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Identification of volatile cloudy zone in a liquid-injected fluidized bed by CFD–DEM simulation 用CFD-DEM模拟识别注液流化床挥发性混浊区
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-04-19 DOI: 10.1002/aic.18871
Qiushi Xu, Zifeng Li, Xiaoping Guan, Ning Yang, Raffaella Ocone
{"title":"Identification of volatile cloudy zone in a liquid-injected fluidized bed by CFD–DEM simulation","authors":"Qiushi Xu, Zifeng Li, Xiaoping Guan, Ning Yang, Raffaella Ocone","doi":"10.1002/aic.18871","DOIUrl":"https://doi.org/10.1002/aic.18871","url":null,"abstract":"In liqud-injected fluidized bed processes, such as ethylene polymerization, it is crucial to quantitatively identify the cloudy zone consisting of gas bubbles, droplets, and wet particles. While various experimental methods exist for measuring relevant parameters, a comprehensive understanding of the characteristics of the cloudy zone remains challenging. This study introduces a particle-based method to identify the cloudy zone using CFD–DEM simulations, focusing on heat and mass transfer during liquid evaporation and particle-droplet collisions. Image analysis of simulation results reveals a horseshoe-shaped cloudy zone and elucidates the life cycle of wet particles, transitioning from dry to wet and back to dry. The investigation identifies five distinct stages characterized by changes in evaporation rate, temperature, and liquid mass during the core-annular flow of wet particles. Importantly, the temperature gap between dry and wet particles diminishes as thermal energy transfer during droplet-particle collisions weakens at higher liquid injection rates.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"266 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849410","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}
引用次数: 0
Constructing micro-rheological model for lithium-ion battery electrode slurry for coating window prediction 构建锂离子电池电极浆料微流变模型用于涂层窗口预测
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-04-19 DOI: 10.1002/aic.18800
Yuxin Chen, Haolan Tao, Honglai Liu, Liqing He, Cheng Lian
{"title":"Constructing micro-rheological model for lithium-ion battery electrode slurry for coating window prediction","authors":"Yuxin Chen, Haolan Tao, Honglai Liu, Liqing He, Cheng Lian","doi":"10.1002/aic.18800","DOIUrl":"https://doi.org/10.1002/aic.18800","url":null,"abstract":"The composition of lithium-ion battery electrode slurry determines its rheological properties, which have a significant impact on defect control during the coating process and the final electrode microstructure. Due to the complexity of slurry composition, it is difficult to determine the quantitative relationship between the formulation and rheological properties through experimental analysis. Herein, a shear rheological model based on the microscopic properties of electrode slurry was proposed, and the predicted viscosities based on slurry compositions were consistent with experimental measurements. Furthermore, the coating performance of electrode slurries was evaluated by combining a two-dimensional phase-field model and an analytical model, and the relationship between slurry viscosity and stable coating window was analyzed. Our work provides theoretical guidance for the formulation design of electrode slurry and the optimization of the coating process, which has practical significance for improving the manufacturing of lithium-ion batteries.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"40 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143849411","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}
引用次数: 0
Three-dimensional computational fluid dynamics study of liquid flow characteristics and flooding behaviors in corrugated packing 波纹填料中流体流动特性及驱油行为的三维计算流体动力学研究
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-04-18 DOI: 10.1002/aic.18870
Shiji Xu, Cong Gao, Yuxin Zhang, Kehan Wang, Hongkang Zhao, Qunsheng Li, Jiaxing Xue
{"title":"Three-dimensional computational fluid dynamics study of liquid flow characteristics and flooding behaviors in corrugated packing","authors":"Shiji Xu, Cong Gao, Yuxin Zhang, Kehan Wang, Hongkang Zhao, Qunsheng Li, Jiaxing Xue","doi":"10.1002/aic.18870","DOIUrl":"https://doi.org/10.1002/aic.18870","url":null,"abstract":"Fluid flow behavior in packed columns is complex, with notable differences between the constant liquid hold-up region and the flooding region. This study numerically investigates the gas–liquid flow behavior for various contact angle (CA) and liquid load (<i>L</i>) conditions in both regions, using the volume of fluid-continuum surface force model. In the constant liquid hold-up region, CA and <i>L</i> significantly affect the liquid flow pattern, liquid hold-up, wetting rate, interfacial area ratio, pressure drop, and axial and radial distributions of liquid. In the flooding region, the dynamics of flooding evolution, critical conditions, and triggering mechanisms are analyzed under different CAs, considering the packing geometry, liquid hold-up, pressure drop, and interfacial area ratio. The results show that liquid accumulation at the bottom of the packing, caused by edge effects, is a key factor triggering flooding.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"108 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846834","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}
引用次数: 0
π-Electron-driven ionic liquids to enhance lithium recovery from spent batteries: Experimental and mechanistic insights π-电子驱动离子液体提高废电池中锂的回收：实验和机理见解
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-04-18 DOI: 10.1002/aic.18860
Yu Guo, Xinhe Zhang, Biaohua Chen, Gabriele Sadowski, Christoph Held, Gangqiang Yu
{"title":"π-Electron-driven ionic liquids to enhance lithium recovery from spent batteries: Experimental and mechanistic insights","authors":"Yu Guo, Xinhe Zhang, Biaohua Chen, Gabriele Sadowski, Christoph Held, Gangqiang Yu","doi":"10.1002/aic.18860","DOIUrl":"https://doi.org/10.1002/aic.18860","url":null,"abstract":"A novel strategy is proposed to enhance Li<sup>+</sup> extraction from spent lithium-ion batteries (LIBs) by ionic liquid (IL)-based extractants with π-electron regulation. <i>N</i>-butyl-4-methylpyridinium bis(trifluoromethylsulfonyl)imide ([BMPy][Tf<sub>2</sub>N]) + tributyl phosphate (TBP) was designed as an optimal extractant resulting in extraction efficiency of Li<sup>+</sup> up to 98.4%, separation selectivities of Li<sup>+</sup> over other ions <i>β</i><sub>Li</sub><sup>+</sup><sub>/Co</sub><sup>2+</sup>, <i>β</i><sub>Li</sub><sup>+</sup><sub>/Ni</sub><sup>2+</sup>, and <i>β</i><sub>Li</sub><sup>+</sup><sub>/Mn</sub><sup>2+</sup> up to 705, 740, and 663, respectively, and Li<sub>2</sub>CO<sub>3</sub> product with 93.2 wt.% purity. The molecular-level mechanism for enhancing Li<sup>+</sup> extraction was unraveled by quantum chemical calculations and molecular dynamics simulations. It is found that the [BMPy][Tf<sub>2</sub>N] + TBP system with moderate π-electron density is not able to disrupt the strong hydration of divalent metal ions Co<sup>2+</sup>, Ni<sup>2+</sup> and Mn<sup>2+</sup>, but it can disrupt Li<sup>+</sup> hydration by so-called the “π-electron density matching effect.” This work provides theoretical guidance for rational design of specific IL-based extractants to selective extraction of target metal ions from spent LIBs.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"29 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846833","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}
引用次数: 0
Chloride-resistant seawater electrolysis via hydroxyl network-tailored NiFe hydroxide catalysts on stainless steel 耐氯海水电解通过羟基网络定制的NiFe氢氧化物催化剂在不锈钢上
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-04-18 DOI: 10.1002/aic.18872
Xuanze Wan, Jiankun Li, Linfeng Lei, Jie Wang, Linzhou Zhuang, Zhi Xu
{"title":"Chloride-resistant seawater electrolysis via hydroxyl network-tailored NiFe hydroxide catalysts on stainless steel","authors":"Xuanze Wan, Jiankun Li, Linfeng Lei, Jie Wang, Linzhou Zhuang, Zhi Xu","doi":"10.1002/aic.18872","DOIUrl":"https://doi.org/10.1002/aic.18872","url":null,"abstract":"Hydrogen production via seawater electrolysis is limited by chloride corrosion and slow oxygen evolution reaction (OER) kinetics. Here, we present hydroxyl network-engineered NiFe hydroxide catalysts on stainless steel (SS-NiFe-X) via a rapid one-step electrodeposition strategy. During OER, the NiFe hydroxide layer transforms into an active NiFeOOH/NiOOH phase, while <i>in situ</i>-generated surface hydroxyl networks establish hydrogen-bond-mediated pathways that simultaneously enhance OER activity and shield against chloride attack. SS-NiFe-60, with a 500 nm oxide layer, sustains 400 mA cm<sup>−2</sup> for over 500 h in an aggressive chloride environment (1.0 M KOH + 2.0 M NaCl), while the bare SS experiences complete deactivation within 1 h. <i>Operando</i> studies reveal that the hydroxyl network could block chloride penetration by electrostatic repulsion and facilitate OER intermediate adsorption, validated by a membrane electrode assembly electrolyzer stably delivering 250 mA cm<sup>−2</sup> for over 100 h. This scalable design bridges mechanistic insights with industrial seawater electrolysis applications.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"64 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846835","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}
引用次数: 0
Efficient heat integration within discretely heat integrated distillation columns using liquid injection 利用液体注入在离散式热集成蒸馏塔内高效集成热量
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-04-17 DOI: 10.1002/aic.18861
Chengtian Cui, Jos van Reisen, Ioannis Tyraskis, Anton A. Kiss
{"title":"Efficient heat integration within discretely heat integrated distillation columns using liquid injection","authors":"Chengtian Cui, Jos van Reisen, Ioannis Tyraskis, Anton A. Kiss","doi":"10.1002/aic.18861","DOIUrl":"https://doi.org/10.1002/aic.18861","url":null,"abstract":"Electrification of distillation processes through discretely heat integrated distillation columns (D-HIDiC) is an effective approach to enhance energy efficiency and lower carbon emissions. For separating systems with high temperature lift, multi-stage compression and inter-stage cooling are necessary to link the high-pressure rectifier and low-pressure stripper. Traditionally, heat recovery employs pumparound loops, but this study introduces liquid injection as a more efficient and innovative alternative. Simulation results using methanol/water separation indicate that liquid injection reduces both reboiler duty and compression power, achieving up to 50% primary energy savings compared with conventional distillation columns. Unlike continuous heat exchange in conventional HIDiC (C-HIDiC), D-HIDiC simplifies heat integration, avoiding complex hardware and energy penalties. Comparative analysis across multiple configurations, including SuperHIDiC, confirms the potential of D-HIDiC with liquid injection to fully electrify distillation, eliminate steam utility, and significantly support sustainable industrial operations.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"75 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841693","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}
引用次数: 0
A novel continuous microsphere separation process based on surrounding staggered flow 一种新的基于周围交错流的连续微球分离工艺
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-04-17 DOI: 10.1002/aic.18852
Liang Yuan, Bao-jiang Liu, Xiao-feng Li, Hai-feng Cong, Xin-gang Li
{"title":"A novel continuous microsphere separation process based on surrounding staggered flow","authors":"Liang Yuan, Bao-jiang Liu, Xiao-feng Li, Hai-feng Cong, Xin-gang Li","doi":"10.1002/aic.18852","DOIUrl":"https://doi.org/10.1002/aic.18852","url":null,"abstract":"Microspheres are widely used in multiple fields, and their particle size and distribution are crucial for their application. At present, narrow particle size distribution microspheres suffer from complex separation processes, low screening efficiency, and lack of process flexibility. To address this issue, a novel surrounded staggered flow separation process for continuous separation of microspheres with different particle sizes has been proposed. First, surrounding staggered flow was constructed using a microscale helix for sieving microspheres, and the flow mechanism was analyzed. Then, the flow control parameters were adjusted to optimize the sieving process. In addition, the separation efficiency was increased from 59.2% to 88% by continuous separation of microspheres using a single helix. At the same time, microspheres with a smaller size span can be successfully obtained. This adjustable helix for continuous screening of microspheres is both simple and efficient, and is a very promising method and equipment for screening microspheres.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"65 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841692","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}
引用次数: 0
Dynamic site‐interconversion reduces the induction period of methanol‐to‐olefin conversion 动态位点间转化减少了甲醇-烯烃转化的诱导期
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-04-17 DOI: 10.1002/aic.18865
Toyin Omojola
{"title":"Dynamic site‐interconversion reduces the induction period of methanol‐to‐olefin conversion","authors":"Toyin Omojola","doi":"10.1002/aic.18865","DOIUrl":"https://doi.org/10.1002/aic.18865","url":null,"abstract":"Reaction–diffusion coupling across the catalyst pore, grain, pellet, and reactor bed has been studied using a particle‐resolved transient microkinetic model applied to temperature‐programmed desorption and step‐response studies of methanol and dimethyl ether conversion over ZSM‐5 catalysts, respectively. An evolution of desorption across scales is provided. Five models (coverage, anomalous diffusion, mass transfer, fixed site‐interconversion, and dynamic site‐interconversion) are investigated to describe the 44‐min induction period in the first step‐response cycle and the 95% reduction in subsequent step‐response cycles. The reduction is due to dynamic autocatalytic interconversion across three active site‐ensembles. The first active site‐ensemble retains the kinetic function of the first step response cycle while the second and third active site‐ensembles adopt a new kinetic function mediated by surface methoxy species and adsorbed water. The dynamic site‐interconversion mechanism reduces the induction period, increases the reaction efficiency, and describes the formation of primary olefins.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"5 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841910","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}
引用次数: 0
An effective coupling for coproducing aromatics and CO-free hydrogen in a catalytic membrane reactor 催化膜反应器中共产芳烃与无co氢的有效耦合
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-04-17 DOI: 10.1002/aic.18867
Fangyi Liang, Yan Zhang, Lujian Jia, Akram S. Ghanem, Mengke Liu, Heqing Jiang
{"title":"An effective coupling for coproducing aromatics and CO-free hydrogen in a catalytic membrane reactor","authors":"Fangyi Liang, Yan Zhang, Lujian Jia, Akram S. Ghanem, Mengke Liu, Heqing Jiang","doi":"10.1002/aic.18867","DOIUrl":"https://doi.org/10.1002/aic.18867","url":null,"abstract":"Methane dehydroaromatization (MDA) using Mo/zeolite catalysts is a promising technology that enables the direct conversion of methane into valuable aromatics and hydrogen. However, non-oxidative MDA suffers two main obstacles: thermodynamic limitations and rapid catalyst deactivation. Additionally, oxidative MDA often undergoes undesired oxidation to CO, reducing product selectivity and hindering efficient H<sub>2</sub> separation. We present an effective coupling strategy to coproduce aromatics and CO-free H<sub>2</sub> by integrating water splitting into a catalytic membrane reactor (CMR). Compared with the fixed-bed reactor (FBR), our CMR not only reduces coke formation by five times and increases aromatic yield over 10-fold after 1000 min, but also obtains CO-free H<sub>2</sub> on the water side. Further, a novel regeneration method is demonstrated by water splitting coupled with simply shutting off CH<sub>4</sub>, transforming the coke into valuable CO-free H<sub>2</sub> and CO on both sides of our CMR, respectively, and enhancing the techno-economic viability of the MDA process.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"49 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841691","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}
引用次数: 0
Lewis acid-driven interlayer shifting in sub-nm 2D covalent organic framework membranes for hydrogen purification 用于氢气纯化的亚纳米二维共价有机框架膜中的路易斯酸驱动层间移动
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-04-16 DOI: 10.1002/aic.18835
Li Chen, Cailong Zhou, Fan Feng, Yuewen Jia, Lichun Dong, Sui Zhang
{"title":"Lewis acid-driven interlayer shifting in sub-nm 2D covalent organic framework membranes for hydrogen purification","authors":"Li Chen, Cailong Zhou, Fan Feng, Yuewen Jia, Lichun Dong, Sui Zhang","doi":"10.1002/aic.18835","DOIUrl":"https://doi.org/10.1002/aic.18835","url":null,"abstract":"Covalent organic framework (COF) membranes are promising for eco-friendly separations, but precise control of pore size at the angstrom level has been challenging, limiting their application in gas separation. This study introduces a pore redistribution method to reduce pore size to the sub-nanometer range in single-phase COF membranes. Using a Lewis acid (YbCF<sub>3</sub>(SO<sub>3</sub>)<sub>3</sub>) as the catalyst, interlayer shifting in 2D COFs was observed, which accelerates imine formation and weakens interlayer stacking forces. The pore size was engineered from &gt;1.0 to ~0.6 nm. The optimal membrane achieves a competitive H<sub>2</sub> permeance of 2253 gas permeation units (GPUs) and a high H<sub>2</sub>/CO<sub>2</sub> selectivity of 21.6 in a binary equimolar gas test at room temperature, outperforming other one-phase COF membranes and exceeding the 2008 Robeson upper bound. This approach offers an effective strategy for engineering microporous materials for gas separation and other applications.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"218 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837171","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}
引用次数: 0
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