AIChE Journal最新文献_第9页

How small changes to methylated piperidinium cations impact the synthesis of zeolite SSZ ‐39 甲基化胡椒离子的微小变化如何影响分子筛SSZ‐39的合成

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-09-09 DOI: 10.1002/aic.70638

Onyinyechukwu Ukagha, Daniel F. Shantz

{"title":"How small changes to methylated piperidinium cations impact the synthesis of zeolite SSZ ‐39","authors":"Onyinyechukwu Ukagha, Daniel F. Shantz","doi":"10.1002/aic.70638","DOIUrl":"https://doi.org/10.1002/aic.70638","url":null,"abstract":"Here we report a synthesis study of SSZ‐39 with four different organic structure directing agents (OSDA). The goal was to determine how subtle changes to the OSDA architecture impact crystallization kinetics, material composition, and other properties. The most commonly used OSDA 3,5‐methyl‐ N,N ‐methyl piperidinium hydroxide (PIPPY) forms SSZ‐39 in approximately 24 h per literature reports, whereas 3,5‐methyl‐ N,N ‐ethyl piperidinium hydroxide forms SSZ‐13 in under 24 h. More interestingly, 2,6‐methyl‐ N,N ‐ethyl piperidinium hydroxide also crystallizes SSZ‐39 at rates comparable to PIPPY, albeit with a higher Si/Al ratio, whereas 2,6‐methyl‐ N,N ‐methyl piperidinium hydroxide forms SSZ‐39 but takes three to four days to complete crystallization. Experiments with mixtures of the two 2,6‐derivatives along with experiments with seed crystals strongly suggest that the methylated 2,6‐derivative is much less efficient in nucleating SSZ‐39. Interestingly, the two OSDAs that rapidly form SSZ‐39 are comparable in size whereas the methylated 2,6‐derivative is slightly smaller.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"11 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148915404","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

NiCo alloy–acid interfacial synergism for efficient lignin depolymerization with high selectivity to aromatic chemicals 镍合金-酸界面协同作用对木质素高选择性解聚

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-07-12 DOI: 10.1002/aic.70547

Hui Zou, Yugu Chen, Yi Qi, Jiayao Xu, Bowen Liu, Zhenqiang Zhang, Xueqing Qiu, Yanlin Qin

{"title":"NiCo alloy–acid interfacial synergism for efficient lignin depolymerization with high selectivity to aromatic chemicals","authors":"Hui Zou, Yugu Chen, Yi Qi, Jiayao Xu, Bowen Liu, Zhenqiang Zhang, Xueqing Qiu, Yanlin Qin","doi":"10.1002/aic.70547","DOIUrl":"10.1002/aic.70547","url":null,"abstract":"Selective depolymerization of industrial lignin into separable aromatic chemicals is crucial for a renewable carbon cycle, yet its condensed structure and parallel reactions severely limit monomer yield and selectivity. We report a hierarchical porous NiCo alloy catalyst with a Lewis acid-enriched metal–acid interface for efficient lignin hydrogenolysis. Alloying-induced electronic reconstruction promotes charge transfer from Ni to Co, downshifting the d-band center to optimize oxygenated intermediate adsorption, lower C–O cleavage energy barriers, and suppress overhydrogenation and recondensation. The optimized Ni:Co = 1:2 catalyst affords approximately 22 wt% phenolic monomers with 92.3% selectivity under mild conditions. Structural analyses confirm extensive cleavage of β-O-4, β-β, and β-5 linkages with reduced molecular weight, and the catalyst shows good magnetic recyclability. This work establishes a direct correlation between electronic structure modulation and interfacial catalytic synergy, providing a scalable strategy for the efficient valorization of technical lignin into aromatic chemicals.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148429025","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 carbon cycling enables near-100% CO selective CO2 hydrogenation on carrier-free Cu catalyst 动态碳循环可以在无载体Cu催化剂上实现近100%的CO选择性CO2加氢

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-06-10 DOI: 10.1002/aic.70504

Yajie Yu, Haiyi Chen, Kaiji Xu, Jinxin He, Bin Chen, Kok Bing Tan, Dongren Cai, Guowu Zhan

{"title":"Dynamic carbon cycling enables near-100% CO selective CO2 hydrogenation on carrier-free Cu catalyst","authors":"Yajie Yu, Haiyi Chen, Kaiji Xu, Jinxin He, Bin Chen, Kok Bing Tan, Dongren Cai, Guowu Zhan","doi":"10.1002/aic.70504","DOIUrl":"https://doi.org/10.1002/aic.70504","url":null,"abstract":"Conventional supported Cu catalysts for the reverse water-gas shift (RWGS) reaction suffer from activity-selectivity trade-offs and stability issues. Herein, we report a carrier-free Cu catalyst (bio-Cu) synthesized via a pollen-templated strategy. The template creates a hierarchical porous framework and enables in situ carbon doping (~4 wt%), ensuring homogeneous Cu dispersion and inhibiting agglomeration. In the RWGS reaction, the bio-Cu catalyst exhibits outstanding performance, achieving >99.1% CO selectivity with 25.3% CO2 conversion at 340°C and 3 MPa, approximately 3.2 times higher than a conventional Cu benchmark. Under ambient pressure at 450°C, it maintains 30.5% conversion with 99.99% CO selectivity and shows exceptional stability over 100 h. Mechanistic studies reveal that carbon doping generates electron-deficient Cuδ+ species and promotes a synergistic carbon cycle that operates alongside the conventional redox pathway, collectively enhancing the catalytic efficiency. This work provides new insights into the rational design of high-performance, carrier-free CO2 hydrogenation catalysts.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904084","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

Kinetics evidence for oxidized-site ensemble effects in surfactant-modified vanadium phosphorus oxide catalysts for n-butane oxidation 表面活性剂修饰钒磷氧化物催化剂氧化位系综效应的动力学证据

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-06-19 DOI: 10.1002/aic.70511

Ali Raza Khan, Bingxu Chen, Zhongyao Zhang, Yao Shi, Wenyao Chen, Longqin Gu, Xinggui Zhou, Xuezhi Duan

{"title":"Kinetics evidence for oxidized-site ensemble effects in surfactant-modified vanadium phosphorus oxide catalysts for n-butane oxidation","authors":"Ali Raza Khan, Bingxu Chen, Zhongyao Zhang, Yao Shi, Wenyao Chen, Longqin Gu, Xinggui Zhou, Xuezhi Duan","doi":"10.1002/aic.70511","DOIUrl":"https://doi.org/10.1002/aic.70511","url":null,"abstract":"Selective oxidation of n-butane to maleic anhydride (MA) is fundamentally limited by the activity-selectivity trade-off, and the origin of selectivity control remains debated. Here we show that surfactant-mediated modification of vanadium phosphorus oxide catalysts can shift the reaction network toward MA by suppressing competing carbon oxides (COx) formation. We establish a kinetic framework that explains this selectivity shift through coupled redox-site balance and product-branching kinetics. Kinetic analysis identifies the COx to MA branching parameter (𝛾) as a key descriptor of intrinsic selectivity and reveals that MA formation requires an ensemble instead of an isolated site. These results provide direct kinetic evidence that MA selectivity is governed not only by the electronic properties of the redox sites, but also by ensemble-dependent transition-state formation on the site domains. This work offers both a mechanistic interpretation and a practical model for the ensemble effect that influences MA yield in n-butane oxidation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904293","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

Context is all you need: Toward autonomous model-based process design using agentic AI in flowsheet simulations 上下文就是你所需要的：在流程图模拟中使用代理AI进行自主的基于模型的流程设计

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-06-24 DOI: 10.1002/aic.70488

Pascal Schäfer, Lukas J. Krinke, Martin Wlotzka, Norbert Asprion

引用次数: 0

Synergistic enhancement of activity and stability for haloalcohol dehalogenase in aqueous-organic biphasic systems 水-有机双相体系中卤醇脱卤酶活性和稳定性的协同增强

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-06-25 DOI: 10.1002/aic.70531

Xuan-Ye Zhu, Shuang-Ying Zhao, Xin-Yu Song, Qian-Qian Liu, Shi-Hao Zhou, Ren-Chao Zheng, Xiao-Ling Tang, Yu-Guo Zheng

{"title":"Synergistic enhancement of activity and stability for haloalcohol dehalogenase in aqueous-organic biphasic systems","authors":"Xuan-Ye Zhu, Shuang-Ying Zhao, Xin-Yu Song, Qian-Qian Liu, Shi-Hao Zhou, Ren-Chao Zheng, Xiao-Ling Tang, Yu-Guo Zheng","doi":"10.1002/aic.70531","DOIUrl":"https://doi.org/10.1002/aic.70531","url":null,"abstract":"The haloalcohol dehalogenase-catalyzed conversion of 1,3-dichloro-2-propanol to epichlorohydrin is a promising biosynthetic route. However, poor stability of substrate and product in aqueous media requires an aqueous-organic biphasic system, which challenges the enzyme's catalytic performance and conformational robustness. To address these bottlenecks, this study developed a synergistic protein engineering strategy via structural analysis and computer-aided rational design. Long-range conformational modulation and direct substrate–enzyme interaction optimization were combined to improve the catalytic efficiency, and a holistic stabilization strategy that coordinates rational reshaping of organic solvent channels and optimization of protein binding free energy was proposed to enhance stability in the biphasic system. The obtained variant (HheC4MR123A+A159T+L143N+V206A+F244W) exhibited a 16.1-fold prolonged half-life (138.3 h) and 3.5-fold higher catalytic efficiency (kcat/Km) than the parental enzyme. The engineering strategy established in this work not only broadens the application prospects of haloalcohol dehalogenases, but also provides new insights for protein engineering in organic or biphasic systems.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904382","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 deep-learning-enhanced multi-objective framework for crystallization kinetics determination via image analysis 一个通过图像分析进行结晶动力学测定的深度学习增强多目标框架

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-07-19 DOI: 10.1002/aic.70548

Tuo Yao, Zishuo Fu, Muyang Li, Zhenguo Gao, Junbo Gong

{"title":"A deep-learning-enhanced multi-objective framework for crystallization kinetics determination via image analysis","authors":"Tuo Yao, Zishuo Fu, Muyang Li, Zhenguo Gao, Junbo Gong","doi":"10.1002/aic.70548","DOIUrl":"10.1002/aic.70548","url":null,"abstract":"The optimization of crystallization kinetic parameters is frequently hindered by model variability and the prohibitive computational and experimental costs of traditional statistical analysis. The development of deep learning for image analysis provides a viable solution to this challenge. Here, we proposed a multi-objective optimization framework leveraging deep learning-based image analysis to expand the dimensionality of observable process variables. We determined 13 kinetic parameters simultaneously using non-dominated sorting genetic algorithm-III by integrating three distinct residual functions—solute concentration, particle size distribution, and agglomeration rate. While the simulation results exhibited good agreement with respect to concentration profiles and agglomeration rates, notable deviations in PSD shape were observed. These discrepancies were analyzed from the perspective of numerical stability in the simulation process, specifically the stringent constraints on flux diffusion rates required to mitigate numerical dispersion. This multi-objective optimization approach provides a scalable pathway for the high-throughput determination of complex crystallization kinetics.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148498983","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

Population balance modeling and digital design of degree of agglomeration in industrial crystallization 工业结晶集聚度的人口平衡建模与数字化设计

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-06-13 DOI: 10.1002/aic.70502

Yung-Shun Kang, Hemalatha Kilari, Neda Nazemifard, C. Benjamin Renner, Yihui Yang, Charles Papageorgiou, Zoltan K. Nagy

{"title":"Population balance modeling and digital design of degree of agglomeration in industrial crystallization","authors":"Yung-Shun Kang, Hemalatha Kilari, Neda Nazemifard, C. Benjamin Renner, Yihui Yang, Charles Papageorgiou, Zoltan K. Nagy","doi":"10.1002/aic.70502","DOIUrl":"https://doi.org/10.1002/aic.70502","url":null,"abstract":"This study presents a coupled population balance model (PBM) for describing the degree-of-agglomeration (DoA) in crystallization by independently tracking total particle and agglomerate number densities. Applied to an industrial active pharmaceutical ingredient, the model outperformed bridge-counting methods and accurately captured DoA trends using only inline concentration and crystal size distributions (CSDs). An optimization strategy minimizing agglomeration through temperature and cooling adjustments showed that thermal cycling reduced agglomeration and enhanced crystallinity. A multi-objective optimization revealed improvements in dispersity and crystallinity, albeit with reduced particle size. Model-based quality-by-control profiles surpassed the original quality-by-design recipe in agglomeration control and robustness, validated by image analysis and scanning electron microscopy. The optimized strategy also shortened batch times without compromising quality, demonstrating the benefits of digital design in crystallization optimization.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/aic.70502","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148903799","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A four-step thermocatalytic route for converting CO2 into high-purity oxalic acid 将二氧化碳转化为高纯度草酸的四步热催化途径

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-06-15 DOI: 10.1002/aic.70505

Hao Feng, Muhammad Kashif Khan, Lei Li, Hongyan Ma, Xinhua Liang

引用次数: 0

Unraveling synergy between hierarchical pores and acidity in Beta zeolites for boosting urea-to-melamine conversion 揭示β沸石中分层孔隙和酸度之间的协同作用，以促进尿素到三聚氰胺的转化

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-06-12 DOI: 10.1002/aic.70510

Weijian Lu, Guilin Li, Lulu Bai, Kaixin Tao, Min Wang, Yao-Feng Wang, Xiangping Zhang, Shaojuan Zeng

{"title":"Unraveling synergy between hierarchical pores and acidity in Beta zeolites for boosting urea-to-melamine conversion","authors":"Weijian Lu, Guilin Li, Lulu Bai, Kaixin Tao, Min Wang, Yao-Feng Wang, Xiangping Zhang, Shaojuan Zeng","doi":"10.1002/aic.70510","DOIUrl":"https://doi.org/10.1002/aic.70510","url":null,"abstract":"Conventional solid catalysts for melamine synthesis from urea suffer from low activity and rapid deactivation. Herein, we developed a series of hierarchical Beta zeolites with tunable architectures (hollow and non-hollow) and abundant acid sites via a facile hydrothermal strategy. The optimized hollow Ho-B30 catalyst achieved a remarkable 92.3% melamine yield under mild conditions (400°C, 0.4 MPa), outperforming conventional microporous zeolite and industrial catalyst by 112.7% and 47.0%, respectively. Systematic investigations revealed a synergy between hierarchical pores and acidity: the hollow hierarchical pores enhance molecular transport, improving accessibility and utilization of acid sites, which collectively boost the catalytic performance. The catalyst also exhibited excellent stability over five cycles. Meanwhile, an integrated temperature-controlled purification strategy enabled direct production of high-purity melamine (98.3%). Reaction pathways were further elucidated by comprehensive analyses and DFT calculations. This work provides fundamental insights into hierarchical pores-acidity synergy for the rational design of efficient zeolite catalysts.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 10","pages":""},"PeriodicalIF":4.4,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148903782","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