AIChE Journal最新文献_第10页

Stable boron catalysis via B-O-Ce linkage for oxidative dehydrogenation of propane B-O-Ce键稳定硼催化丙烷氧化脱氢反应

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-07-05 DOI: 10.1002/aic.70543

Chi Wang, Juncheng Wu, Yi Cheng, Jinshu Tian, Chong Hao, Guan Sheng, Lingkun Wu, Yonghe Li, Zailai Xie

引用次数: 0

GraphRAG for engineering diagrams: ChatP&ID enables LLM interaction with P&IDs 用于工程图的GraphRAG: ChatP & ID使LLM能够与P& ID进行交互

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-07-01 DOI: 10.1002/aic.70540

Achmad Anggawirya Alimin, Artur M. Schweidtmann

{"title":"GraphRAG for engineering diagrams: ChatP&ID enables LLM interaction with P&IDs","authors":"Achmad Anggawirya Alimin, Artur M. Schweidtmann","doi":"10.1002/aic.70540","DOIUrl":"10.1002/aic.70540","url":null,"abstract":"Piping and Instrumentation Diagrams (P&IDs) are central to process engineering workflows, yet extracting information from them remains a tedious and time-consuming task. This work introduces ChatP&ID, a framework enabling natural-language interaction with smart P&IDs through Graph Retrieval-Augmented Generation (GraphRAG), to our knowledge, the first application and benchmark of GraphRAG to structured engineering diagrams. DEXPI-encoded P&IDs are transformed into structured knowledge graphs, enabling reliable, grounded querying by large language model (LLM) agents. Benchmarking across commercial LLM APIs demonstrates that graph-based representations improve response accuracy by 18% over raw image inputs and reduce token costs by 85% compared to directly ingesting smart P&ID files. Among the retrieval strategies evaluated, ContextRAG achieves the highest accuracy (91%) at only $0.004 per query using GPT-5-mini. For smaller open-source models, vector-based retrieval improves accuracy by up to 40%. ChatP&ID lays practical groundwork for AI-assisted process engineering tasks, including Hazard and Operability Studies (HAZOP).","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.70540","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148365011","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

Physics-encoded transfer learning for scale-up modeling of CHO cell bioreactors 用于CHO细胞生物反应器按比例建模的物理编码迁移学习

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-07-13 DOI: 10.1002/aic.70542

Muyang Li, Ming Xiao, Zhe Wu

{"title":"Physics-encoded transfer learning for scale-up modeling of CHO cell bioreactors","authors":"Muyang Li, Ming Xiao, Zhe Wu","doi":"10.1002/aic.70542","DOIUrl":"10.1002/aic.70542","url":null,"abstract":"Developing reliable predictive models for mammalian cell bioreactors, particularly Chinese hamster ovary (CHO) cultures widely used in biopharmaceutical manufacturing, remains challenging due to severe data scarcity in industrial-scale reactors. While laboratory-scale experiments generate rich data sets, large-scale runs are expensive and sparsely sampled, making data-driven modeling unreliable. Transfer learning (TL) from laboratory to production scale therefore offers a promising strategy for scale-up modeling. However, conventional TL approaches based on freezing and fine-tuning perform poorly because scale-induced shifts in transport phenomena and hydrodynamics alter the effective input-output relationships of the process. In this work, we formulate bioprocess scale-up as a structured transfer learning problem where biological dynamics remain largely invariant while transport environments introduce scale-dependent modulation. We propose a physics-encoded TL method using Feature-wise Linear Modulation (FiLM) for data-efficient cross-scale modeling, achieving improved prediction accuracy compared with conventional TL and direct training on large-scale data.","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.70542","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148429026","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

Regulating CO2 hydrogenation pathways to methanol over Cu-based catalysts via Y modification 通过Y改性调节cu基催化剂上CO2加氢制甲醇的途径

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-06-18 DOI: 10.1002/aic.70528

Kaiwen Wang, Hecao Chen, Jinghong Zhou, Zhenhao Xi, Minghui Zhu

{"title":"Regulating CO2 hydrogenation pathways to methanol over Cu-based catalysts via Y modification","authors":"Kaiwen Wang, Hecao Chen, Jinghong Zhou, Zhenhao Xi, Minghui Zhu","doi":"10.1002/aic.70528","DOIUrl":"https://doi.org/10.1002/aic.70528","url":null,"abstract":"Precise modulation of Cu-based catalysts is crucial yet challenging. Herein, Y was introduced into Cu-ZnO catalysts to tune their electronic and structural features. Characterizations including in situ XRD, N2O titration, and TEM-EDS revealed that Y addition reduced metallic Cu nanoparticle size and enhanced dispersion within a Y-modified ZnO matrix, suggesting increased density of Cu+–O–Znδ+ interfacial sites. Quasi-in situ XPS revealed that Y incorporation induces charge transfer, decreasing the electron density on surface Cu0 and Cu+. In situ DRIFTS analysis identified the *CO pathway on Cu0 and the formate pathway on Cu+–O–Znδ+ sites. The reduced charge density of Cu0 suppressed the *CO pathway, while electron–deficient Cu+ promoted the transformation of bidentate formate into a more active monodentate configuration. Consequently, Y-induced electronic modification enhanced methanol turnover frequency from 15.3 to 19.2 h−1 by regulating CO2 hydrogenation pathways. This strategy may guide rational catalyst design and provide insights into CO2 hydrogenation.","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":"148903885","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

ORACLE: Online reinforcement-driven adaptive constraint learning engine for nonlinear optimization ORACLE：用于非线性优化的在线强化驱动自适应约束学习引擎

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-06-17 DOI: 10.1002/aic.70498

Zahir Aghayev, Dimitrios Voulanas, Eduardo Gildin, Burcu Beykal

{"title":"ORACLE: Online reinforcement-driven adaptive constraint learning engine for nonlinear optimization","authors":"Zahir Aghayev, Dimitrios Voulanas, Eduardo Gildin, Burcu Beykal","doi":"10.1002/aic.70498","DOIUrl":"10.1002/aic.70498","url":null,"abstract":"Constrained black-box optimization with machine learning models in process systems engineering faces two fundamental challenges: expensive function evaluations and highly constrained feasible spaces requiring extensive upfront sampling. We present ORACLE, to our knowledge the first reinforcement learning-based constrained data-driven optimization algorithm that simultaneously learns feasible regions and optimizes the objective function through unified adaptive learning. Neural network surrogates approximate expensive constraint and objective evaluations, while an adaptive validation mechanism safeguards against classifier false positives by triggering true evaluations when predictions are uncertain or candidate solutions exceed the current optimum. A feasibility classifier provides probability estimates and gradient information to guide a Soft Actor-Critic agent toward feasible regions, with validated samples driving incremental surrogate refinement throughout the optimization process. Applied to a 2-dimensional benchmark, the 5-dimensional G04 function, and a 36-dimensional waterflooding problem with 416 constraints, the framework achieves order-of-magnitude computational savings compared to prior classification-based approaches while guaranteeing feasible solutions.","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":"148291389","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

Hierarchically engineered electrocatalysts for durable oxygen reduction in zinc–air batteries 分级设计的锌-空气电池持久氧还原电催化剂

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-07-08 DOI: 10.1002/aic.70545

Rui Guo, Houting Xie, Zhen Liu, Jiamin Lan, Bufeng Zhang, Omid Mazaheri, Shuaijun Pan

{"title":"Hierarchically engineered electrocatalysts for durable oxygen reduction in zinc–air batteries","authors":"Rui Guo, Houting Xie, Zhen Liu, Jiamin Lan, Bufeng Zhang, Omid Mazaheri, Shuaijun Pan","doi":"10.1002/aic.70545","DOIUrl":"10.1002/aic.70545","url":null,"abstract":"Rechargeable zinc–air batteries (ZABs) are promising energy storage systems but are limited by sluggish oxygen reduction reaction (ORR) kinetics at the air cathode. Herein, we report hierarchically engineered cobalt tetraaminophthalocyanine/MXene (CoPc/MXene) electrocatalysts prepared via cetyltrimethylammonium bromide-mediated self-assembly. The resulting hierarchical architecture suppresses molecular aggregation and promotes O2 diffusion, OH− transport, and electron conduction, thereby improving three-phase mass transport and Co–N4 activity. Concurrently, this interfacial assembly enables Co–Ti coupling that modulates the Co 3d electronic structure, shifts the d-band center upward, and optimizes ORR intermediate adsorption. Consequently, CoPc/MXene delivers a half-wave potential of 0.85 V and cycling durability exceeding 1200 h, outperforming the Pt/C+RuO2-based benchmark. The corresponding ZAB achieves a high power density of 167 mW cm−2 and a specific capacity of 869 mAh g−1. This work provides a hierarchical interface engineering strategy for durable electrocatalysts in metal–air batteries and related gas-involving electrochemical 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":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/aic.70545","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148408817","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

Steam-induced dimeric CoOx sites with strong Lewis acid–base pairs for boosting propane dehydrogenation 蒸汽诱导的具有强刘易斯酸碱对的二聚CoOx位点促进丙烷脱氢

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-06-18 DOI: 10.1002/aic.70517

Shaojia Song, Xinxin Zhang, Xueqiu Wu, Baiting Long, Meizan Jing, Mengxi Liu, Yuqi Yang, Zhen Zhao, Riguang Zhang, Jian Liu, Weiyu Song, Chunming Xu

{"title":"Steam-induced dimeric CoOx sites with strong Lewis acid–base pairs for boosting propane dehydrogenation","authors":"Shaojia Song, Xinxin Zhang, Xueqiu Wu, Baiting Long, Meizan Jing, Mengxi Liu, Yuqi Yang, Zhen Zhao, Riguang Zhang, Jian Liu, Weiyu Song, Chunming Xu","doi":"10.1002/aic.70517","DOIUrl":"https://doi.org/10.1002/aic.70517","url":null,"abstract":"Propane dehydrogenation (PDH) is an on-purpose route for propylene production. High-temperature steam is inherent in catalyst regeneration via coke combustion, making it essential to elucidate the steam-induced active site evolution and its effect on PDH performance. Herein, combined spectroscopic characterizations and metadynamics simulations reveal that controlled steam pre-treatment transforms isolated framework Co2+ sites into dimeric CoOx sites, yielding a propylene formation rate about 8 times that of the untreated catalyst. The superior performance of dimeric CoOx sites is attributed to the enhanced Lewis acidity at the Co2+ centers and increased basicity at nearby oxygen atoms, facilitating propane C–H bond cleavage via a σ-bond metathesis mechanism. The efficient PDH performance of the dimeric CoOx structure was conceptually validated through an ion-exchange procedure from the cobaltosilicate zeolite. This work offers a new strategy for constructing highly active dimeric CoOx sites for PDH and provides mechanistic insights into the co-catalyzed PDH reaction.","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":"148904290","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

Adsorption-promoted oxidation of sulfides to sulfones using TiO2@nitrogen-doped hierarchical porous carbon catalyst 二氧化钛@氮掺杂分级多孔碳催化剂催化硫化物氧化成砜

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.70551

Zhendong Yu, Fan Liu, Jiangdong Bai, Peiwen Wu, Minmeng Tang, Feng Liu, Weiming Zhai, Mingfeng Li, Zhichang Liu, Wenshuai Zhu

{"title":"Adsorption-promoted oxidation of sulfides to sulfones using TiO2@nitrogen-doped hierarchical porous carbon catalyst","authors":"Zhendong Yu, Fan Liu, Jiangdong Bai, Peiwen Wu, Minmeng Tang, Feng Liu, Weiming Zhai, Mingfeng Li, Zhichang Liu, Wenshuai Zhu","doi":"10.1002/aic.70551","DOIUrl":"10.1002/aic.70551","url":null,"abstract":"Through host-guest regulation, an adsorption-promoted catalytic oxidation strategy is developed to overcome mass transfer limitations in micro-mesoscale chemical engineering processes. Host metal–organic frameworks derived Ti-NAC (TiO2@nitrogen-doped hierarchical porous carbon) are synthesized via parallel chemical activation. The optimized structure achieved an ultra-high surface area of 2819 m2/g, with pores expanding from 0.6 to >2.0 nm, enabling adsorption of 0.9 nm guest aromatic sulfide substrates. π–π interactions drive the adsorption following second-order kinetics and Langmuir–Freundlich models. Strong metal-support interactions altered the Ti3+/Ti4+ microenvironment, and highly dispersed TiO2 transferred electrons to the carbon π-plane, activating peroxides to generate ·OH radicals by DFT. Under enhanced adsorption, ·OH rapidly oxidized substrates to sulfones with a turnover frequency of 519 h−1, revealing a key mechanism for adsorption-promoted catalytic conversion in oil refining.","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":"148429027","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 triphasic heterojunction via mixing CuO with distinct electroreduction properties for CO2 electrocatalysis 通过混合具有不同电还原性能的CuO构建三相异质结用于CO2电催化

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-09-08 Epub Date: 2026-07-03 DOI: 10.1002/aic.70527

Xilin Zeng, Peng Zhao, Hao Jiang, Yuan He, Lei Yang, Borong Sun, Shaowei Yang, Qiuyu Zhang, Hepeng Zhang

{"title":"Constructing triphasic heterojunction via mixing CuO with distinct electroreduction properties for CO2 electrocatalysis","authors":"Xilin Zeng, Peng Zhao, Hao Jiang, Yuan He, Lei Yang, Borong Sun, Shaowei Yang, Qiuyu Zhang, Hepeng Zhang","doi":"10.1002/aic.70527","DOIUrl":"https://doi.org/10.1002/aic.70527","url":null,"abstract":"Achieving efficient, large-scale electrochemical CO2 reduction (CO2RR) to C2+ products, while unraveling the relationship between the valence-state interactions of copper-based catalysts and product selectivity, represents a major challenge. Herein, a hierarchical Cu/Cu2O/CuO triphasic electrocatalyst (Cu-Mix) was designed via integrating two CuO species with distinct electro-reducibility followed by controlled electrochemical reduction. Cu-Mix delivered a C2H4 Faraday efficiency of 68% at −1400 mA cm−2 and a remarkable −1061 mA cm−2 partial current density for C2H4 and maintained over 93% CO2RR activity for 165 h at −600 mA cm−2. Scalable synthesis of Cu-Mix for 2.37 m2 electrodes and retained high-current-densities CO2RR performance confirmed industrial viability. Mechanistic studies revealed that the flake-sphere morphology and triphasic interface jointly optimized CO adsorption and water activation, and significantly reduced the formation energy barrier of *CHO to promote asymmetric C-C coupling. This study presents a simple, scalable strategy for constructing triphasic copper heterojunction electrocatalyst for efficient CO2-to-C2H4 conversion.","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":"148904106","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

Dimensionless modeling of the electro-fluid interactions in DBD plasma reactors for CO2 splitting DBD等离子体反应器中CO2裂解电流体相互作用的无因次建模

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.70532

Giovanni Palma, Umberto Pasqual Laverdura, Nicola Lisi, Fausto Gallucci, Gabriele Centi

{"title":"Dimensionless modeling of the electro-fluid interactions in DBD plasma reactors for CO2 splitting","authors":"Giovanni Palma, Umberto Pasqual Laverdura, Nicola Lisi, Fausto Gallucci, Gabriele Centi","doi":"10.1002/aic.70532","DOIUrl":"https://doi.org/10.1002/aic.70532","url":null,"abstract":"Non-thermal dielectric barrier discharge (DBD) reactors are intensively studied for CO2 splitting, yet the absence of proper scaling approaches continues to hinder predictive design and scale-up. Here, we establish a unified electro-chemo-fluid framework that rationalizes reactor behavior across geometries, discharge lengths, and flow rates by integrating Lissajous diagnostics, performance analysis, and dimensionless modeling. Electrical observables scale with plasma power and reactor architecture, whereas CO2 conversion and energy efficiency are dictated by gas throughput relative to the specific energy input (SEI), demonstrating that performance cannot be inferred from the discharge state alone. Instead, it emerges from the coupled action of electro-fluid forcing and chemo-fluid transport-reaction processes. This interplay is captured through Masuda, Reynolds, and Damköhler numbers, which collapse both present and literature data onto a single monotonic trend. The proposed framework enables predictive comparison, design, and scale-up of DBD reactors beyond empirical metrics.","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":"148904383","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