AIChE Journal最新文献_第4页

Subsurface Ce dopants in Bi2MoO6 monolayers as promoters for photocatalytic C-N coupling reaction Bi2MoO6单层中亚表面Ce掺杂物作为光催化C-N偶联反应的促进剂

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-09 DOI: 10.1002/aic.18886

Yingzhang Shi, Zhecheng Fang, Jinqi Li, Zhiwen Wang, Xinwei Cui, Jiayi Guo, Chen Huang, Wenda Zhang, Yujie Song, Jie Fu

{"title":"Subsurface Ce dopants in Bi2MoO6 monolayers as promoters for photocatalytic C-N coupling reaction","authors":"Yingzhang Shi, Zhecheng Fang, Jinqi Li, Zhiwen Wang, Xinwei Cui, Jiayi Guo, Chen Huang, Wenda Zhang, Yujie Song, Jie Fu","doi":"10.1002/aic.18886","DOIUrl":"https://doi.org/10.1002/aic.18886","url":null,"abstract":"Understanding the role of subsurface dopants in photocatalysis is still highly challenging, although doping has always been one of the universal strategies for improving photocatalytic performance. Herein, Ce-doped Bi2MoO6 monolayers were prepared for the photocatalytic C–N coupling reaction. Effects of subsurface Ce dopants on photocatalysis were investigated deeply via a series of characterizations and density functional theory calculations. Especially, subsurface Ce facilitates the migration of photogenerated electrons and enhances the adsorption of nitrobenzene. Ce-induced oxygen vacancies promote the formation of more frustrated Lewis acid–base pairs (Mo/O), facilitating the adsorption of benzyl alcohol. It establishes efficient pathways for the transfer of carriers to the reactants. Thus, the typical Ce (0.04 mmol)-doped Bi2MoO6 exhibited a nitrobenzene conversion of 94.5% and a secondary amine selectivity of 99.1%. This work focuses on the role of subsurface dopants in photocatalysis, providing new insights for the design of high-efficiency photocatalysts and the investigation of structure–function relationships.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"118 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143926923","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

Manipulating central intermolecular interaction in confined nanochannels for fast transport 在受限制的纳米通道中操纵中心分子间相互作用以实现快速运输

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-08 DOI: 10.1002/aic.18893

Jingjing Chen, Yongjian Yang, Tao Zhou, Xiaoli Wu, Chongchong Chen, Ye Wan, Jianhua Liu, Zhirong Yang, Jingtao Wang

{"title":"Manipulating central intermolecular interaction in confined nanochannels for fast transport","authors":"Jingjing Chen, Yongjian Yang, Tao Zhou, Xiaoli Wu, Chongchong Chen, Ye Wan, Jianhua Liu, Zhirong Yang, Jingtao Wang","doi":"10.1002/aic.18893","DOIUrl":"https://doi.org/10.1002/aic.18893","url":null,"abstract":"The study of molecule transport within confined nanochannels is crucial to developing high-performance membranes. Previous studies mainly focus on the interfacial molecule transport; however, the central molecule transport, equally crucial, has been disregarded. Herein, vertically aligned vermiculite-based (Vr-based) membranes with long-range nanochannels are engineered to ensure a stable flow. Meanwhile, the channel surfaces are functionalized (–CH3, –NH2, and –CF3 groups) to tune the interaction with interfacial molecules, thus affecting the intermolecular interaction of central molecules. We demonstrate that strong channel-molecule interaction between polar walls and protonic solvents can impede the formation of hydrogen-bond networks in central molecules, thus reducing the central intermolecular interaction and enabling fast transport. For instance, the Vr-CF3 membrane displays a 69% improvement in water permeance in comparison to the Vr-CH3 membrane, achieving 13.0 LMH bar−1. Nevertheless, nonpolar walls with weak channel-molecule interaction show uninfluenced intermolecular interaction, giving comparable transport ability for both protonic and non-protonic solvents.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"23 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143920937","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

Construction of dual cofactor-driven biocatalytic system for effective production of chiral amino acids 双辅因子驱动手性氨基酸生物催化体系的构建

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-08 DOI: 10.1002/aic.18894

Feng Cheng, Ju-Mou Li, Feng-Qin Sun, Ya-Ting Gao, Shu-Ping Zou, Jian-Miao Xu, Ya-Ping Xue, Yu-Guo Zheng

{"title":"Construction of dual cofactor-driven biocatalytic system for effective production of chiral amino acids","authors":"Feng Cheng, Ju-Mou Li, Feng-Qin Sun, Ya-Ting Gao, Shu-Ping Zou, Jian-Miao Xu, Ya-Ping Xue, Yu-Guo Zheng","doi":"10.1002/aic.18894","DOIUrl":"https://doi.org/10.1002/aic.18894","url":null,"abstract":"Asymmetric reductive amination is essential for producing chiral amino acids, yet optimizing intracellular cofactor utilization for this process remains challenging. Herein, we developed a dual cofactor-driven biocatalytic system (DuCoCat) that utilizes both intracellular NAD(H) and NADP(H). Initially, the cofactor dependence of a glutamate dehydrogenase (GluDH) was engineered to exhibit dual cofactor preference, achieving a 163.3-fold increase in cofactor-preference factor. This engineered GluDH was coupled with a dual cofactor-dependent glucose dehydrogenase to form a DuCoCat system. To improve the efficiency of the DuCoCat system, we developed a kinetic model for the DuCoCat system and applied metabolic engineering to enhance intracellular cofactor concentrations, thereby optimizing the DuCoCat-driven biocatalytic process. This approach led to efficient and cost-effective amino acid synthesis with high space–time yield. Scale-up experiments were conducted for the synthesis of L-phosphinothricin, and an economic analysis based on optimized scale-up data demonstrated the process's commercial viability.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"73 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143920947","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 unified theory for gas–particle flow stress with particle friction and interstitial fluid effects 含颗粒摩擦和间隙流体效应的气粒流动应力的统一理论

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-08 DOI: 10.1002/aic.18868

Xinyao Guo, Guodong Liu, Gianandrea Vittorio Messa, Maoran Zhao, Huanpeng Liu

引用次数: 0

Cake formation in the filtration of associative microgel suspensions 结合微凝胶悬浮液过滤时形成的滤饼

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-07 DOI: 10.1002/aic.18876

Swati Kaushik, Steven Meeker, Guillaume Ovarlez

引用次数: 0

CO2 capture with hydrophobic halogen-free natural deep eutectic solvents: Perturbed-Chain Statistical Associating Fluid Theory modeling and molecular insights 二氧化碳捕获与疏水无卤天然深共晶溶剂：扰动链统计关联流体理论建模和分子见解

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-05 DOI: 10.1002/aic.18878

Gangqiang Yu, Yuxuan Fu, Wenbo Mu, Nan Wang, Iman Bahrabadi Jovein, Biaohua Chen, Gabriele Sadowski, Xiaoyan Ji, Christoph Held

{"title":"CO2 capture with hydrophobic halogen-free natural deep eutectic solvents: Perturbed-Chain Statistical Associating Fluid Theory modeling and molecular insights","authors":"Gangqiang Yu, Yuxuan Fu, Wenbo Mu, Nan Wang, Iman Bahrabadi Jovein, Biaohua Chen, Gabriele Sadowski, Xiaoyan Ji, Christoph Held","doi":"10.1002/aic.18878","DOIUrl":"https://doi.org/10.1002/aic.18878","url":null,"abstract":"This work systematically investigates CO2 capture with hydrophobic halogen-free natural deep eutectic solvents (NADES) as absorbents from both thermodynamic and molecular perspectives. A series of NADES consisting of decanoic acid, menthol, thymol, and lidocaine as hydrogen bond acceptors/donors (HBAs/HBDs) were prepared, and the CO2 solubility in them was determined experimentally. Perturbed-Chain Statistical Associating Fluid Theory has been first extended to simultaneously predict the thermodynamic properties (i.e., Henry's constants, enthalpy change, Gibbs free energy change and entropy change for CO2 absorption in NADESs) as well as viscosity by combining with entropy scaling theory. Molecular insights into the structure–property relationship between different HBA/HBD structures and CO2 solubility were revealed by quantum chemical calculations and molecular dynamics simulations. This work provides theoretical guidance for the development and screening of novel NADES for efficient CO capture.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"23 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143905655","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

Vapor‐liquid equilibrium, thermodynamic properties, process simulation and economic evaluation of CPME and methanol system CPME和甲醇体系的汽液平衡、热力学性质、过程模拟和经济评价

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-03 DOI: 10.1002/aic.18877

Kedar Joshi, Vyomesh M. Parsana, Priyank Khirsariya, Mahinder Ramdin, Thijs J. H. Vlugt

引用次数: 0

Modeling bubble dynamics in rotating foam stirrer reactors: A computational fluid dynamics approach incorporating gas–solid interactions 旋转泡沫搅拌反应器中的气泡动力学建模：一种结合气固相互作用的计算流体动力学方法

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-02 DOI: 10.1002/aic.18874

Jie Mao, Weibin Shi, Yi Ouyang, Xueqin Zhang, Bingde Zheng, Hongjie Yang, Yayan Huang, Na Zhang, Jing Ye, Meitian Xiao, Yucheng Yang

{"title":"Modeling bubble dynamics in rotating foam stirrer reactors: A computational fluid dynamics approach incorporating gas–solid interactions","authors":"Jie Mao, Weibin Shi, Yi Ouyang, Xueqin Zhang, Bingde Zheng, Hongjie Yang, Yayan Huang, Na Zhang, Jing Ye, Meitian Xiao, Yucheng Yang","doi":"10.1002/aic.18874","DOIUrl":"https://doi.org/10.1002/aic.18874","url":null,"abstract":"The rotating foam stirrer reactor (RFSR) employs a donut-shaped porous solid foam stirrer to enhance mass transfer in multiphase systems. However, the complex structure of the foam stirrer presents significant challenges for developing efficient computational models, impeding reactor optimization and scale-up. In this work, we developed a novel bubble breakup and coalescence model based on Liao's framework, incorporating the effects of the rotating porous media. A new bubble breakup mechanism was proposed, accounting for the friction and collisions between bubbles and the struts within the foam stirrer. By integrating this model with a porous media approach, we constructed a simplified three-dimensional computational fluid dynamics model of the RFSR. Simulation results reveal that bubble breakup within the porous medium is primarily driven by gas–solid interactions, leading to enhanced mass transfer. The model accurately predicts gas holdup and bubble size distributions, providing valuable insights for reactor design and scale-up.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"27 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143897492","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

Integrated mechanochemistry and filtrate recycling for sustainable production of phosphorylated cellulose nanofibers 综合机械化学和滤液回收可持续生产磷酸化纤维素纳米纤维

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-30 DOI: 10.1002/aic.18882

Xue Gao, Lei Zhang, Shaohuang Chen, Mei Cui, Renliang Huang, Wei Qi, Rongxin Su

{"title":"Integrated mechanochemistry and filtrate recycling for sustainable production of phosphorylated cellulose nanofibers","authors":"Xue Gao, Lei Zhang, Shaohuang Chen, Mei Cui, Renliang Huang, Wei Qi, Rongxin Su","doi":"10.1002/aic.18882","DOIUrl":"https://doi.org/10.1002/aic.18882","url":null,"abstract":"The commercial application of phosphorylated cellulose nanofibrils (PCNFs) is restricted by the high environmental burdens and production costs. In this study, we developed an integrated process incorporating solvent-free phosphorylation and recycled filtrate-based phosphorylation for sustainable production of PCNFs. The phosphorylation process consisting of solvent-free ball milling and heat curing was optimized, and the obtained PCNFs showed high charge content (3.78 mmol/g) and ultrafine diameter (~2.2 nm). The washing filtrates were recycled as the aqueous solutions used in heat soaking-based phosphorylation, which could be regarded as the substitute of pure urea and phosphates. Moreover, this integrated phosphorylation process exhibited enhanced environmental friendliness with an average reduction ratio of 14.7% across all impact categories, and the production cost decreased by 31.7% compared with the traditional production route, as the life cycle assessment and techno-economic analysis results revealed. This integrated process offers valuable guidance for the sustainable industrial-scale production and efficient commercialization of PCNFs.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"9 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143889920","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

Could the chemical industry mitigate rapid global cooling from a catastrophic volcanic eruption? 化学工业能减缓灾难性火山爆发造成的全球快速降温吗？

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-04-30 DOI: 10.1002/aic.18854

David S. Sholl

引用次数: 0