cl−, and O2− in the electrolyte, which has negative effect on the transport property of the system. A thorough analysis of the ligand structures formed by various components in the molten salt was conducted, including radial distribution functions and angular distribution functions. The analysis reveals that oxygen ions compete with chloride ions for coordination with cations. This competitive interaction has a significant impact on the coordination between Li-Cl and U-Cl elements, thereby influencing the microstructure. The analysis of electronic structures shows that the addition of Li2O affects the charge transfer among lithium, uranium, and chlorine, impacting the bond strength between anions and cations. Finally, the calculation of redox potential shows that an appropriate concentration of Li2O is beneficial to the electrochemical reduction process. The research results provide a theoretical basis for the design of molten salts in the electrolytic reduction process.
{"title":"Effects of Li2O on the thermodynamic properties of LiCl-UCl3 molten salt: A first-principles molecular dynamics study","authors":"Wentao Zhou, Lve Lin, Yuan Yin, Jia Song, Xinyu Zhang, Yafei Wang","doi":"10.1016/j.cjche.2025.06.035","DOIUrl":"10.1016/j.cjche.2025.06.035","url":null,"abstract":"<div><div>Electrolytic reduction is a crucial process during the pyroprocessing of oxide spent fuel. This paper investigates the effects of different concentrations of Li<sub>2</sub>O on the properties of the LiCl-UCl<sub>3</sub>-Li<sub>2</sub>O molten salt system during electrolytic reduction using first-principles molecular dynamics simulations. The study reveals that increasing Li<sub>2</sub>O concentration lowers the ion diffusion coefficients of Li<sup>+</sup>, Cl<sup>−</sup>, and O<sup>2−</sup> in the electrolyte, which has negative effect on the transport property of the system. A thorough analysis of the ligand structures formed by various components in the molten salt was conducted, including radial distribution functions and angular distribution functions. The analysis reveals that oxygen ions compete with chloride ions for coordination with cations. This competitive interaction has a significant impact on the coordination between Li-Cl and U-Cl elements, thereby influencing the microstructure. The analysis of electronic structures shows that the addition of Li<sub>2</sub>O affects the charge transfer among lithium, uranium, and chlorine, impacting the bond strength between anions and cations. Finally, the calculation of redox potential shows that an appropriate concentration of Li<sub>2</sub>O is beneficial to the electrochemical reduction process. The research results provide a theoretical basis for the design of molten salts in the electrolytic reduction process.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"88 ","pages":"Pages 133-141"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 : 2025-12-01DOI: 10.1016/j.cjche.2025.07.007
Xinyu Liu , Yue Sun , Jing Wen , Tao Jiang , Lan Zhang , Jinchao Yang , Jiayu Dai
The current vanadium extraction process from sodium roasted vanadium slag poses risks such as ammonia pollution. This study proposes a novel calcium-based vanadium extraction and hydrolysis precipitation process, achieving clean and efficient vanadium recovery. The introduction of CaO facilitates the targeted reconstruction and conversion of vanadium and calcium in the solution, forming acid-soluble calcium vanadate intermediates. Under optimal conditions, n(Ca)/n(V) ratio of 1.75, extraction temperature of 90 °C, and extraction time of 90 min, the vanadium extraction ratio reached 99.83%. This process also separates vanadium from sodium and silicon, enabling one-step purification of the vanadium solution. Subsequent sulfuric acid leaching, conducted at pH of 4.0, 90 °C, and 60 min, achieved a vanadium leaching ratio of 99.72%, further separating vanadium from calcium and other impurities. Finally, the purified vanadium solution underwent hydrolysis precipitation at pH of 2.1 and 95 °C for 60 min, achieving a precipitation ratio of 98.69%. The calcined product yielded V2O5 with a purity of 98.60%. Compared to the conventional sodium roasting–water leaching along with ammonium salt precipitation process, this innovative method eliminates ammonia-nitrogen wastewater emissions. This study provides a foundation for the development of new vanadium extraction technologies from vanadium slag.
{"title":"Green extraction of vanadium resources: A process for the preparation of vanadium oxide in an ammonia-free system","authors":"Xinyu Liu , Yue Sun , Jing Wen , Tao Jiang , Lan Zhang , Jinchao Yang , Jiayu Dai","doi":"10.1016/j.cjche.2025.07.007","DOIUrl":"10.1016/j.cjche.2025.07.007","url":null,"abstract":"<div><div>The current vanadium extraction process from sodium roasted vanadium slag poses risks such as ammonia pollution. This study proposes a novel calcium-based vanadium extraction and hydrolysis precipitation process, achieving clean and efficient vanadium recovery. The introduction of CaO facilitates the targeted reconstruction and conversion of vanadium and calcium in the solution, forming acid-soluble calcium vanadate intermediates. Under optimal conditions, <em>n</em>(Ca)/<em>n</em>(V) ratio of 1.75, extraction temperature of 90 °C, and extraction time of 90 min, the vanadium extraction ratio reached 99.83%. This process also separates vanadium from sodium and silicon, enabling one-step purification of the vanadium solution. Subsequent sulfuric acid leaching, conducted at pH of 4.0, 90 °C, and 60 min, achieved a vanadium leaching ratio of 99.72%, further separating vanadium from calcium and other impurities. Finally, the purified vanadium solution underwent hydrolysis precipitation at pH of 2.1 and 95 °C for 60 min, achieving a precipitation ratio of 98.69%. The calcined product yielded V<sub>2</sub>O<sub>5</sub> with a purity of 98.60%. Compared to the conventional sodium roasting–water leaching along with ammonium salt precipitation process, this innovative method eliminates ammonia-nitrogen wastewater emissions. This study provides a foundation for the development of new vanadium extraction technologies from vanadium slag.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"88 ","pages":"Pages 265-273"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 : 2025-12-01DOI: 10.1016/j.cjche.2025.05.043
Cheng Guo , Lei Zeng , Yijun Guo , Bo Dai , Nina Ge , Wenhao Yan , Xiao Liu , Xiaowei Zhang
Phenolic resin-based porous composites are the promising thermal protection materials for aerospace applications. The high-temperature evolution of microstructure due to the decomposition of the resin also presents great challenges to predict the internal heat and mass transport behaviors. This work investigates the effects of microstructural characteristics such as the number of pores, size distribution, pore-throats size and volume fraction on the permeation behaviors of fluid in the needle-punched short-cut fiber reinforced silicon phenolic resin-based porous composites. The specimens are prepared by the sol-gel method and the atmospheric pressure drying process and the pyrolysis experiment are conducted at 400 °C and 800 °C. Then, a scanning electron microscope and a Nano-CT computer tomography are applied to obtain the surface morphologies and the interior slice images of the specimens. The AVIZO software is employed to accurately extract and analyze the pore structural model and simulated calculate the absolute permeability. It is found that the small pores develop gradually during pyrolysis due to the resin decomposition and the quartz fibers rearrangement, resulting in an increase in number of large pores. Nonetheless, the equivalent radii of most pores are less than 1 μm. Very few pores possess a large radius over 5 μm. However, the volume fraction of these large pores exceeds 99%. In addition, with the pore size growing, the connectivity between these pores is enhanced, immediately causing an increase in number and size of the pore-throats. Larger pore and more pore-throats would add the unblocked flow channels for the fluid passing, reducing flow resistance. The seepage simulation also confirms that the absolute permeability gains significant increase after pyrolysis in all directions. For example, the absolute permeability of the pyrolyzed sample is 9.0 × 10−13 m2 in X direction, which is an order of magnitude greater than that of the unpyrolyzed sample. This study provides important insights for understanding the high-temperature evolution at of microstructure and the permeation behavior of fluid in porous thermal protection materials.
{"title":"Microstructural characteristics evolution and permeability simulation on needle-punched short-cut fiber reinforced silicon phenolic resin under high-temperature pyrolysis","authors":"Cheng Guo , Lei Zeng , Yijun Guo , Bo Dai , Nina Ge , Wenhao Yan , Xiao Liu , Xiaowei Zhang","doi":"10.1016/j.cjche.2025.05.043","DOIUrl":"10.1016/j.cjche.2025.05.043","url":null,"abstract":"<div><div>Phenolic resin-based porous composites are the promising thermal protection materials for aerospace applications. The high-temperature evolution of microstructure due to the decomposition of the resin also presents great challenges to predict the internal heat and mass transport behaviors. This work investigates the effects of microstructural characteristics such as the number of pores, size distribution, pore-throats size and volume fraction on the permeation behaviors of fluid in the needle-punched short-cut fiber reinforced silicon phenolic resin-based porous composites. The specimens are prepared by the sol-gel method and the atmospheric pressure drying process and the pyrolysis experiment are conducted at 400 °C and 800 °C. Then, a scanning electron microscope and a Nano-CT computer tomography are applied to obtain the surface morphologies and the interior slice images of the specimens. The AVIZO software is employed to accurately extract and analyze the pore structural model and simulated calculate the absolute permeability. It is found that the small pores develop gradually during pyrolysis due to the resin decomposition and the quartz fibers rearrangement, resulting in an increase in number of large pores. Nonetheless, the equivalent radii of most pores are less than 1 μm. Very few pores possess a large radius over 5 μm. However, the volume fraction of these large pores exceeds 99%. In addition, with the pore size growing, the connectivity between these pores is enhanced, immediately causing an increase in number and size of the pore-throats. Larger pore and more pore-throats would add the unblocked flow channels for the fluid passing, reducing flow resistance. The seepage simulation also confirms that the absolute permeability gains significant increase after pyrolysis in all directions. For example, the absolute permeability of the pyrolyzed sample is 9.0 × 10<sup>−13</sup> m<sup>2</sup> in <em>X</em> direction, which is an order of magnitude greater than that of the unpyrolyzed sample. This study provides important insights for understanding the high-temperature evolution at of microstructure and the permeation behavior of fluid in porous thermal protection materials.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"88 ","pages":"Pages 96-107"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 : 2025-12-01DOI: 10.1016/j.cjche.2025.05.045
Gaoyang Li , Xiaoyu Guo , Yongshuai Li , Jialong Huang , Zhirui Wang , Yizheng Ma , Litao Zhu , Hui Pan , Feng Shao , Hao Ling , Yulin Min
To ensure the safe operation of batteries, accurately obtaining key internal state parameters is essential. However, traditional parameter measurement methods either require opening the battery or long-term measurements, which are impractical. Therefore, the fixed values are commonly used for these parameters in electrochemical models and have significant limitations. To overcome these limitations, this paper proposes a deep neural network (DNN) based data-driven evaluation method to determine model parameters. By coupling an improved one-dimensional isothermal pseudo-two-dimensional (P2D) model with DNN, this study identified concentration-dependent parameters through detailed discharge curve analysis. The results show that the data-driven method can effectively obtain the change trend of concentration-dependent parameters through the charge and discharge curve, and the method can be extended to different battery systems in different discharge rates and aging applications. This work is expected to provide new parameter selection insights for data-driven battery prediction and monitoring models.
{"title":"A data-driven identification method for reaction rate constant and diffusion coefficient in the P2D model","authors":"Gaoyang Li , Xiaoyu Guo , Yongshuai Li , Jialong Huang , Zhirui Wang , Yizheng Ma , Litao Zhu , Hui Pan , Feng Shao , Hao Ling , Yulin Min","doi":"10.1016/j.cjche.2025.05.045","DOIUrl":"10.1016/j.cjche.2025.05.045","url":null,"abstract":"<div><div>To ensure the safe operation of batteries, accurately obtaining key internal state parameters is essential. However, traditional parameter measurement methods either require opening the battery or long-term measurements, which are impractical. Therefore, the fixed values are commonly used for these parameters in electrochemical models and have significant limitations. To overcome these limitations, this paper proposes a deep neural network (DNN) based data-driven evaluation method to determine model parameters. By coupling an improved one-dimensional isothermal pseudo-two-dimensional (P2D) model with DNN, this study identified concentration-dependent parameters through detailed discharge curve analysis. The results show that the data-driven method can effectively obtain the change trend of concentration-dependent parameters through the charge and discharge curve, and the method can be extended to different battery systems in different discharge rates and aging applications. This work is expected to provide new parameter selection insights for data-driven battery prediction and monitoring models.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"88 ","pages":"Pages 188-197"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734966","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 : 2025-12-01DOI: 10.1016/j.cjche.2025.06.025
Chuantao Ni , Ziqiang Lang , Bing Wang , Ang Li , Chenxi Cao , Wenli Du , Feng Qian
Source term estimation (STE) of hazardous gas leakages in chemical industrial parks (CIPs) is important for addressing environmental pollution and improving safety and reliability in engineering practice. To achieve real-time STE, least squares-based STE methods have recently been developed. However, these methods require the number and locations of potential hazardous gas leakage sources are known as a priori, which is difficult in many practical scenarios. To address this limitation, we propose a new data-driven STE approach, which enables the STE to be implemented in real time and applicable to complicated turbulent dispersion scenarios. The linear independent analysis in data science is applied to historically collected concentration data of a hazardous gas of concern from a network of sensors to extract the sensor data which represent independent hazardous gas leakage scenarios (IHGLSs). An appropriate Gaussian model approximation to a high-fidelity computational fluid dynamics (CFD) model that must be used to represent the hazardous gas leakage scenarios of concern is built, and the off-line STE of IHGLSs using the approximating Gaussian model is then performed to build the data-driven STE model. The performance of the proposed approach is evaluated by using data that are generated by simulating ethane leakage scenarios in a CIP using a CFD model. Results indicate that the leakage localization accuracy is 100% and the mean relative estimation error for the leakage strength is 6.76%. Moreover, the proposed approach is validated with real data in Prairie Grass field dispersion experiments, demonstrating the practical applicability of the proposed approach.
{"title":"Source term estimation of hazardous gas leakages under turbulent atmospheric transport dispersion scenarios","authors":"Chuantao Ni , Ziqiang Lang , Bing Wang , Ang Li , Chenxi Cao , Wenli Du , Feng Qian","doi":"10.1016/j.cjche.2025.06.025","DOIUrl":"10.1016/j.cjche.2025.06.025","url":null,"abstract":"<div><div>Source term estimation (STE) of hazardous gas leakages in chemical industrial parks (CIPs) is important for addressing environmental pollution and improving safety and reliability in engineering practice. To achieve real-time STE, least squares-based STE methods have recently been developed. However, these methods require the number and locations of potential hazardous gas leakage sources are known as a priori, which is difficult in many practical scenarios. To address this limitation, we propose a new data-driven STE approach, which enables the STE to be implemented in real time and applicable to complicated turbulent dispersion scenarios. The linear independent analysis in data science is applied to historically collected concentration data of a hazardous gas of concern from a network of sensors to extract the sensor data which represent independent hazardous gas leakage scenarios (IHGLSs). An appropriate Gaussian model approximation to a high-fidelity computational fluid dynamics (CFD) model that must be used to represent the hazardous gas leakage scenarios of concern is built, and the off-line STE of IHGLSs using the approximating Gaussian model is then performed to build the data-driven STE model. The performance of the proposed approach is evaluated by using data that are generated by simulating ethane leakage scenarios in a CIP using a CFD model. Results indicate that the leakage localization accuracy is 100% and the mean relative estimation error for the leakage strength is 6.76%. Moreover, the proposed approach is validated with real data in Prairie Grass field dispersion experiments, demonstrating the practical applicability of the proposed approach.</div></div>","PeriodicalId":9966,"journal":{"name":"Chinese Journal of Chemical Engineering","volume":"88 ","pages":"Pages 222-238"},"PeriodicalIF":3.7,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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