AIChE Journal最新文献

Hybrid rule‐based and optimization‐driven framework for the synthesis of end‐to‐end optimal pharmaceutical processes 混合基于规则和优化驱动的框架，用于端到端最佳制药工艺的合成

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-16 DOI: 10.1002/aic.18888

Yash Barhate, Daniel J. Laky, Daniel Casas‐Orozco, Gintaras V. Reklaitis, Zoltan K. Nagy

{"title":"Hybrid rule‐based and optimization‐driven framework for the synthesis of end‐to‐end optimal pharmaceutical processes","authors":"Yash Barhate, Daniel J. Laky, Daniel Casas‐Orozco, Gintaras V. Reklaitis, Zoltan K. Nagy","doi":"10.1002/aic.18888","DOIUrl":"https://doi.org/10.1002/aic.18888","url":null,"abstract":"The modernization of pharmaceutical manufacturing is driving a shift from traditional batch processing to continuous alternatives. Synthesizing end‐to‐end optimal (E2EO) manufacturing routes is crucial for the pharmaceutical industry, especially when considering multiple operating modes—such as batch, continuous, or hybrid (containing both batch and continuous steps). A major challenge is the ability to compare these manufacturing alternatives across different operating modes, hindering optimal superstructure synthesis. To bridge this gap, this study introduces a hierarchical framework for the synthesis of E2EO manufacturing routes, employing a hybrid rule‐based and optimization‐driven approach. This method optimizes flowsheets modeled using PharmaPy through a simulation‐optimization technique with modest computational requirements. The effectiveness of the proposed framework is demonstrated through a case study on the manufacturing of the cancer therapy drug Lomustine. Two distinct manufacturing scenarios are analyzed to generate E2EO manufacturing campaigns tailored to the specific chemistries and process configurations, considering process efficiency and sustainable manufacturing.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"42 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144066007","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

Boosting Faradaic efficiency in anodic chlorination: Strategies from electrode modification to device development 提高阳极氯化法的法拉第效率：从电极修饰到设备开发的策略

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-15 DOI: 10.1002/aic.18880

Tao Shen, Yuanbo Xu, Yibo Zhao, Chengjun Jiang, Yifeng Lai, Zeng Hong, Chao Qian, Shaodong Zhou

{"title":"Boosting Faradaic efficiency in anodic chlorination: Strategies from electrode modification to device development","authors":"Tao Shen, Yuanbo Xu, Yibo Zhao, Chengjun Jiang, Yifeng Lai, Zeng Hong, Chao Qian, Shaodong Zhou","doi":"10.1002/aic.18880","DOIUrl":"https://doi.org/10.1002/aic.18880","url":null,"abstract":"Anodic electrochemical reactions in aqueous solutions often suffer from low Faradaic efficiency (FE) due to the competing oxygen evolution reaction (OER). To address this issue, the modification of carbon paper (CP) electrode is coupled with a membrane-free biphasic electrochemical device. Scanning electron microscopy (SEM) and water contact angle measurements confirmed the hydrophobic properties of the modified CPs. The in situ infrared (IR) spectroscopy and molecular dynamics (MD) simulation demonstrated that the hydrophobic surface repels water at the electrode interface, significantly reducing its local concentration. The biphasic electrochemical device is promoted by surfactants. Transmission electron microscope (TEM) and dynamic light scattering (DLS) confirmed the formation of reverse micelles in the organic layer, which encapsulates water-soluble reactants to enhance mass transfer. Through pulsed square-wave potentials, this combined strategy increased the FE by 2.4 times for the formation of chlorobenzene. The applicability of the proposed strategy toward various aryl chlorides has been justified.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"141 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144066069","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

Selective hydrodeoxygenation of lignin to 4-ethylcyclohexanol catalyzed by Cu–Ni/MgCrOx spinel Cu-Ni /MgCrOx尖晶石催化木质素选择性加氢脱氧制4-乙基环己醇

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-13 DOI: 10.1002/aic.18903

Lixia Li, Zhechao Huang, Menghao Jiang, Jinxing Long

{"title":"Selective hydrodeoxygenation of lignin to 4-ethylcyclohexanol catalyzed by Cu–Ni/MgCrOx spinel","authors":"Lixia Li, Zhechao Huang, Menghao Jiang, Jinxing Long","doi":"10.1002/aic.18903","DOIUrl":"https://doi.org/10.1002/aic.18903","url":null,"abstract":"A novel approach is proposed for producing 4-ethylcyclohexanol, a versatile petrochemical in the polymer industry, from the renewable lignin in the presence of Cu–Ni/MgCrOx spinel catalysts. Under the synergistic effect between the Ni0, Cu,+ and the balanced acidic and basic properties of MgO and MgCr2O4, an exceptional yield of monomer (30.1 wt%) with 59.5% selectivity of 4-ethylcyclohexanol (yield of 17.9 wt%) was achieved when the depolymerization of bamboo lignin was performed with Cu6Ni20/MgCr0.5Ox (Cr:Mg = 0.5). Catalyst characterization illustrated that the formation of MgCr2O4 spinel, which restrained the generation of NiMgO2 solid solution and increased the concentration of Ni0 species, along with the surface electron effect between Ni0 and Cu+, contributes to this superior hydrodeoxygenation performance of lignin. Mechanistic investigation further demonstrated that the conversion of lignin to 4-ethylcyclohexanol involves a tandem process of Cβ–O bonds cleavage, demethoxylation, and saturated hydrogenation. Therefore, this work provides new insights on lignin utilization.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"13 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143940245","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

Kinetic and mechanism study of removing strontium ions from aqueous solution by graphene oxide/hydroxyapatite composites 氧化石墨烯/羟基磷灰石复合材料去除水溶液中锶离子的动力学及机理研究

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-13 DOI: 10.1002/aic.18884

Jiali Chen, Feixue Han, Hui Xing, Xuejing Yang, Yi-Fan Han

{"title":"Kinetic and mechanism study of removing strontium ions from aqueous solution by graphene oxide/hydroxyapatite composites","authors":"Jiali Chen, Feixue Han, Hui Xing, Xuejing Yang, Yi-Fan Han","doi":"10.1002/aic.18884","DOIUrl":"https://doi.org/10.1002/aic.18884","url":null,"abstract":"Strontium (Sr) is a primary radioactive substance that should be prioritized for removal from nuclear wastewater and hospital radioactive water. An efficient graphene oxide/hydroxyapatite adsorbent (GO/HAp) was investigated for the rapid adsorption of Sr2+. Herein, a kinetic and mechanism study of this system was implemented, and the morphology and structure of as-prepared composites were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), Raman, Fourier transforming infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS) and thermogravimetric analysis (TGA). The adsorption kinetics and equilibrium data followed the pseudo-second-order kinetic model and Freundlich isotherm model. Sr2+ adsorption was further analyzed by adjusting the HAp ratio, adsorbent dosage, initial Sr2+ concentration, solution pH, Ca source, and coexisting ions. The removal efficiency and adsorption capacity were up to 100%, about 109.39 mg/g. The immobilization of Sr2+ was attributed to synergizing the adsorption characteristics of GO and HAp. Due to the remarkable adsorption performance, GO/HAp composites show great potential for practical applications in the treatment of nuclide-containing wastewater.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"20 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143940395","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

Process Resilience under Optimal Data Injection Attacks 最优数据注入攻击下的过程弹性

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-13 DOI: 10.1002/aic.18896

Xiuzhen Ye, Wentao Tang

引用次数: 0

Converting metal–organic polyhedra to Pd single atoms on graphene for efficient selective semi-hydrogenation of alkynes 在石墨烯上将金属有机多面体转化为Pd单原子以实现炔的高效选择性半氢化

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-13 DOI: 10.1002/aic.18897

Kai Zhang, Hao-Lin Cheng, Yang Wang, Yang Liu, Zhi-Wei Xing, Peng Tan, Yao Nian, You Han, Lin-Bing Sun

{"title":"Converting metal–organic polyhedra to Pd single atoms on graphene for efficient selective semi-hydrogenation of alkynes","authors":"Kai Zhang, Hao-Lin Cheng, Yang Wang, Yang Liu, Zhi-Wei Xing, Peng Tan, Yao Nian, You Han, Lin-Bing Sun","doi":"10.1002/aic.18897","DOIUrl":"https://doi.org/10.1002/aic.18897","url":null,"abstract":"Selective hydrogenation of alkynes to alkenes is pivotal in the chemical industry. Pd-containing materials have been proven to be effective catalysts, while balancing the activity-selectivity trade-off remains a significant challenge. Here we report the fabrication of Pd single atoms from the conversion of metal–organic polyhedra (MOPs) for the first time. The MOP (M6L4), constructed from Pd salt and N-containing ligand, can interact with the graphene support via π-electron coupling, leading to well dispersion of MOP molecules. In subsequent thermal treatment, Pd is anchored by N-doped graphene formed in situ, producing single Pd atoms (denoted as Pd1/G). The obtained Pd1/G catalyst exhibits excellent activity (100% conversion) and styrene selectivity (94%) in the semi-hydrogenation of phenylacetylene under mild conditions (298 K, 1 bar H2). Such performance is much superior to the counterpart catalyst Pd/G with Pd nanoparticles and the commercial Lindlar catalyst and is among the best of the reported catalysts for phenylacetylene semi-hydrogenation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"67 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143940246","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

Advancing efficient green CO2 capture with hydrothermally recyclable Zr(HPO4)2 catalysts: Experimental and DFT insights 利用水热可回收的Zr(HPO4)2催化剂推进高效的绿色二氧化碳捕集：实验和DFT见解

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-12 DOI: 10.1002/aic.18885

Jia Xiong, Qiang Sun, Hongxia Gao, Zhiwu Liang

{"title":"Advancing efficient green CO2 capture with hydrothermally recyclable Zr(HPO4)2 catalysts: Experimental and DFT insights","authors":"Jia Xiong, Qiang Sun, Hongxia Gao, Zhiwu Liang","doi":"10.1002/aic.18885","DOIUrl":"https://doi.org/10.1002/aic.18885","url":null,"abstract":"Catalytic amine–based solution regeneration has attracted considerable attention due to its potential to reduce energy consumption in carbon dioxide (CO2) separation. However, the limited catalytic activity and cycling stability of catalysts under high–temperature alkaline conditions hinder their industrial application. Herein, zirconium hydrogenphosphate (ZrHP) catalysts, featuring abundant acidic sites, were first utilized for amine solution regeneration. By leveraging its proton donation and acceptance mechanism, efficient monoethanolamine solution regeneration was achieved. The ZrHP–4 catalyst demonstrated a 526% increase in the instantaneous CO2 desorption rate compared to the non–catalytic test, reducing the relative heat duty by 48%. Moreover, ZrHP–4 exhibited remarkable stability over 10 cycles without requiring regeneration. Density functional theory calculations revealed that ZrHP promotes CO2 desorption by elongating the C—N bond of carbamate and lowering the proton transfer energy barrier. Therefore, this study offers novel insights into the design and mechanistic understanding of efficient and stable catalysts for amine solution regeneration.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"124 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143940247","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 MoOx-C interface with two active sites by plasma for low-temperature reverse water-gas shift reaction 等离子体构建双活性位MoOx-C界面用于低温逆水气移反应

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-10 DOI: 10.1002/aic.18889

Wanting Su, Peng Liu, Yiyi Zhao, Fang Li, Binran Zhao, Yunxiang Pan, Xiaoxun Ma

{"title":"Construction of MoOx-C interface with two active sites by plasma for low-temperature reverse water-gas shift reaction","authors":"Wanting Su, Peng Liu, Yiyi Zhao, Fang Li, Binran Zhao, Yunxiang Pan, Xiaoxun Ma","doi":"10.1002/aic.18889","DOIUrl":"https://doi.org/10.1002/aic.18889","url":null,"abstract":"The design and synthesis of robust catalysts is the key to improving CO2 conversion in the reverse-water gas shift (RWGS). In this article, the MoOx-C catalyst supported on AlOOH (xMoOx-C@AOH) is designed and synthesized by dielectric barrier discharge (DBD) plasma. The Mo-C bonds of the MoOx-C interface regulate the electronic structure of MoOx and promote the formation of oxygen vacancies. The catalyst evaluation and reaction kinetics of the xMoOx-C@AOH demonstrate excellent performance (CO2 conversion 15.8% at 450°C) and superior selectivity toward CO (100%), without obvious deactivation within 100 h. The high activity of xMoOx-C@AOH is related to two active sites: Mo sites of Mo-C are favorable for H2 adsorption/dissociation; oxygen vacancies of MoOx promote the adsorption/dissociation of CO2. Two RWGS mechanisms are confirmed by DRIFTs: formate and direct CO2 dissociation. This strategy of constructing the interface by DBD provides valuable insights to prepare high-performance catalysts for RWGS.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"96 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143940248","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

Toward carbon neutrality: Single‐step polyethylene upcycling to BTX using Ni‐ZSM‐5 catalyst 迈向碳中和：利用Ni - ZSM - 5催化剂将聚乙烯单步升级为BTX

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-05-10 DOI: 10.1002/aic.18890

Wenjie Wang, Jiaxing Zhang, Xiaohu Ge, Yao Shi, Xinyu Tang, Zhihua Zhang, Wenyao Chen, Gang Qian, Yueqiang Cao, Guanghua Ye, Changjiu Xia, Xiang Feng, Lina Li, Xuezhi Duan, Xinggui Zhou, Xinwen Guo, Kevin M. Van Geem, Jing Zhang

{"title":"Toward carbon neutrality: Single‐step polyethylene upcycling to BTX using Ni‐ZSM‐5 catalyst","authors":"Wenjie Wang, Jiaxing Zhang, Xiaohu Ge, Yao Shi, Xinyu Tang, Zhihua Zhang, Wenyao Chen, Gang Qian, Yueqiang Cao, Guanghua Ye, Changjiu Xia, Xiang Feng, Lina Li, Xuezhi Duan, Xinggui Zhou, Xinwen Guo, Kevin M. Van Geem, Jing Zhang","doi":"10.1002/aic.18890","DOIUrl":"https://doi.org/10.1002/aic.18890","url":null,"abstract":"Benzene, toluene, and xylene (BTX) are currently produced mainly through energy‐intensive naphtha reforming, with around half of the BTX output used for plastic production. Developing an efficient method to convert polyethylene (PE)—the most abundant plastic—into BTX is therefore critical for advancing the circular economy and achieving carbon neutrality. Here, we present a single‐step, hydrogen‐free, noble‐metal‐free catalytic process that converts waste PE into BTX with yields nearing 59%, using an unreduced Ni‐ZSM‐5 catalyst, outperforming previously reported noble‐metal or Ni‐based zeolite catalysts. The conversion of PE and long‐chain model compounds over Ni‐ZSM‐5 indicates a β‐scission pathway, as evidenced by the prominent formation of isobutene—an established β‐scission indicator. Upon Ni addition, the apparent activation energy for β‐scission decreases significantly, suggesting that Ni‐induced Lewis acidity promotes carbenium ion formation via hydride abstraction, the key step initiating β‐scission. This accelerates PE breakdown into smaller intermediates, which easily diffuse into ZSM‐5 micropores for further aromatization.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"9 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930683","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

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