AIChE Journal最新文献

{"title":"Hydrogen‐dependent carbon–cost boundaries in catalytic hydropyrolysis of cellulose‐rich textile waste to aromatics","authors":"Xi Lin, Dongxian Li, Bingqing Shi, Shule Wang, Yanghao Jin, Jihuai Tan, Jia Wang, Jianchun Jiang, Arthur Ragauskas","doi":"10.1002/aic.70670","DOIUrl":"https://doi.org/10.1002/aic.70670","url":null,"abstract":"Over 90 million tonnes of textile waste are generated annually, yet its blended composition and chemical finishes limit conventional recycling. Here, cellulose‐rich textile waste was converted into aromatic hydrocarbons by ZSM‐5‐catalyzed hydropyrolysis, which promoted deoxygenation and aromatization of textile‐derived vapors. Across four real textile wastes, the process delivered aromatic hydrocarbon yields of 41.0%–56.0% with selectivity above 95%. A coupled LCA and TEA, built on an Aspen Plus process model, gave a cradle‐to‐gate GWP of 0.73 kg CO <jats:sub>2</jats:sub> ‐eq kg <jats:sup>−1</jats:sup> aromatics with gray hydrogen (37% lower than fossil‐based) and 0.59 kg CO <jats:sub>2</jats:sub> ‐eq kg <jats:sup>−1</jats:sup> with green hydrogen. The gray‐hydrogen route gave an MSP of US$0.68 kg <jats:sup>−1</jats:sup> , competitive with commercial mixed aromatics. These results show that hydrogen provenance governs the carbon footprint, whereas hydrogen price governs production cost, identifying low‐cost low‐carbon hydrogen as the decisive lever for scalable textile‐waste‐to‐aromatics conversion.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"157 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149010099","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":"Reduction‐driven fermi‐level equilibration for electron modulation of Rh/ ZnO ultrasmall nanoislands","authors":"Xicai Tian, Yuan Shu, Panpan Wang, Meiyu Shi, Ruotong Zhang, Pengfei Zhang","doi":"10.1002/aic.70660","DOIUrl":"https://doi.org/10.1002/aic.70660","url":null,"abstract":"Precise electronic control of metal sites is key to overcoming competitive adsorption in hydroformylation. Herein, we establish a dynamic electronic metal–support interaction in Rh–ZnO/SiO <jats:sub>2</jats:sub> catalyst, where atomically dispersed Rh on reducible ~2 nm ZnO nanoislands enables continuous electronic tuning of Rh. Unlike bulk ZnO, the lattice oxygen in these ultrasmall ZnO islands is more readily removed by H <jats:sub>2</jats:sub> , generating oxygen‐deficient ZnO islands. Notably, the Fermi level reshift is strongly correlated with the oxygen defect concentration as the reduction temperature increases from 100°C to 600°C, continuously driving electron transfer between Rh and ZnO. In styrene hydroformylation, this correlation translates into a volcano‐shaped activity dependence on the reduction temperature of Rh–ZnO/SiO <jats:sub>2</jats:sub> pretreatment. The optimal catalyst (RhZn‐400) outperforms its counterparts by factors of 3.5 and 1.5. Operando DRIFTS and DFT simulations identify the activity apex as a Sabatier optimum, where moderate electron enrichment achieves balanced adsorption of competing intermediates.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"392 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148979981","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":"Design framework for renewable chemical production systems with operating windows adapted to intermittent power supply","authors":"Xinshan Kong, Jing Wang, Yongzhong Liu","doi":"10.1002/aic.70655","DOIUrl":"https://doi.org/10.1002/aic.70655","url":null,"abstract":"In the design of renewable chemical production systems (RCPS), a primary challenge is reconciling the mismatch between a stochastically fluctuating renewable energy supply and a stable chemical production demand. To address this, it is generally necessary to either deploy capital‐intensive energy storage systems to provide a consistent supply of feedstocks and utility or construct a flexible chemical production subsystem (FCPS) capable of adapting to renewable energy fluctuations. However, existing RCPS design methods often fail to yield optimal configurations because they neglect the simultaneous coupling between quantitative process flexibility constraints and time‐varying renewable energy supplies. This work proposes an integrated RCPS design framework that explicitly adapts the FCPS operating window to intermittent renewable energy profiles. Instead of isolated design of the FCPS, this framework maps the mathematical correlations between equipment design variables and the operational boundaries of the FCPS, embedding these relationships directly into the capacity sizing and scheduling optimization model of the entire RCPS. This enables the co‐optimization of the FCPS operating window, equipment design, and system‐wide capacity sizing under renewable energy fluctuations. The efficacy of the proposed framework is demonstrated through a case study of a wind‐driven renewable methanol production system (RMPS). Results indicate that equipment‐level physical constraints substantially restrict the feasible optimization space of the entire RMPS, underscoring the necessity of coordinating process equipment design with overall system planning. By precisely matching the operating window of the flexible methanol production subsystem (FMPS) with wind power fluctuations, the proposed co‐optimization method reduces the total annual cost (TAC) by 26.38% compared to conventional economy‐oriented design. By exploiting the intrinsic regulation capability of the process and maintaining high‐frequency scheduling of the energy storage units, the required capacity of capital‐intensive storage systems is substantially minimized. Furthermore, compared to a purely flexibility‐oriented design strategy, the co‐optimization framework reduces the TAC by 43.59%, because maximizing the FMPS operating window without source‐load coordination leads to severely oversized equipment and underutilized capacity. Overall, this work establishes a robust co‐optimization paradigm for RCPS design, leveraging process flexibility to seamlessly buffer renewable energy volatility.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"36 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148979980","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":"Photo‐induced catalytic uranium extraction via a metal–organic framework‐carbon dot heterojunction on cellulose aerogel","authors":"Mudasir Ahmad, Yuwen Xia, Mehraj‐ud‐din Naik, Iftkhar Ahmad, Daud Hussain, Fiaz Ahmad, Baoliang Zhang","doi":"10.1002/aic.70635","DOIUrl":"https://doi.org/10.1002/aic.70635","url":null,"abstract":"Metal–organic frameworks (MOF) and conventional bioadsorbents, such as UiO‐66‐NH <jats:sub>2</jats:sub> and poplar cellulose fibers (PCF), often suffer inefficient charge separation, limited uranium binding affinity, and severe biofouling, restricting their performance in seawater. Here, we report a cellulose‐based aerogel catalyst incorporated with shrimp‐derived carbon dots (SCD) and a MOF heterojunction network (SCD‐MOF@PCF) with engineered interfacial structures and a regulated coordination environment. The interfacial coupling between SCD and UiO‐66‐NH <jats:sub>2</jats:sub> enhances visible‐light harvesting, promotes charge separation, and enriches photogenerated electrons at Zr sites, strengthening uranium coordination, elongating the U–O bond, and lowering the energy barrier. Density functional theory calculations reveal a maximum adsorption energy of −6.99 eV, consistent with the experimentally observed high adsorption capacity of 899.94 mg g <jats:sup>−1</jats:sup> . In natural seawater, the catalyst achieves a uranium uptake of 7.13 mg g <jats:sup>−1</jats:sup> after 3 weeks. Additionally, light induces the production of reactive oxygen species, thereby mitigating biofouling, enabling sustainable and efficient uranium extraction.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"82 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148979393","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":"Reply to Smallenburg: Near‐melting nucleation and the exponential growth of hard‐sphere nucleation times","authors":"Roseanna N. Zia","doi":"10.1002/aic.70617","DOIUrl":"https://doi.org/10.1002/aic.70617","url":null,"abstract":"","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"36 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148946835","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":"Light‐driven oxidative coupling of methane to acetone over Pd clusters via • OH ‐mediated activation‐coupling route","authors":"Wulin Li, Ying Liu, Fei Hong, Xuan Tang, Qingqing Gu, Jiawei Zhang, Jing Xu, Chengsi Pan, Haifeng Wang, Yang Lou","doi":"10.1002/aic.70646","DOIUrl":"https://doi.org/10.1002/aic.70646","url":null,"abstract":"Direct oxidative coupling of methane to C <jats:sub>3</jats:sub> oxygenates represents a promising pathway for upgrading natural gas into value‐added chemicals, yet remains challenging due to the difficult CH activation and uncontrollable CC coupling process. Herein, we report the direct photocatalytic synthesis of acetone from CH <jats:sub>4</jats:sub> as the sole carbon source over TiO <jats:sub>2</jats:sub> ‐supported Pd clusters (Pd <jats:sub>c</jats:sub> /TiO <jats:sub>2</jats:sub> ) under ambient conditions. The electronic metal‐support interaction between Pd clusters and TiO <jats:sub>2</jats:sub> enhances the separation efficiency of photogenerated charge carriers in TiO <jats:sub>2</jats:sub> , thereby promoting water oxidation by photogenerated holes to generate abundant hydroxyl radicals. As a result, the Pd <jats:sub>c</jats:sub> /TiO <jats:sub>2</jats:sub> achieves an acetone yield of 20.7 ± 1.1 μmol·g <jats:sup>−1</jats:sup> ·h <jats:sup>−1</jats:sup> with a liquid‐phase acetone selectivity of 59.7% under light irradiation. Comprehensive <jats:italic>in situ</jats:italic> spectroscopic studies and theory calculations reveal a hydroxyl‐radical‐mediated activation‐coupling pathway on Pd <jats:sub>c</jats:sub> /TiO <jats:sub>2</jats:sub> . This work provides a new paradigm for precise carbon chain growth of CH <jats:sub>4</jats:sub> to value‐added liquid C <jats:sub>3</jats:sub> oxygenated compounds.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"13 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148946836","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":"Twin‐liquid film hydrodynamics govern scale‐up of spoked rotating disk reactors","authors":"Long He,Hanyuan Dai,Yuan Zong,Ling Zhao,Gance Dai","doi":"10.1002/aic.70647","DOIUrl":"https://doi.org/10.1002/aic.70647","url":null,"abstract":"Abstract Spoked rotating disk reactors (RDRs) are widely used for gas–liquid mass transfer in high‐viscosity systems, yet their scale‐up behavior remains poorly understood due to the complex hydrodynamics induced by window structures. In this study, computational fluid dynamics coupled with dimensional analysis is employed to investigate the scale‐up of spoked RDRs based on twin‐liquid‐film hydrodynamics. The introduction of opening windows generates a wall‐bounded film and a confined‐free film, enabling gravity‐driven stretching, film thinning, and strong normal‐velocity fluctuations that are absent on solid disks. The effects of fluid viscosity, rotational speed, and window geometry on film thickness, surface renewal frequency, and energy consumption are systematically analyzed. Dimensionless scaling laws are established, revealing that robust mass‐transfer enhancement for industrial RDRs is governed primarily by geometric optimization of window structures. These results provide a physically grounded framework for rational scale‐up of spoked rotating disk reactors.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"29 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148933496","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":"A large‐scale open‐source σ‐profile database for\u0000 COSMO\u0000 ‐\u0000 SAC","authors":"Tae Hyun Kim,Joseph Sang‐Il Kwon","doi":"10.1002/aic.70652","DOIUrl":"https://doi.org/10.1002/aic.70652","url":null,"abstract":"Abstract We present an open‐source σ‐profile database encompassing 361,583 neutral organic molecules. The σ‐profiles were computed using density‐functional theory in the conductor‐screening limit with the open‐source PySCF package, using PM6‐optimized geometries from PubChemQC. This database is 162 times larger than the reference of Bell et al. (2261 molecules) and 6.8 times larger than CHAOS (53,091 molecules). To recalibrate COSMO‐SAC for PySCF‐derived σ‐profiles, we performed a sequential three‐stage reparametrization of the five exchange‐energy parameters using 24,522 infinite‐dilution activity coefficient data from the NIST/TRC ThermoData Engine. Validation across three independent benchmarks demonstrated accuracy comparable to the established DMol3‐based reference. The infinite‐dilution activity coefficient yielded an RMSE of 0.898 versus 0.961 on 9748 data points. Vapor–liquid equilibria showed a mean pressure deviation of 3.12% versus 3.92% on 12 binary systems. Solid–liquid equilibria produced an RMSE of 0.412 versus 0.458 on 22 solute–solvent pairs. The database, parameters, and code are openly available.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"15 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148933494","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":"Model predictive control with inline parameter adaptation for direct crystal growth rate regulation","authors":"Huitian Yu, Jiewen Zhao, Heiko Briesen","doi":"10.1002/aic.70648","DOIUrl":"https://doi.org/10.1002/aic.70648","url":null,"abstract":"In batch cooling crystallization, many interactive factors, including supersaturation, reactor dimensions, and operating conditions, govern crystal growth and significantly influence product properties. Variables such as temperature or refractive index are used as surrogate control variables but have limitations in capturing growth rate complexity. Model predictive control can account for process dynamics and multiple variables but requires real‐time growth rate estimates. In this study, a growth kinetics‐based MPC with an inline single‐crystal growth rate sensor was implemented for glycine, enabling inline adaptation of kinetic parameters and supporting stable closed‐loop performance. The growth rate of the proxy crystal was verified by scanning sampled crystal populations using micro‐computed tomography. Results indicate a physical limitation of constant‐growth‐rate control: Increasing supersaturation during cooling can promote nucleation and approach cooling capacity limits. The proposed MPC substantially reduces the need for retuning under changing process conditions and allows parameter adaptation, making it generalizable to other crystallization systems.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"2 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148915405","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":"Physics‐Guided 3D Solute–Solvent Interaction Framework for infinite‐dilution activity coefficient prediction","authors":"Jinlin Ye, Xin Yang, Hongchang Zhang, Shouhang Yuan, Kai Li, Junhao Wang, Deming Hu, Liang Yang, Yu Wang, Lang Jiang, Xinchen Kang, Wei Zhang","doi":"10.1002/aic.70597","DOIUrl":"https://doi.org/10.1002/aic.70597","url":null,"abstract":"Accurate prediction of temperature‐dependent infinite‐dilution activity coefficients (IDACs) is essential for solvent screening, extractive separation, and thermodynamic process design. On the benchmark dataset containing 39,840 samples, 695 solvents, 559 solutes, and 13,222 unique solute–solvent pairs over 249.84‐555.60 K, PGSSI achieves an MAE of 0.2043 and an of 0.9536 on the fixed test set. PGSSI shows robust interpolation/extrapolation, 3D‐aware gains on isomeric systems, strong performance on H‐bond‐rich and nonaqueous subsets, effective trend capture in water‐containing systems, and contact‐level interpretability for multi‐criteria, temperature‐dependent solvent screening.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"17 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148915430","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}