AIChE JournalPub Date : 2025-07-28DOI: 10.1002/aic.70002
Muhammad Waqas Yaqub, Xizhong Chen
{"title":"Vision transformers for three‐phase flow classifications with data augmentation through generative adversarial networks","authors":"Muhammad Waqas Yaqub, Xizhong Chen","doi":"10.1002/aic.70002","DOIUrl":"https://doi.org/10.1002/aic.70002","url":null,"abstract":"The identification of multiphase flow regimes is important for the efficient design and operation of upstream oil and gas production pipelines. Convolutional neural network (CNN) is widely used to classify flow regimes. However, CNN usually fails to classify the small and imbalanced datasets accurately. In the current work, data augmentation is carried out using Wasserstein generative adversarial networks‐gradient penalty (WGAN‐GP) to remove the class imbalance. The Vision Transformers (ViT) model pre‐trained on the ImageNet‐21k dataset has been employed for classification. The architecture of ViT is simple and robust, which can extract dynamic features of multiphase flow images. Unlike CNN, ViT has successfully distinguished all the classes and performed consistently well across all the class systems. The methodology developed for the current case has provided a novel framework for the identification and classification of imbalanced and small datasets of multiphase flow regimes occurring in upstream oil and gas pipelines.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"1 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144715629","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}
AIChE JournalPub Date : 2025-07-28DOI: 10.1002/aic.70017
Lin Sheng, Wenle Xu, Zhixuan Chen, Jian Deng, Tong Qiu, Guangsheng Luo
{"title":"Gas–liquid mass transfer enhancement by simply modifying a T‐junction microchannel","authors":"Lin Sheng, Wenle Xu, Zhixuan Chen, Jian Deng, Tong Qiu, Guangsheng Luo","doi":"10.1002/aic.70017","DOIUrl":"https://doi.org/10.1002/aic.70017","url":null,"abstract":"Improving the gas–liquid mass transfer rate in microdevices is essential for enhancing chemical reaction performance, but it has traditionally required high energy input or complex device fabrication. This study reports superior gas–liquid mass transfer performance in a newly designed T‐junction microchannel with a simple structure. Compared with the mass transfer contribution of approximately 30% in a conventional T‐junction microchannel, the contribution of the bubble generation stage in the modified device ranges from 50%–80%. The parameters of bubble generation frequency and liquid slug length are studied to identify the mechanism underlying the enhanced performance. Importantly, through a self‐developed image recognition system with high temporal and spatial resolution, this study reveals that the liquid‐side mass transfer coefficient not only depends on operation parameters but also relies on bubble residence time. Finally, considering channel length and mass transfer time, a new semi‐empirical model is developed.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"27 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144715631","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}
AIChE JournalPub Date : 2025-07-26DOI: 10.1002/aic.70014
Fei Zhao, Shuqing Liu, Qinghua Liu, Yongqiang Cheng, Minghao Song, Qingzhi Lv, Bin Jiang, Guoxuan Li, Peizhe Cui, Zhigang Lei
{"title":"Computational molecular engineering of ionic liquids for CO2 drying: Design strategies and molecular mechanisms","authors":"Fei Zhao, Shuqing Liu, Qinghua Liu, Yongqiang Cheng, Minghao Song, Qingzhi Lv, Bin Jiang, Guoxuan Li, Peizhe Cui, Zhigang Lei","doi":"10.1002/aic.70014","DOIUrl":"https://doi.org/10.1002/aic.70014","url":null,"abstract":"Gas drying, as an important unit operation in the field of chemical engineering, is critically dependent on the selection of an efficient solvent. In this work, a computer‐aided ionic liquid design method was used to design ionic liquids for CO<jats:sub>2</jats:sub> drying. A candidate ionic liquid was synthesized, and its drying performance was experimentally evaluated based on the saturated vapor pressure of H<jats:sub>2</jats:sub>O and the solubility of CO<jats:sub>2</jats:sub>. A random forest model was trained to predict CO<jats:sub>2</jats:sub> solubility in ionic liquids. SHAP analysis was used to explore the impact of different ionic liquid structures on solubility. Quantum chemical calculations and molecular dynamics simulations were used to investigate the types of intermolecular interactions, interaction locations, and molecular distribution at the gas–liquid interface. The results indicate that the determined ionic liquid has excellent drying potential, with strong hydrogen bonding between the anion and water playing a dominant role in the separation process.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"116 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144710764","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}
{"title":"Boosting middle hydroxyl adsorption on lignin‐derived carbon loaded MnO–Ni for glycerol conversion to dihydroxyacetone","authors":"Haichao Zhou, Jianglin Liu, Dalang Chen, Yanlin Qin, Tiejun Wang, Xueqing Qiu, Xuliang Lin","doi":"10.1002/aic.70012","DOIUrl":"https://doi.org/10.1002/aic.70012","url":null,"abstract":"The electrochemical conversion of glycerol into dihydroxyacetone (DHA) under mild conditions efficiently addresses glycerol surplus, enhancing its economic value. However, DHA production efficiency remains constrained by steric hindrance from secondary hydroxyl groups and sluggish glycerol electro‐oxidation reaction (GOR) kinetics in weakly alkaline conditions. Herein, lignin‐derived carbon‐supported MnO–Ni heterojunction catalyst (MnO–Ni/C) is synthesized via self‐assembly precipitation and <jats:italic>in situ</jats:italic> pyrolysis. The optimized MnO–Ni/C catalyst requires a low potential of 1.58 V to achieve 10 mA cm<jats:sup>−2</jats:sup>, 270 mV lower than the oxygen evolution reaction (OER). It attains a 53.37% DHA selectivity with a high production rate of 864.75 mmol m<jats:sup>−2</jats:sup> h<jats:sup>−1</jats:sup> at 1.8 V. MnO–Ni/C heterostructures modulate the local electronic structure of Ni sites, optimizing glycerol adsorption configuration and enhancing selective adsorption of secondary hydroxyl groups and oxygen active species near the electrode surface. These synergistic effects significantly improve GOR kinetics and DHA production efficiency.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"92 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144710765","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}
AIChE JournalPub Date : 2025-07-21DOI: 10.1002/aic.70000
Heng‐Kuan Zhang, Ya‐Ran Yin, Cécile Lemaitre, Xian‐Ming Zhang, Guo‐Hua Hu
{"title":"Spatial–temporal evolution of entire layer thickness during dip coating with vertical withdrawal of Newtonian fluids","authors":"Heng‐Kuan Zhang, Ya‐Ran Yin, Cécile Lemaitre, Xian‐Ming Zhang, Guo‐Hua Hu","doi":"10.1002/aic.70000","DOIUrl":"https://doi.org/10.1002/aic.70000","url":null,"abstract":"The present article addresses the layer thickness profile of Newtonian fluids upon dip coating with vertical withdrawal in the visco‐gravity regime. The past studies have been focusing on the thickness profile of the layer tip. However, the previous models have been unable to accurately predict this part, due to not realizing that the thickness has converged to the asymptotic thickness (the constant thickness) at the location far above the horizontal liquid surface. The present work shows that the layer thins along the withdrawal direction in the visco‐gravity regime and is self‐similar at dimensionless scales. By fully considering the characteristics of the thickness profile, a model is proposed to predict the thickness profile of the entire layer. The validity range of the model is investigated at different values of Reynolds number, showing that this model agrees well with experimental and simulated results over a wide range of Reynolds numbers.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"11 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144669618","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}
AIChE JournalPub Date : 2025-07-21DOI: 10.1002/aic.70007
Xing Liu, Hao Wang, Peixin Zhang, Hanting Xiong, Ke Wu, Yan Zhang, Zhenliang Zhu, Shuangqing Shang, Junhui Liu, Zhenning Deng, Jingwen Chen, Zhenyu Zhou, Shixia Chen, Shuguang Deng, Jun Wang
{"title":"Molecular sieving of di‐branched hexane isomers in a self‐adaptive adsorbent for benchmark research octane number gasoline production","authors":"Xing Liu, Hao Wang, Peixin Zhang, Hanting Xiong, Ke Wu, Yan Zhang, Zhenliang Zhu, Shuangqing Shang, Junhui Liu, Zhenning Deng, Jingwen Chen, Zhenyu Zhou, Shixia Chen, Shuguang Deng, Jun Wang","doi":"10.1002/aic.70007","DOIUrl":"https://doi.org/10.1002/aic.70007","url":null,"abstract":"Effective separation of isomers is critical in various industrial applications, particularly in the production of high research octane number (RON) gasoline. This study introduces a novel flexible adsorbent, NCU‐542 ([Zn‐BTEC‐TEIB] [H<jats:sub>4</jats:sub>BTEC = pyromellitic acid, TEIB = 1,2,4,5‐tetra(1<jats:italic>H</jats:italic>‐imidazol‐1‐yl)benzene]), featuring self‐adaptive pore systems for the molecular sieving of di‐branched 2,3‐dimethylbutane (23DMB) and 2,2‐dimethylbutane (22DMB) isomers. The unique self‐adaptive framework of NCU‐542 selectively adsorbs 23DMB (RON = 101.7) while excluding 22DMB (RON = 91.8). Consequently, a record‐high adsorption capacity difference of 235.2 mg g<jats:sup>−1</jats:sup> and an uptake ratio of 73.3 are achieved between 23DMB/22DMB. The diffusional time constant (<jats:italic>D</jats:italic>′, <jats:italic>D</jats:italic>/<jats:italic>r</jats:italic><jats:sup>2</jats:sup>) for 23DMB (1.03 × 10<jats:sup>−3</jats:sup> s<jats:sup>−1</jats:sup>) is 130‐fold higher than that of 22DMB (7.76 × 10<jats:sup>−6</jats:sup> s<jats:sup>−1</jats:sup>) and benchmark rigid JNU‐2 (6.5 × 10<jats:sup>−6</jats:sup> s<jats:sup>−1</jats:sup>). Furthermore, breakthrough experiments demonstrate the production of premium gasoline with a benchmark RON value of 99.2 from the equimolar mixture of <jats:italic>n</jats:italic>‐hexane/2‐methylpentane/3‐methylpentane/23DMB/22DMB. Within the liquid system, 23DMB can be completely removed from 23DMB/22DMB solutions for five consecutive cycles under ambient conditions.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"22 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144669619","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}
AIChE JournalPub Date : 2025-07-14DOI: 10.1002/aic.18939
Shurui Fan, Rulong Ma, Chengxi Feng, Feng Yang, Houhong Song, Siyu Yao, Yao Xu, Siwei Li, Xiaonian Li, Lili Lin
{"title":"Co1Ni single‐atom alloy an efficient heterogeneous catalyst for amines N‐methylation using methanol","authors":"Shurui Fan, Rulong Ma, Chengxi Feng, Feng Yang, Houhong Song, Siyu Yao, Yao Xu, Siwei Li, Xiaonian Li, Lili Lin","doi":"10.1002/aic.18939","DOIUrl":"https://doi.org/10.1002/aic.18939","url":null,"abstract":"Methanol serves as a versatile <jats:italic>N</jats:italic>‐methylation reagent, functioning as an accessible solvent, sustainable C1 source, and hydrogen donor. However, the conventional <jats:italic>N</jats:italic>‐methylation pathways utilizing methanol usually require excessive alkali additives to activate the C‐H bond. Here, we develop a TiO<jats:sub>2</jats:sub>‐supported Co<jats:sub>1</jats:sub>Ni single‐atom alloy (SAA) catalyst that enables the efficient <jats:italic>N</jats:italic>‐methylation of 23 types of amines in an additive‐free methanol system, achieving yields over 90% via a methyl formate pathway. Significantly, the SAA demonstrates remarkable proficiency in constructing the N‐CD<jats:sub>3</jats:sub> motif using deuterated methanol for the <jats:italic>N</jats:italic>‐trideuteromethylation reaction of six different amines. Kinetic studies reveal that dehydrogenation of methanol to methyl formate is the rate‐determining step, and that methyl formate acts as the key active intermediate for <jats:italic>N</jats:italic>‐methylation. Theoretical calculations further demonstrate that the unique adsorption mode of CH<jats:sub>3</jats:sub>O* intermediate on top of atomically dispersed Co sites in the Co<jats:sub>1</jats:sub>Ni SAA catalyst endows a lower activation barrier of 0.26 eV toward CH<jats:sub>3</jats:sub>O* dehydrogenation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"109 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144622297","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}
AIChE JournalPub Date : 2025-07-13DOI: 10.1002/aic.18936
Kaipeng Cao, Mei Ye, Guoliang Zhang, Jie Li, Gang Wang, Chunshan Li
{"title":"Frustrated Lewis pairs constructed on Cs‐Beta for aldol condensation of methyl acetate with formaldehyde","authors":"Kaipeng Cao, Mei Ye, Guoliang Zhang, Jie Li, Gang Wang, Chunshan Li","doi":"10.1002/aic.18936","DOIUrl":"https://doi.org/10.1002/aic.18936","url":null,"abstract":"The solid frustrated Lewis pairs (FLPs) catalyst is a new promising field in catalysis but replete with challenges regarding catalyst preparation and characterization. Herein, a facile acid–base reconstruction strategy is proposed for FLPs catalyst construction based on Beta zeolite. Cs<jats:sup>+</jats:sup> was first induced by the hydrated extra‐framework aluminum (EFAL) Lewis acid site to form unstable acid–base adducts. Then, Cs<jats:sup>+</jats:sup> migrates to adjacent Si‐OH and develops Si–O–Cs Lewis base species under elevated temperature while regenerating EFAL Lewis acid centers, establishing FLP structure. A spectroscopic method for competitive adsorption of acid–base molecules has been established for characterizing FLPs, and the moderate‐strong strength Lewis acid–base pairs were confirmed on 8.1Cs‐Beta‐ex by systematic characterization. This engineered FLPs catalyst demonstrates exceptional synergy in aldol condensation of methyl acetate and formaldehyde to methyl acrylate, achieving a 5.8‐fold enhancement in STY versus conventional impregnated catalysts at ca. 8 wt% Cs loading.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"23 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144613011","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}
{"title":"Integrated catalyst‐reactor design for benzylic C‐H oxidation: NiCo2O4 nanoarrays on metal foam in continuous flow","authors":"Xiaohui Zhang, Xude Yu, Zhuo Chen, Jian Chen, Jianhong Xu","doi":"10.1002/aic.18942","DOIUrl":"https://doi.org/10.1002/aic.18942","url":null,"abstract":"The selective oxidation of benzylic C‐H bonds to aryl ketones and alcohols holds significant importance in fine chemical synthesis. This study introduces a continuous‐flow aerobic oxidation strategy employing nickel foam‐supported NiCo<jats:sub>2</jats:sub>O<jats:sub>4</jats:sub> spinel oxides as highly efficient heterogeneous catalysts. Prepared via electrodeposition, the catalysts feature nanosheet arrays (~5 nm thick), enabling efficient diffusion of liquid‐phase substrates into the solid catalyst. In a micro‐packed bed reactor, the open‐cell nickel foam, with (~160 μm pores), enhances gas–liquid mass transfer. This strategy achieved >96% fluorene oxidation conversion and >98% selectivity within a short residence time (48 min), with stable performance over 130 h. The method was successfully applied to 13 diverse benzylic C–H substrates. Mechanistic studies indicate a radical‐based pathway, with oxygen adsorption following the Langmuir–Hinshelwood model. Cobalt sites promote oxygen activation, while nickel sites enhance substrate adsorption. This work presents a safe and efficient approach, offering prospects for industrial applications.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"11 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144547305","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}
AIChE JournalPub Date : 2025-07-02DOI: 10.1002/aic.18937
Yuxin Chen, Qian Zhang, Shizhen Wang
{"title":"Mechanistic study for catalytic promiscuity of phenylalanine dehydrogenase induced by amino acid deep eutectic solvents","authors":"Yuxin Chen, Qian Zhang, Shizhen Wang","doi":"10.1002/aic.18937","DOIUrl":"https://doi.org/10.1002/aic.18937","url":null,"abstract":"Catalytic promiscuity of phenylalanine dehydrogenase (NTAaDH) induced by the amino acid deep eutectic solvents (AA‐DES) was studied. The activity of NTAaDH with the L‐Phe‐DES as substrate was 71.7‐fold that of the buffer system, while it was 24.4‐fold for L‐Lys‐DES. The half‐life of NTAaDH was enhanced by threefold of that of buffer at 50°C. Mechanism of catalytic promiscuity induced by AA‐DES was studied. AA‐DES can biomimetic intracellular environment with a crowding effect and provide a protective layer of enzyme. Analysis of the conformation change of NTAaDH indicated the shrinkage of the substrate channel. This study provided a new strategy for the solvent engineering for the oxidoreductases and further for industrial production.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"18 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144532957","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}