AIChE Journal最新文献

Integrated learning-based estimation and nonlinear predictive control of an ammonia synthesis reactor 氨合成反应器的基于学习的估计和非线性预测综合控制

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-01-13 DOI: 10.1002/aic.18732

Amirsalar Bagheri, Thiago Oliveira Cabral, Davood B. Pourkargar

{"title":"Integrated learning-based estimation and nonlinear predictive control of an ammonia synthesis reactor","authors":"Amirsalar Bagheri, Thiago Oliveira Cabral, Davood B. Pourkargar","doi":"10.1002/aic.18732","DOIUrl":"https://doi.org/10.1002/aic.18732","url":null,"abstract":"This paper presents an advanced machine learning-based framework designed for predictive modeling, state estimation, and feedback control of ammonia synthesis reactor dynamics. A high-fidelity two-dimensional multiphysics model is employed to generate a comprehensive dataset that captures variable dynamics under various operational conditions. Surrogate long short-term memory neural networks are trained to enable real-time predictions and model-based control. Additionally, a feedforward neural network is developed to estimate the outlet ammonia concentration and hotspot temperature using spatially distributed temperature readings, thereby addressing the challenges associated with real-time concentration and maximum temperature measurements. The machine learning-based predictive modeling and state estimation methods are integrated into a model predictive control architecture to regulate ammonia synthesis. Simulation results demonstrate that the machine learning surrogates accurately represent the nonlinear process dynamics with minimal discrepancy while reducing optimization costs compared to the high-fidelity model, ensuring adaptability and effective guidance of the reactor to desired set points.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"87 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142968595","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

Experimental and molecular thermodynamics insights into separating bicyclic aromatics from diesel oil with ionic liquids

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-01-11 DOI: 10.1002/aic.18729

Qinghua Liu, Minghao Song, Fei Zhao, Chengmin Gui, Jichang Liu, Zhigang Lei, Guoxuan Li

引用次数: 0

Selection of solvents for integrated CO2 absorption and electrochemical reduction systems

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-01-10 DOI: 10.1002/aic.18734

Fragkiskos Tzirakis, Luis A. Diaz, Ioannis Chararas, Daniel Molina Montes de Oca, Zeyu Zhao, Panos Seferlis, Ioannis Tsivintzelis, Athanasios I. Papadopoulos

{"title":"Selection of solvents for integrated CO2 absorption and electrochemical reduction systems","authors":"Fragkiskos Tzirakis, Luis A. Diaz, Ioannis Chararas, Daniel Molina Montes de Oca, Zeyu Zhao, Panos Seferlis, Ioannis Tsivintzelis, Athanasios I. Papadopoulos","doi":"10.1002/aic.18734","DOIUrl":"https://doi.org/10.1002/aic.18734","url":null,"abstract":"Solvent-based electrochemical CO2 reduction (CO2R) enables the production of chemicals or fuels using CO2 from a preceding absorption process. Employing previously tested CO2 capture solvents does not ensure their suitability for either CO2R or integrated CO2 absorption-reduction. We propose solvent selection criteria that include the CO2 solubility, kinetic constant, ionic conductivity, concentration of the bicarbonate, carbamate, and solvent cation in the CO2-loaded solution, and sustainability indicators. They are implemented for solvent selection (a) from novel, aqueous mixtures of N-methylcyclohexylamine (MCA) with piperazine (PZ), 2-amino-2-methyl-1-propanol (AMP), potassium hydroxide (KOH), and potassium chloride (KCl) and (b) from aqueous monoethanolamine (MEA), AMP, KOH, MCA, and PZ solutions. Versions of a modified Kent-Eisenberg model for strong bases, carbamate, and non-carbamate-forming amine solutions are developed and parameterized through experimental equilibrium measurements. CO2R experimental results are presented for solutions of KOH and MCA + KOH, as these indicate desired trade-offs for CO2 absorption and reduction.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"3 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142940176","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

Deep extractive denitrogenation with Cu-based ionic liquids and mechanistic insights

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-01-08 DOI: 10.1002/aic.18739

Peiwen Wu, Bangzhu Wang, Hongping Li, Shaojie Ma, Linlin Chen, Jixing Liu, Yanhong Chao, Wenshuai Zhu, Chunming Xu

{"title":"Deep extractive denitrogenation with Cu-based ionic liquids and mechanistic insights","authors":"Peiwen Wu, Bangzhu Wang, Hongping Li, Shaojie Ma, Linlin Chen, Jixing Liu, Yanhong Chao, Wenshuai Zhu, Chunming Xu","doi":"10.1002/aic.18739","DOIUrl":"https://doi.org/10.1002/aic.18739","url":null,"abstract":"A major challenge in the extractive denitrogenation (EDN) of fuel oils lies in achieving high nitrogen removal efficiency with minimal extractant usage. To address this, a series of Cu-based ionic liquids (ILs) ([Bmim]Cl/CuCl2-X) with different cation-to-anion ratios were synthesized and characterized. The cation-to-anion ratio was found to be crucial in determining the predominant anions present in the ILs. Among the synthesized Cu-based ILs, [Bmim]Cl/CuCl2-1 exhibited outstanding EDN performance, achieving 100% nitrogen removal with minimal ionic liquid consumption. The anion [CuCl3]− was identified as playing a key role in the EDN process, where the unoccupied orbitals of Cu and the chloridion in [CuCl3]− facilitate effective coordination with nitrogen atoms in organic nitrogen compounds. This coordination forms Lewis acid–base interactions, which are essential for deep EDN. The study not only introduces an efficient Cu-based ionic liquid but also provides insights into optimizing ionic liquid design for better extraction performance.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"58 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142937793","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

Highly selective deep eutectic solvents for the recovery of lithium from high sodium concentration aqueous solutions

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-01-07 DOI: 10.1002/aic.18679

Ke Xue, Hai Liu, Peng Kou, Yan Zhou, Yan Zhang, Zhaoyou Zhu, Jianguang Qi, Yinglong Wang

{"title":"Highly selective deep eutectic solvents for the recovery of lithium from high sodium concentration aqueous solutions","authors":"Ke Xue, Hai Liu, Peng Kou, Yan Zhou, Yan Zhang, Zhaoyou Zhu, Jianguang Qi, Yinglong Wang","doi":"10.1002/aic.18679","DOIUrl":"https://doi.org/10.1002/aic.18679","url":null,"abstract":"Efficient and selective extraction of lithium from sodium-rich systems is crucial for meeting the growing demand for lithium and achieving green development goals. In this study, we synthesized three hydrophobic deep eutectic solvents (HDES) using trioctylphosphine oxide and β-diketones for the separation of alkali metal ions. Experimental results indicated that the chosen extractants exhibit excellent Li+ extraction capability under alkaline conditions, and the extraction capacity of HDES for Li+ is superior to that of their components. Thermodynamic function calculations revealed that the Li+ extraction reaction is exothermic. A study of the factors affecting Li+ extraction efficiency and separation coefficients, and the recyclability of HDES, was conducted, achieving efficient recovery of lithium from solutions. Additionally, Fourier-transform infrared spectroscopy analysis and quantum chemical calculations elucidated the extraction mechanism. This study aims to provide a theoretical basis and a green approach for the selective recovery of Li+ from high Na/Li aqueous solutions.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"28 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142935658","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

Enhancing interfacial mass transfer for high-viscosity fluids: Hydrodynamic and mass transfer by twin-liquid film

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-01-06 DOI: 10.1002/aic.18708

Long He, Hanguang Xie, Yuan Zong, Ling Zhao, Gance Dai

引用次数: 0

Analysis of natural convection effects in non-vacuum-based insulation layers of large-scale liquid hydrogen tanks

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-01-03 DOI: 10.1002/aic.18725

Swapnil Sharma, Vemuri Balakotaiah

引用次数: 0

Droplet contact numbers and contact probabilities in liquid-liquid dense-packed zones

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-01-03 DOI: 10.1002/aic.18723

Stepan Sibirtsev, Lukas Thiel, Andrey Kirsanov, Andreas Jupke

引用次数: 0

Adaptive sampling Bayesian algorithm for constrained black-box optimization problems

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2025-01-02 DOI: 10.1002/aic.18715

Shuyuan Fan, Xiaodong Hong, Zuwei Liao, Congjing Ren, Yao Yang, Jingdai Wang, Yongrong Yang

{"title":"Adaptive sampling Bayesian algorithm for constrained black-box optimization problems","authors":"Shuyuan Fan, Xiaodong Hong, Zuwei Liao, Congjing Ren, Yao Yang, Jingdai Wang, Yongrong Yang","doi":"10.1002/aic.18715","DOIUrl":"https://doi.org/10.1002/aic.18715","url":null,"abstract":"Constrained black-box optimization (CBBO) has become increasingly popular in process optimization. Algorithms often encounter difficulties in balancing feasibility and optimality, with some even failing to find feasible solutions. This article introduces an adaptive sampling Bayesian optimization algorithm (ASBO) to solve CBBO problems effectively. The developed infill sampling criterion introduces an adaptive acquisition function to facilitate multistage optimization. The three stages consist of exploring feasible solutions, balancing feasibility and optimality, and optimizing. Furthermore, a hybrid method is proposed for complex problems. A gradient-based optimizer (GBO) aids in constructing the posterior distribution, thereby enhancing the identification of feasible regions. Additionally, four auxiliary strategies are developed to enhance stability and accelerate convergence in simulation-based optimization. The effectiveness of the proposed algorithm is validated through three benchmark problems and two process optimization cases. Comparative analysis against state-of-the-art algorithms demonstrates better iteration efficiency of ASBO algorithms.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"34 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142917653","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

An electro-metathesis membrane reactor for directly producing LiOH with purity exceeding 99.5%

IF 3.7 3区工程技术

AIChE Journal Pub Date : 2024-12-31 DOI: 10.1002/aic.18705

Xiao Liu, Guangzhong Cao, Songhui Wang, Weixiang Shan, Tianle Gu, Zhaoming Liu, Chenxiao Jiang, Tongwen Xu

{"title":"An electro-metathesis membrane reactor for directly producing LiOH with purity exceeding 99.5%","authors":"Xiao Liu, Guangzhong Cao, Songhui Wang, Weixiang Shan, Tianle Gu, Zhaoming Liu, Chenxiao Jiang, Tongwen Xu","doi":"10.1002/aic.18705","DOIUrl":"https://doi.org/10.1002/aic.18705","url":null,"abstract":"Producing battery-grade lithium hydroxide (LiOH) from lithium salts is essential for high-performance lithium-ion batteries. Traditional causticization methods, which involve metathesis reactions between lithium salts (such as Li2CO3, Li2SO4, or LiCl) and bases (such as Ca(OH)2, NaOH, or Ba(OH)2), often result in low concentrations of LiOH and significant lithium loss dragged by CaCO3/Na2SO4/BaSO4 as solid waste. To address these challenges, we developed the “electro-metathesis” membrane reactor, which integrates the metathesis reaction with an electro-membrane system based on ion-distillation technology. This technology enhances the causticization process by regulating ion migration through ion exchange membranes and blocking impurity ions stage by stage, improving lithium recovery to 84.4% and achieving high-purity (99.6%) LiOH products. Furthermore, the process cost is 3.32 $/kg LiOH, which is lower than traditional causticization processes. This research highlights the advantages of the “electro-metathesis” membrane reactor in process efficiency, product quality, and cost management, showing strong potential for industrial applications.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"44 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142905571","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