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Reinforcement learning for optimal control of stochastic nonlinear systems 随机非线性系统最优控制的强化学习
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-28 DOI: 10.1002/aic.18840
Xinji Zhu, Yujia Wang, Zhe Wu
{"title":"Reinforcement learning for optimal control of stochastic nonlinear systems","authors":"Xinji Zhu, Yujia Wang, Zhe Wu","doi":"10.1002/aic.18840","DOIUrl":"https://doi.org/10.1002/aic.18840","url":null,"abstract":"A reinforcement learning (RL) approach is developed in this work for nonlinear systems under stochastic uncertainty. A stochastic control Lyapunov function (SCLF) candidate is first constructed using neural networks (NNs) as an approximator to the value function, and then a control policy designed using this SCLF is developed to ensure the stability in probability of the stochastic nonlinear system. An RL algorithm is proposed for stochastic nonlinear systems to iteratively update the value function and control policy, driving them toward optimal values. We further extend its feasibility under the sample-and-hold implementation of control actions, and demonstrate its application to two chemical reactor examples to show its practical advantages and efficiency.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723831","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
Biochar assembled Ni atom-clusters for hydrogen-free and solvent-free deoxygenation of fatty acids 生物炭组装镍原子团簇用于脂肪酸的无氢和无溶剂脱氧
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-28 DOI: 10.1002/aic.18821
Bin Chen, Xingwen Cha, Xuexue Dong, Juanjuan Bian, Jiale Huang, Qingbiao Li, Xiaoqing Huang, Guowu Zhan
{"title":"Biochar assembled Ni atom-clusters for hydrogen-free and solvent-free deoxygenation of fatty acids","authors":"Bin Chen, Xingwen Cha, Xuexue Dong, Juanjuan Bian, Jiale Huang, Qingbiao Li, Xiaoqing Huang, Guowu Zhan","doi":"10.1002/aic.18821","DOIUrl":"https://doi.org/10.1002/aic.18821","url":null,"abstract":"Upgrading biomass-derived fatty acids through the H<sub>2</sub>-free and solvent-free catalytic deoxygenation process is both safe and eco-friendly. Herein, we used modified rice husk-derived biochar with ultra-high specific surface area and abundant surface groups as a support to design a homologous bimetallic site catalyst containing Ni single atoms (Ni<sub>1</sub>) and Ni nanoclusters (Ni<sub>n</sub>), the synergy between which is dedicated to excellent catalytic performance. The designed catalyst, Ni<sub>1+n</sub>/A-bio-AC, demonstrated an impressive 89.8% selectivity for odd-numbered long-chain alkanes during the H<sub>2</sub>-free and solvent-free deoxygenation of stearic acid, with a turnover frequency value over 18 times higher than conventional Ni/AC. Multiple characterizations revealed the coexistence of Ni<sub>1</sub> and Ni<sub>n</sub> on the catalyst support. Experimental and theoretical calculations showed that Ni<sub>n</sub> facilitates the adsorption of fatty acid substrates. While Ni<sub>1</sub> serves as highly dispersed Lewis acid sites, enhancing the dehydrogenation of fatty alcohol intermediates during the <i>in situ</i> hydrodeoxygenation and lowering the decarboxylation pathway energy barriers via electronic synergy with Ni<sub>n</sub>, thus remarkably boosting the catalytic deoxygenation activity. This work provides a novel Ni dual-site catalyst for developing biomass resource conversion technologies.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"36 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723834","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 novel methodology to determine the safe operating regime for an offshore wind-integrated electrolysis system 一种确定海上风力集成电解系统安全运行机制的新方法
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-28 DOI: 10.1002/aic.18807
Ahmed Hamdy El-Kady, Md. Tanjin Amin, Faisal Khan, Mahmoud M. El-Halwagi
{"title":"A novel methodology to determine the safe operating regime for an offshore wind-integrated electrolysis system","authors":"Ahmed Hamdy El-Kady, Md. Tanjin Amin, Faisal Khan, Mahmoud M. El-Halwagi","doi":"10.1002/aic.18807","DOIUrl":"https://doi.org/10.1002/aic.18807","url":null,"abstract":"The offshore wind-integrated hydrogen production system is a novel approach to producing green energy carriers and chemicals. Even with the significant environmental benefits of this approach, there are major questions and concerns regarding its safety. Understanding better how operational parameters can promote safer operations is necessary. This paper overcomes key aspects of this gap by developing a novel method to quantify the influence of operational parameters on the formation of hazardous operational environments. Focus is given to the risks associated with gas crossover. The critical operational parameters (e.g., membrane thickness, cathodic pressure, supplied power, and H<sub>2</sub>/O<sub>2</sub> recombination constant) have been identified, and their contribution to leading a potential accident scenario is assessed. The proposed method enables monitoring the unsafe operational space—the combination of parameters and their synergistic effect is causing a potential scenario. The proposed method would be an important tool that facilitates remote process control and safe operation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"59 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723832","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
Sequential nanoprecipitation for theranostics: Resolving assembly timescale mismatch in composite nanoparticle synthesis 治疗学的顺序纳米沉淀：解决复合纳米粒子合成中组装时间尺度的不匹配
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-26 DOI: 10.1002/aic.18817
Rachel E. Pollard, Nouha El Amri, Parker K. Lewis, Jacques Zacharie Thaddeus P. Ponce, Ashley Han, Xiuxian Li, Nathalie M. Pinkerton
{"title":"Sequential nanoprecipitation for theranostics: Resolving assembly timescale mismatch in composite nanoparticle synthesis","authors":"Rachel E. Pollard, Nouha El Amri, Parker K. Lewis, Jacques Zacharie Thaddeus P. Ponce, Ashley Han, Xiuxian Li, Nathalie M. Pinkerton","doi":"10.1002/aic.18817","DOIUrl":"https://doi.org/10.1002/aic.18817","url":null,"abstract":"Biomedical applications of colloidal nanocrystals (NC) have focused on nanoscale theranostics, that is, composite nanoparticles (CNP) that function as bioimaging probes while simultaneously delivering therapeutic payloads. Thus, there is a need for controlled CNP manufacturing methods that sufficiently decouple vehicle and cargo properties. Here, we investigate the assembly of poly(ethylene glycol)-b-poly(lactic acid) (PEG–PLA)-based CNPs loaded with PLA co-excipient, NCs of various sizes, and model drug molecule rubrene. We compare the established flash nanoprecipitation (FNP), a single-step method, with the emergent sequential nanoprecipitation (SNaP), a two-step method in which component addition can be temporally modulated. We find that using FNP to co-encapsulate cargo with mismatched assembly timescales yields poor CNP size control and nonuniform populations. In contrast, by delaying the CNP stabilizer addition by a few milliseconds via SNaP, we enable CNP size control, a 3-fold increase in cargo uniformity, and a 10-fold increase in co-encapsulation efficiency with rubrene.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"49 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143703508","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
Ni nanoparticles decorated Ni–N–C catalyst: Dual-site synergy for enhanced catalytic hydrogenation Ni纳米粒子修饰的Ni - n - c催化剂：增强催化氢化的双位点协同作用
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-26 DOI: 10.1002/aic.18830
Min Yu, Guangji Zhang, Kai Li, Feiying Tang, Liqiang Wang, You-Nian Liu
{"title":"Ni nanoparticles decorated Ni–N–C catalyst: Dual-site synergy for enhanced catalytic hydrogenation","authors":"Min Yu, Guangji Zhang, Kai Li, Feiying Tang, Liqiang Wang, You-Nian Liu","doi":"10.1002/aic.18830","DOIUrl":"https://doi.org/10.1002/aic.18830","url":null,"abstract":"It is highly desired but still challenging to engineer single-atom catalysts featuring an M–N–C configuration for efficient catalytic hydrogenation. Herein, Ni nanoparticles (Ni NPs) modified Ni–N–C (termed as Ni<sub>1+NPs</sub>/NSPC) were fabricated to demonstrate the feasibility of enhancing the catalytic hydrogenation performance of M–N–C by introducing metallic NPs sites. Ni<sub>NPs</sub> sites and Ni<sub>1</sub> sites displayed a synergistic effect: Ni<sub>NPs</sub> promote the dissociation of H<sub>2</sub> in a homolytic manner with a lower barrier energy than the heterolytic one that occurred on Ni<sub>1</sub> sites, whereas Ni<sub>1</sub> could burden the activation of substrates. The active H atoms generated at Ni<sub>NPs</sub> migrate to Ni<sub>1</sub> sites to complete hydrogenation. Consequently, Ni<sub>1+NPs</sub>/NSPC catalysts were empowered with excellent hydrogenation performance; they can be applied to a series of hydrogenation substrates (e.g., nitro compounds, furfural, quinine, and cyanophenyl) affording high conversion (95.1%–99.9%) and selectivity (96.8%–99.9%).","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"21 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143703591","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
The transition from the fixed to the fluidized state of well-mixed binary-solid mixtures in a liquid upflow 在液体上升流动中，混合良好的二元-固体混合物从固定状态到流化状态的转变
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-25 DOI: 10.1002/aic.18831
Renzo Di Felice, Filippo Marchelli
{"title":"The transition from the fixed to the fluidized state of well-mixed binary-solid mixtures in a liquid upflow","authors":"Renzo Di Felice, Filippo Marchelli","doi":"10.1002/aic.18831","DOIUrl":"https://doi.org/10.1002/aic.18831","url":null,"abstract":"In this work, an investigation of the transition from fixed to fluidized state of initially homogeneous binary-solid mixtures due to an upward liquid flux was carried out. Like for analogous gas systems, it was confirmed that the full transition occurs over a range of fluid velocities, from the initial to the final fluidization velocity. Based on fluid dynamic equilibrium considerations, we proposed a simple model that quantitatively predicts the different bed configurations as a function of fluid velocity. Thanks to the model, all the mixtures were categorized into four regions, which determined their behavior during the transition process. Extensive experimental investigations supported model predictions, offering insights that had not been reported in previous studies.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"62 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695088","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
Adjustable robust superstructure optimization with mixed-integer recourse for the continuous rufinamide manufacturing 鲁非那胺连续生产的混合整数资源可调鲁棒上部结构优化
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-25 DOI: 10.1002/aic.18832
Taoyu Qiu, Wenhui Yang, Congqin Ge, Lifeng Zhang, Zhihong Yuan
{"title":"Adjustable robust superstructure optimization with mixed-integer recourse for the continuous rufinamide manufacturing","authors":"Taoyu Qiu, Wenhui Yang, Congqin Ge, Lifeng Zhang, Zhihong Yuan","doi":"10.1002/aic.18832","DOIUrl":"https://doi.org/10.1002/aic.18832","url":null,"abstract":"To accelerate the applied research pace for the continuous synthesis of high value-added rufinamide aiming at industrial applications, this work proposes a two-stage adjustable robust optimization framework with mixed-integer recourse to identify the optimal one from more than 500 possible alternative continuous synthetic routes. The overall rufinamide manufacturing process can be divided into three major processing steps, namely the halogenation of the precursor, azidation, and cycloaddition. A mixed-integer nonlinear programming (MINLP) model is formulated under multiple uncertainties. Considering the numbering-up of micro-reactors for adjusting the production capacity, the mixed-integer recourse leads to an intractable optimization problem. Hence, a tailored solution strategy based on the nested column-and-constraint generation (C&amp;CG) is established to efficiently solve the resulting adjustable robust counterpart. Compared to the deterministic model, the benefits of implementing adjustable robust optimization (ARO) are fully demonstrated by evaluating the objective among sampled scenarios, where a cost reduction of up to 3% can be achieved.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"96 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695110","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
Facet-regulated local coordination of oxygen species on MgO for efficient cycloaddition of CO2 with propylene oxide 氧在氧化镁上的面调控局部配位以实现二氧化碳与环氧丙烷的高效环加成
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-25 DOI: 10.1002/aic.18826
Ranfei Fu, Juncong Yuan, Yaqian Li, Zeping Wang, Jianlin Cao, Jiaxu Wang, Jiali Dai, Baoyang Zhang, De Chen, Chaohe Yang, Xiang Feng
{"title":"Facet-regulated local coordination of oxygen species on MgO for efficient cycloaddition of CO2 with propylene oxide","authors":"Ranfei Fu, Juncong Yuan, Yaqian Li, Zeping Wang, Jianlin Cao, Jiaxu Wang, Jiali Dai, Baoyang Zhang, De Chen, Chaohe Yang, Xiang Feng","doi":"10.1002/aic.18826","DOIUrl":"https://doi.org/10.1002/aic.18826","url":null,"abstract":"Regulating the concentration of low-coordinated oxygen species on certain exposed crystal facets of oxides still remains a challenge. Herein, we developed a facile facet-engineering method to construct regulable ratios of (100), (110), and (111) facets on the MgO by modulating the surface curvature. As revealed by <i>in situ</i> CO<sub>2</sub> diffused reflectance infrared Fourier transform spectroscopy and kinetic studies, it is found that MgO with a high density of active facets (i.e., [111] and [110] facets) exhibits ca. two times higher CO<sub>2</sub> adsorption capacity. Based on the results of the density functional theory calculation, the activation of CO<sub>2</sub> by MgO is enhanced with the increase in low-coordinated oxygen on active facets. Notably, the trapezoidal MgO with high-density active facets shows an increase in propylene epoxide conversion by ca. 33% without halogens, while maintaining a high propylene carbonate selectivity of 97.9%. This work will pave the way for the rational design of high-performance oxide catalysts by the facet-regulating strategy.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"20 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695112","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 kinetic model for high-gravity intensified Fe-MnOX/AC-catalyzed ozonation of phenol: Direct and indirect reaction 高重力强化 Fe-MnOX/AC 催化苯酚臭氧反应的动力学模型：直接反应和间接反应
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-25 DOI: 10.1002/aic.18812
Zhiwei Zhao, Youzhi Liu, Weizhou Jiao
{"title":"A kinetic model for high-gravity intensified Fe-MnOX/AC-catalyzed ozonation of phenol: Direct and indirect reaction","authors":"Zhiwei Zhao, Youzhi Liu, Weizhou Jiao","doi":"10.1002/aic.18812","DOIUrl":"https://doi.org/10.1002/aic.18812","url":null,"abstract":"In this study, an apparent reaction kinetic model is established for high-gravity intensified Fe-MnO<sub>X</sub>/AC-catalyzed ozonation of phenol in a rotating packed bed (PRB). It is found that this model can accurately predict the removal rate of phenol, with the deviations between experimental and theoretical values being less than 8%. The rate constants of the direct reaction of ozone and the indirect reaction of ·OH and the parameter <i>R</i><sub>CT</sub> are obtained, based on which their contributions to the removal of phenol can be more accurately estimated. The contribution factor is 77.5% for the direct reaction (<i>f</i><sub><i>O</i>3</sub>) and 22.5% for the indirect reaction (<i>f</i><sub><i>•OH</i></sub>), respectively. This study provides a feasible method to establish the kinetic model for heterogeneous catalytic ozonation of organic matter, as well as new insights into the direct and indirect reaction mechanism of ozone with phenol.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"40 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143695111","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
Remarkable reduction of microbubble size by constructing a flexible interaction region in a T-junction microchannel 通过在t型结微通道中构建柔性相互作用区域，显著减小了微泡尺寸
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-24 DOI: 10.1002/aic.18834
Lin Sheng, Junjie Wang, Jian Deng, Guangsheng Luo
{"title":"Remarkable reduction of microbubble size by constructing a flexible interaction region in a T-junction microchannel","authors":"Lin Sheng, Junjie Wang, Jian Deng, Guangsheng Luo","doi":"10.1002/aic.18834","DOIUrl":"https://doi.org/10.1002/aic.18834","url":null,"abstract":"High-efficiency reduction of the microbubble size is important for bubble-based microflow processes but has hitherto required high-energy-consumption methods. This study designed a new T-junction microchannel with a flexible interaction region exhibiting apparent superiority in producing smaller bubbles with high energy-utilization efficiency, and for the first time breaks the limitation of the flow pattern in the ordinary T-junction microchannel. The results indicate that under the given two-phase working conditions, the microbubble size was greatly reduced in the new T-junction microchannel compared to that in the ordinary one. The microbubble formation mechanism in the new microdevice is analyzed via a simulated liquid velocity field. Importantly, the bubbly flow pattern appeared rapidly under a higher gas flow rate, which is totally opposite to the expectations in the ordinary T-junction. Finally, via interface analysis, the importance of the gas velocity on the viscous shearing force was clarified, and a new bubble size-prediction model was developed.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"57 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143678316","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
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