AIChE Journal最新文献_第4页

Concentrated-light-intensified hydrogenation of Fe-doped calcium carbonate for CO via photothermal synergistic catalysis 光热协同催化下Fe掺杂碳酸钙加氢制备CO的研究

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-10-15 Epub Date: 2026-08-17 DOI: 10.1002/aic.70601

Tongxing Zhang, Caili Li, Guangze Nie, Yixin Zhong, Guoshu Deng, Jiawei Yu, Yuhan Shi, Dennis Yong Lu, Chun Zhu, Zhenkun Sun, Lunbo Duan

{"title":"Concentrated-light-intensified hydrogenation of Fe-doped calcium carbonate for CO via photothermal synergistic catalysis","authors":"Tongxing Zhang, Caili Li, Guangze Nie, Yixin Zhong, Guoshu Deng, Jiawei Yu, Yuhan Shi, Dennis Yong Lu, Chun Zhu, Zhenkun Sun, Lunbo Duan","doi":"10.1002/aic.70601","DOIUrl":"10.1002/aic.70601","url":null,"abstract":"The cement and carbonate-processing industries remain major sources of process-related CO2 emissions. Replacing the conventional thermal decomposition of CaCO3 with hydrogenation enables the conversion of emitted CO2 into valuable CO or syngas. To further reduce energy input and accelerate the reaction, for the first time, we propose the use of concentrated sunlight as a renewable energy to intensify CaCO3 hydrogenation. Under light irradiation, the hydrogenation temperature decreased by 21°C and accelerated by 43.4% at 600°C compared to dark conditions. As a component of cement raw meal, Fe2O3 was selected as photocatalytic dopant. The CaCO3 composite doped with 5% Fe2O3 achieves easier hydrogenation at only 501°C under light and a 50.5% reduction in reaction time versus pure CaCO3 in darkness. Based on analyses, a photothermal-photocatalytic synergistic mechanism is proposed. This solar intensified CaCO3 hydrogenation offers a new pathway for reducing CO2 emissions and energy consumption for carbonate industries.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 11","pages":""},"PeriodicalIF":4.4,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148754380","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

Evaluation of plasma-reaction-driving capability in dielectric barrier discharge systems: Insights from CH4 splitting 介质阻挡放电系统中等离子体-反应-驱动能力的评估：来自ch4分裂的见解

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-10-15 Epub Date: 2026-07-30 DOI: 10.1002/aic.70565

Nan Zou, Joshua M. Pearce, Amarjeet Bassi, Michael S. H. Boutilier, Ying Zheng

{"title":"Evaluation of plasma-reaction-driving capability in dielectric barrier discharge systems: Insights from CH4 splitting","authors":"Nan Zou, Joshua M. Pearce, Amarjeet Bassi, Michael S. H. Boutilier, Ying Zheng","doi":"10.1002/aic.70565","DOIUrl":"10.1002/aic.70565","url":null,"abstract":"Dielectric barrier discharge (DBD) plasma systems are promising routes for CH4 splitting to COx-free hydrogen, but their optimization has historically been hindered by the lack of a universal descriptor linking electrical input with chemical output. Here, we propose the plasma effective driving factor (PED) as a physics-informed engineering descriptor for evaluating plasma-reaction-driving capability in DBD reactors. PED integrates three coupled aspects of plasma activation: electric-field-driven electron acceleration, electron–molecule collision efficiency, and reactor-scale participation of active microdischarges. Using CH4 splitting as the primary reaction system, we show that PED captures plasma discharge and performance variations not consistently resolved by conventional electrical parameters. Extension to published DBD systems suggests the potential of PED for comparative analysis beyond the present CH4 splitting system. Overall, PED provides a practical engineering framework for relating discharge-state variation to chemical reaction response and offers a comparative basis for evaluating plasma-reaction-driving capability across different DBD conditions.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 11","pages":""},"PeriodicalIF":4.4,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/aic.70565","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148633700","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

Co-tuning the content of hydroxyl nests and b-axis thickness of ZnOx/Silicalite-1 for efficient propane dehydrogenation 通过调整氧化锌/硅石- 1的羟基巢的含量和b轴厚度来实现丙烷的高效脱氢

IF 4.4 3区工程技术

AIChE Journal Pub Date : 2026-10-15 Epub Date: 2026-08-12 DOI: 10.1002/aic.70587

Qi Liu, Shanlei Han, Dong Xiong, Yuming Li, Qingxin Yang, Dan Zhao, Yuhang Zhong, Shihao Wang, Zhentao Chen, Dmitry E. Doronkin, Laiyong Zhang, Chunming Xu, Guiyuan Jiang

{"title":"Co-tuning the content of hydroxyl nests and b-axis thickness of ZnOx/Silicalite-1 for efficient propane dehydrogenation","authors":"Qi Liu, Shanlei Han, Dong Xiong, Yuming Li, Qingxin Yang, Dan Zhao, Yuhang Zhong, Shihao Wang, Zhentao Chen, Dmitry E. Doronkin, Laiyong Zhang, Chunming Xu, Guiyuan Jiang","doi":"10.1002/aic.70587","DOIUrl":"10.1002/aic.70587","url":null,"abstract":"Tuning hydroxyl defects and constructing active sites at the molecular level is critical for rational design of propane dehydrogenation (PDH) catalysts and understanding the structure–activity relationship. For practical application, enhancing catalysts anti-coking performance is equally important. Herein, the simultaneous regulation of hydroxyl nests content and b-axis thickness was achieved by adjusting the urea/SiO2 ratio during the preparation of Silicalite-1. The propylene formation rate of the catalysts prepared by introducing Zn species showed a linear positive correlation with the hydroxyl nests content, and the coking behavior was governed by the b-axis thickness of the support. The optimized ZnOx/Silicalite-1 exhibited a high propylene space time yield of 2.2 kg h−1 kgcat−1 with propane conversion of 31% at 550°C. This work provides novel insights into PDH catalyst design from both chemistry and chemical engineering views.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 11","pages":""},"PeriodicalIF":4.4,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148717652","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 UNIFAC–complexation framework for predicting solubility of amino acids and salts for CHO cell culture media 预测CHO细胞培养基中氨基酸和盐溶解度的unfacc -络合框架

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-10-14 DOI: 10.1002/aic.70690

Tianxin Zhang, Jayanth Reddy, Hanyu Zheng, Lateef Aliyu, Kent Rapp, Nelson Ndahiro, Ashwin Dravid, Michael Betenbaugh, Alan T. Stone, Marc Donohue

引用次数: 0

Leveraging mixture representation design and chemical language model for property prediction of deep eutectic solvents 利用混合物表示设计和化学语言模型进行深共晶溶剂性质预测

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-10-14 DOI: 10.1002/aic.70699

Xinze You, Yuxin Qiu, Li Sun, Hongye Cheng, Guzhong Chen, Zhen Song, Zhiwen Qi

{"title":"Leveraging mixture representation design and chemical language model for property prediction of deep eutectic solvents","authors":"Xinze You, Yuxin Qiu, Li Sun, Hongye Cheng, Guzhong Chen, Zhen Song, Zhiwen Qi","doi":"10.1002/aic.70699","DOIUrl":"https://doi.org/10.1002/aic.70699","url":null,"abstract":"Deep eutectic solvents (DESs) have emerged as a promising class of solvents with exceptional structural tunability and excellent solvation capacity, whereas the vast chemical space and limited experimental data available make their rational screening extremely challenging. In this study, chemical language models pre‐trained on large‐scale unlabeled molecules are constructed to predict four key physicochemical properties of DESs. Multiple mixture representation strategies are designed to capture the interactive features between individual DES components, among which a novel CNN‐integrated mole‐weighted latent‐vector method proves the most effective. By hierarchically comparing the performance of models pre‐trained on subsets of varying scales, the optimal pre‐training data sizes are carefully determined for distinct DES property prediction tasks. Moreover, the influence of different data splitting strategies (random and mixtures out) on model performance is assessed. Based on these systematic comparisons, the optimal BERT models achieve notably superior performance compared to benchmark models in the literature.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"158 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149172984","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

Biphasic phenoxyethanol‐acid pretreatment enhances bamboo hydrolysis via LCC cleavage and solvation 双相苯氧乙醇-酸预处理通过LCC裂解和溶剂化增强了竹子的水解

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-10-14 DOI: 10.1002/aic.70692

Ruolin Li, Yufei Shen, Yingjie Du, Caoxing Huang

{"title":"Biphasic phenoxyethanol‐acid pretreatment enhances bamboo hydrolysis via LCC cleavage and solvation","authors":"Ruolin Li, Yufei Shen, Yingjie Du, Caoxing Huang","doi":"10.1002/aic.70692","DOIUrl":"https://doi.org/10.1002/aic.70692","url":null,"abstract":"This research explores the fractionation efficiency and degradation mechanism of bamboo residues (BR) using a phenoxyethanol/sulfuric acid (EPH/H 2 SO 4 ) biphasic pretreatment. The experimental findings demonstrate that the EPH:acid ratio notably improves component separation. The lignin‐carbohydrate complexes (LCC) removal reached 62.9%, and the 72 h enzymatic hydrolysis yield rose to 39.6% at a ratio of 4:1. 2D HSQC NMR analysis verified that phenyl glycoside and benzyl ether linkages were the principal degradation sites. Molecular dynamics (MD) simulations and density functional theory (DFT) calculations revealed a synergistic mechanism for LCC removal. It was indicated that EPH enlarged the solvent‐accessible surface area of LCCs, promoting solvation via van der Waals interactions. DFT analysis illustrated that H 3 O + facilitates bond cleavage through protonation‐induced polarization, whereas EPH stabilizes the resulting intermediates through hydrogen bonding and π–π interactions. This integrated experimental and computational approach offers a theoretical basis for optimizing organic biphasic systems for efficient lignocellulosic bioconversion.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"30 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149172987","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

Multiphysics models for layer melt crystallization: Spatiotemporal evolution of temperature and impurity distributions 层熔体结晶的多物理场模型：温度和杂质分布的时空演变

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-10-13 DOI: 10.1002/aic.70704

Shengzhe Jia, Qingdong Li, Bo Wang, Jing Wang, Xiaoqi Liu, Guozhi Lv, Tingan Zhang, Junbo Gong

{"title":"Multiphysics models for layer melt crystallization: Spatiotemporal evolution of temperature and impurity distributions","authors":"Shengzhe Jia, Qingdong Li, Bo Wang, Jing Wang, Xiaoqi Liu, Guozhi Lv, Tingan Zhang, Junbo Gong","doi":"10.1002/aic.70704","DOIUrl":"https://doi.org/10.1002/aic.70704","url":null,"abstract":"Layer melt crystallization (LMC) is a promising green separation technology for ultrahigh‐purity chemical production, particularly for challenging isomeric mixtures. This work develops an experimentally validated semi‐analytical framework for static LMC, integrating spatiotemporal temperature modeling, heat‐flux decomposition, crystal growth kinetics, interfacial solute partitioning, and three‐dimensional impurity‐field simulation. Systematic experiments and simulations are performed on a 2,4‐/2,6‐dinitrochlorobenzene isomeric mixture. Latent heat dominates total heat transfer (>95%), and thermal resistance exceeds mass transfer resistance by an order of magnitude. A complementary computational fluid dynamics simulation cross‐validates the thermal predictions. Crystal growth rate follows a power‐law correlation with the interfacial temperature gradient, while the effective solute distribution coefficient decreases with growth rate due to enhanced impurity entrapment. Further, the 3D simulation of spatiotemporal impurity distribution in the melt phase reveals a pronounced interfacial enrichment effect amplified at higher supercooling. The validated models provide a quantitative foundation for static LMC design and optimization.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"11 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149172989","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

Host structure influences the catalytic performance of porous liquids in CO 2 cycloaddition 载体结构影响多孔液体在co2环加成中的催化性能

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-10-12 DOI: 10.1002/aic.70687

Dagang Qi, Dongyu Jin, Yulong Liu, Yuming Tu, Zhiyong Zhou, Zhongqi Ren

引用次数: 0

Modeling multiscale transport‐reaction in fixed bed reactors for CO 2 hydrogenation to aromatics 固定床反应器中CO 2加氢生成芳烃的多尺度输运反应模型

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-10-12 DOI: 10.1002/aic.70689

Qinqin Xie, Haopeng Cui, Zhenli Lin, Yunhao Nie, Guanghua Ye, Xinggui Zhou

{"title":"Modeling multiscale transport‐reaction in fixed bed reactors for CO 2 hydrogenation to aromatics","authors":"Qinqin Xie, Haopeng Cui, Zhenli Lin, Yunhao Nie, Guanghua Ye, Xinggui Zhou","doi":"10.1002/aic.70689","DOIUrl":"https://doi.org/10.1002/aic.70689","url":null,"abstract":"CO 2 hydrogenation to aromatics via methanol is a promising alternative for the low‐carbon and sustainable production of aromatics. Herein, a two‐scale particle‐resolved computational fluid dynamics model is developed to reveal the complex transport‐reaction in the fixed‐bed reactor for this cascade reaction (i.e., CO 2 hydrogenation to methanol and methanol‐to‐aromatics) over tandem In 2 O 3 ‐HZSM‐5 catalysts. The results show that using the layered packing configuration with In 2 O 3 positioned upstream better matches the features of this reaction, exhibiting a 98% increase in the yield of aromatics compared with the random packing configuration. As it allows the methanol‐to‐aromatics reaction occurs over HZSM‐5 at a high methanol concentration. A In 2 O 3 to HZSM‐5 ratio of 1 can well coordinate the two cascade reaction steps. Besides, alleviating diffusion limitations via adopting Raschig ring pellet, small pellet size and large pore size can facilitate CO 2 consumption and aromatics generation, as well as suppress reverse water gas shift reaction.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"1 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149172993","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

Flow regime transition and mass transfer intensification of microbubbles in graded fixed‐bed: Experiments and modeling 分级固定床中微气泡的流态转变和传质强化：实验和模型

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2026-10-12 DOI: 10.1002/aic.70688

Zhengyan Qu, Mengfei Liu, Shihao Wang, Jiuxuan Zhang, Zhenchen Tang, Hong Jiang, Weihong Xing, Rizhi Chen

{"title":"Flow regime transition and mass transfer intensification of microbubbles in graded fixed‐bed: Experiments and modeling","authors":"Zhengyan Qu, Mengfei Liu, Shihao Wang, Jiuxuan Zhang, Zhenchen Tang, Hong Jiang, Weihong Xing, Rizhi Chen","doi":"10.1002/aic.70688","DOIUrl":"https://doi.org/10.1002/aic.70688","url":null,"abstract":"Particle size gradation in fixed‐bed reactors has been extensively studied, but almost exclusively with millimeter‐scale inlet bubbles. Whether these principles hold for sub‐millimeter (microbubble) scale, comparable to or smaller than the bed pore size, remains unclear. Herein, high‐speed photography and CO 2 ‐NaOH absorption were used to investigate the effects of particle gradation on microbubble dynamics and mass transfer. Results show that when the bed pore size exceeds the bubble size, the flow transitions from plug flow to bubbly flow, suppressing coalescence and raising the outlet microbubble number fraction to 84.9%. This transition enhances k L a by 50% over a mono‐sized bed, via a threefold increase in interfacial area to 279.7 m 2 /m 3 . Empirical correlations for bubble size and k L a were established with prediction errors within ±20%. This work demonstrates that particle gradation offers an energy‐free strategy for unlocking the mass transfer potential of microbubbles in fixed‐bed.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"19 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149172991","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