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Computational study of permeability in cardboard coating layers 纸板涂布层渗透性的计算研究
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2026-04-12 DOI: 10.1002/aic.70388
Sandra Barman, Torben Nilsson Pingel, Niklas Lorén, Tobias Gebäck, Eva Olsson, Aila Särkkä, Magnus Röding
{"title":"Computational study of permeability in cardboard coating layers","authors":"Sandra Barman, Torben Nilsson Pingel, Niklas Lorén, Tobias Gebäck, Eva Olsson, Aila Särkkä, Magnus Röding","doi":"10.1002/aic.70388","DOIUrl":"https://doi.org/10.1002/aic.70388","url":null,"abstract":"We develop a virtual material structure model based on a combination of tessellations and Gaussian random fields for a coating layer of paperboard used for packaging and designed to facilitate printing on the surface. To fit the model to tomographic image data acquired using combined focused ion beam and scanning electron microscopy (FIB-SEM), we introduce a novel method for estimating a covariance function, combined with approximate Bayesian computation (ABC). We demonstrate good agreement with the real material in terms of several microstructural descriptors. We then use the developed model in a computational study to establish structure–property relationships, specifically how permeability varies as a function of porosity, length scale, and other parameters of the virtual structure model. We conclude that the variation in permeability can be explained very well by porosity and descriptors that capture path lengths through the pore system, bottleneck effects, and the specific surface area.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"110 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147664178","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 measurement and modeling of dynamic interfacial tension in a stirred tank 搅拌槽内动态界面张力的实验测量与建模
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2026-04-12 DOI: 10.1002/aic.70387
Sicen Yu, Han Zhou, Shaowei Li, Zhuo Chen, Yundong Wang
{"title":"Experimental measurement and modeling of dynamic interfacial tension in a stirred tank","authors":"Sicen Yu, Han Zhou, Shaowei Li, Zhuo Chen, Yundong Wang","doi":"10.1002/aic.70387","DOIUrl":"https://doi.org/10.1002/aic.70387","url":null,"abstract":"In liquid–liquid extraction processes, to obtain droplet size distribution that affects mass transfer, precisely characterizing droplet behaviors, such as breakage and coalescence, is necessary. However, mass transfer can also affect droplet breakage through its influence on interfacial tension, which is known as dynamic interfacial tension (DIFT) in mass transfer conditions. Therefore, it is important to reveal the relation between DIFT and mass transfer. In this study, a method based on a breakage model is developed to measure the DIFT in a stirred tank, and the mass transfer process is analyzed based on single droplet dispersion. It is found that the DIFT increases with the increasing impeller rotating speed or the decreasing solute concentration. The effect of residence time on the DIFT is not obvious. Among these factors, the DIFT is mainly determined by the solute concentration on the interface, and a model predicting the DIFT is established.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"24 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147696068","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
Challenges and enablers in fluidization technology 流化技术的挑战和推动因素
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2026-04-12 DOI: 10.1002/aic.70397
J. Ruud van Ommen, Jia Wei Chew
{"title":"Challenges and enablers in fluidization technology","authors":"J. Ruud van Ommen, Jia Wei Chew","doi":"10.1002/aic.70397","DOIUrl":"https://doi.org/10.1002/aic.70397","url":null,"abstract":"Gas–solid fluidized beds provide excellent heat and mass transfer for high-throughput operations from coating to catalytic conversion and underpin emerging low-carbon technologies. Yet industrial reliability, scale-up, and control lag scientific understanding, particularly as finer, stickier, and more variable feedstocks increasingly challenge conventional heuristics. This Perspective identifies five critical challenges: (i) small, cohesive, and/or irregular particles, (ii) complex chemistries and evolving materials, (iii) limited gas–solid flow predictability, (iv) low energy and material efficiency, and (v) safety. We then highlight five enablers to accelerate progress: (1) robust, time-resolved sensing; (2) mechanism-based assistance and mitigation methods; (3) high-fidelity multiscale models bridging particles to reactors; (4) AI-driven design, optimization, and control; and (5) closer academia-industry collaboration. Together, these advances can transform fluidization from an empirical art into a predictive, reliable platform for circular and low-carbon technologies.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"129 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147664180","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
Optimization of CO2 hydrogenation for enhanced methanol selectivity: A combined thermodynamic and kinetic assessment 提高甲醇选择性的CO2加氢优化：热力学和动力学的综合评价
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2026-04-12 DOI: 10.1002/aic.70401
Onkar M. Ghangrekar, Vemuri Balakotaiah
{"title":"Optimization of CO2 hydrogenation for enhanced methanol selectivity: A combined thermodynamic and kinetic assessment","authors":"Onkar M. Ghangrekar, Vemuri Balakotaiah","doi":"10.1002/aic.70401","DOIUrl":"https://doi.org/10.1002/aic.70401","url":null,"abstract":"Gas phase thermodynamic analysis of CO<sub>2</sub> hydrogenation to methanol is conducted using both stoichiometric and Gibbs free energy minimization approaches covering the limiting cases of isothermal and adiabatic conditions followed by optimization of this reaction system in ideal reactor configurations. Results indicate that methanol synthesis from CO<sub>2</sub> hydrogenation exhibits kinetic limitations on Cu/ZnO/Al<sub>2</sub>O<sub>3</sub> catalyst, approaching thermodynamic equilibrium at space times &gt;100 s in the operating range of 2–4 MPa and 450–550 K. Production of methanol is significantly limited by competing reverse water gas shift reactions but the addition of CO in the feed (of CO<sub>2</sub> and H<sub>2</sub>) suppresses the effect of the latter thereby improving overall methanol selectivity. Special attention was given to analyze the conditions (temperature, pressure and feed mole ratio) using both kinetic and thermodynamic models, at which there is no net CO formation and close to 100% methanol selectivity can be obtained.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"2 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147664532","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
Vibration‐assisted droplet formation of shear‐thinning polymeric fluids in microchannels: Mechanism and scaling laws 微通道中剪切变薄聚合物流体的振动辅助液滴形成：机理和结垢规律
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2026-04-11 DOI: 10.1002/aic.70396
Lian Duan, Xingrui Zhou, Xiang Liu, Wenjun Yuan, Fei Chen, Jinjia Wei, Jisong Zhang
{"title":"Vibration‐assisted droplet formation of shear‐thinning polymeric fluids in microchannels: Mechanism and scaling laws","authors":"Lian Duan, Xingrui Zhou, Xiang Liu, Wenjun Yuan, Fei Chen, Jinjia Wei, Jisong Zhang","doi":"10.1002/aic.70396","DOIUrl":"https://doi.org/10.1002/aic.70396","url":null,"abstract":"Achieving monodisperse droplets from high‐viscosity, shear‐thinning polymeric fluids presents a fundamental hydrodynamic challenge, as viscous damping and non‐Newtonian rheology modify the growth of capillary‐driven breakup instabilities. This work reports a vibration‐assisted active control strategy to regulate the droplet formation process. Three‐dimensional direct numerical simulations reveal that vibration induces vortices near the necking region, enhancing shear rates and reducing apparent viscosity to ensure rupture. A stability‐based interpretation indicates that the optimal frequency aligns with the maximum growth rate of the instability. A unified flow regime map based on compound dimensionless groups is established to predict the boundary between the uniform droplet and random droplet regimes. Furthermore, a dimensionless scaling law is developed to characterize droplet size. Compared to non‐vibrated conditions, the active vibration reduces the coefficient of variation of microspheres by a factor of up to 7.8. This study provides a methodology for the fabrication of uniform polymeric droplets and microparticles.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"10 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147655664","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
Modulating ionic liquid coordination microenvironments for lithium extraction: ePC ‐ SAFT modeling and molecular insights 调节离子液体配位微环境用于锂提取：ePC‐SAFT建模和分子见解
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2026-04-11 DOI: 10.1002/aic.70384
Zimu Bi, Paul Figiel, Xinhe Zhang, Leyao Tan, Biaohua Chen, Gabriele Sadowski, Christoph Held, Wen‐Hai Zhang, Gangqiang Yu
{"title":"Modulating ionic liquid coordination microenvironments for lithium extraction: ePC ‐ SAFT modeling and molecular insights","authors":"Zimu Bi, Paul Figiel, Xinhe Zhang, Leyao Tan, Biaohua Chen, Gabriele Sadowski, Christoph Held, Wen‐Hai Zhang, Gangqiang Yu","doi":"10.1002/aic.70384","DOIUrl":"https://doi.org/10.1002/aic.70384","url":null,"abstract":"This study proposes a novel strategy for enhancing Li <jats:sup>+</jats:sup> extraction from brines by modulating coordination microenvironments of ionic liquid (IL)‐based extractants using electron‐donating groups. The extractant system of 1‐butyl‐2,3‐dimethylimidazolium bis(trifluoromethylsulfonyl)amine ([BM <jats:sub>2</jats:sub> IM][Tf <jats:sub>2</jats:sub> N]) and tri‐isobutyl phosphate (TIBP) achieved a high single‐stage Li <jats:sup>+</jats:sup> extraction efficiency of 92.16% and separation selectivity of Li <jats:sup>+</jats:sup> /Mg <jats:sup>2+</jats:sup> of 519.12. The electrolyte perturbed‐chain statistical associating fluid theory (ePC‐SAFT) was employed to qualitatively predicted activity coefficients of Li <jats:sup>+</jats:sup> and Mg <jats:sup>2+</jats:sup> in the so‐called “organic‐inorganic composite electrolyte system” studied. The molecular‐level Li <jats:sup>+</jats:sup> extraction mechanism (i.e., the form of Li <jats:sup>+</jats:sup> ‐2TIBP‐2[Tf <jats:sub>2</jats:sub> N] <jats:sup>−</jats:sup> complex) was revealed by spectral analyses and quantum chemical (QC) calculations. It is found that enhancing Li <jats:sup>+</jats:sup> extraction by modulating coordination microenvironments is derived from two reasons of weakening both the cation‐anion electrostatic interactions within the IL and cation‐TIBP association, thereby promoting the exchange between IL‐cation and Li <jats:sup>+</jats:sup> overall. This work aims to provide a theoretical guidance for designing advanced Li <jats:sup>+</jats:sup> extractants.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"32 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147655665","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
Multiscale modeling for separating C9 aromatics from naphtha using ionic liquids 离子液体从石脑油中分离C9芳烃的多尺度模拟
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2026-04-10 DOI: 10.1002/aic.70391
Xiang Wang, Chuanxiang Zu, Kai Li, Yinglong Wang, Peizhe Cui, Guoxuan Li
{"title":"Multiscale modeling for separating C9 aromatics from naphtha using ionic liquids","authors":"Xiang Wang, Chuanxiang Zu, Kai Li, Yinglong Wang, Peizhe Cui, Guoxuan Li","doi":"10.1002/aic.70391","DOIUrl":"https://doi.org/10.1002/aic.70391","url":null,"abstract":"This study developed an efficient method for separating C9 aromatics, valuable by-products in petrochemical processes. Using the COSMO-SAC model, a suitable ionic liquid (IL) was selected as the extractant. Extraction experiments at varying concentrations and solvent ratios confirmed its high separation performance. Multi-stage extraction and IL regeneration experiments verified the feasibility of the selected IL in industrial applications. To explore the influence of different components on C9 aromatics, experiments with different solutes, solvents, and IL extractants were carried out. Molecular dynamics and quantum chemical simulations elucidated the extraction mechanism at the molecular level. At the system engineering scale, based on the liquid–liquid equilibrium data, the C9 aromatics separation process was conceptually designed and optimized. The new method can produce high-purity fuel oil with C9 aromatics of less than 0.7% by weight, thereby reducing the overall heat duty of the process.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"28 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147642036","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
Combined insights from experiment and molecular simulation on thermal stability of amine blends for CO2 capture 从实验和分子模拟对二氧化碳捕获胺混合物热稳定性的综合见解
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2026-04-10 DOI: 10.1002/aic.70382
Qi Liu, Tong Luo, Guowei Ma, Beiqi Sun, Min Xiao, Hongxia Gao, Teerawat Sema, Zhiwu Liang
{"title":"Combined insights from experiment and molecular simulation on thermal stability of amine blends for CO2 capture","authors":"Qi Liu, Tong Luo, Guowei Ma, Beiqi Sun, Min Xiao, Hongxia Gao, Teerawat Sema, Zhiwu Liang","doi":"10.1002/aic.70382","DOIUrl":"https://doi.org/10.1002/aic.70382","url":null,"abstract":"Formulating superior absorbent by amine blending is a vital strategy for CO<sub>2</sub> capture. However, the blend of different amines may affect their chemical stabilities and hinder the long-term operation of CO<sub>2</sub> capture system. This work studied the stability of amine blends composed of 1-amino-2-propanol (1AP) and various tertiary amines, aiming to reveal their influence on thermal degradation. The addition of 1AP reduced the thermal stability of tertiary amines, as 1AP accepts alkyl groups from the protonated tertiary amines. Density functional theory (DFT) was used to verify the proposed thermal degradation mechanism of blended amines. The computational results suggest that the increase in blended amine loss was closely related to the decrease of the free energy barriers for the alkylation reactions between tertiary amine and 1AP. In addition, the thermal stability of blended amines associated with amine protonation degree in solution based on the <sup>13</sup>C NMR analysis.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"123 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147649383","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
Model-based fault diagnosis and fault tolerant control in safety-critical chemical reactors: An experimental study 基于模型的安全临界化学反应器故障诊断与容错控制实验研究
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2026-04-09 DOI: 10.1002/aic.70378
Pu Du, Ritu Ranjan, Benjamin Wilhite, Costas Kravaris
{"title":"Model-based fault diagnosis and fault tolerant control in safety-critical chemical reactors: An experimental study","authors":"Pu Du, Ritu Ranjan, Benjamin Wilhite, Costas Kravaris","doi":"10.1002/aic.70378","DOIUrl":"https://doi.org/10.1002/aic.70378","url":null,"abstract":"This study investigates a fault-tolerant control (FTC) approach for continuous stirred-tank reactors (CSTR), emphasizing the importance of timely interventions to ensure operational safety under fault conditions. A systematic methodology combining residual-based fault estimation and Dynamic Safety Margin (DSM) monitoring is developed to guide the activation of a backup solvent injection strategy (“Plan B”). We introduce the concepts of critical fault magnitude and critical time, which provide explicit criteria for assessing when the nominal controller alone is insufficient. Integrating these concepts, we propose a unified FTC decision-making framework to activate Plan B promptly. Experimental results confirm that this combined strategy robustly maintains the reactor within its safety constraints, accurately tracks setpoints, and effectively manages faults of varying magnitudes. The approach presented herein provides clear, practical guidelines for enhancing safety and reliability in chemical reactor operations.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"141 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147642065","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
Carbonyl-functionalized hydrophobic ionic liquids for the efficient capture and conversion of H2S 用于高效捕获和转化H2S的羰基功能化疏水离子液体
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2026-04-09 DOI: 10.1002/aic.70385
Chengqi Zhao, Keyi Huang, Zixuan Xu, Qing Zhao, Huiqin Xu, Youting Wu, Mingzhen Shi, Xiaomin Zhang
{"title":"Carbonyl-functionalized hydrophobic ionic liquids for the efficient capture and conversion of H2S","authors":"Chengqi Zhao, Keyi Huang, Zixuan Xu, Qing Zhao, Huiqin Xu, Youting Wu, Mingzhen Shi, Xiaomin Zhang","doi":"10.1002/aic.70385","DOIUrl":"https://doi.org/10.1002/aic.70385","url":null,"abstract":"In this study, aprotic and protic carbonyl-functionalized hydrophobic ionic liquids (CHILs) were designed for the selective separation and conversion of H<sub>2</sub>S. Impressively, [TMACAC][Tf<sub>2</sub>N] exhibited a remarkable H<sub>2</sub>S solubility of 2.286 mol/mol and the H<sub>2</sub>S/CO<sub>2</sub> selectivity of 35.7 at 313.2 K and 1.0 bar H<sub>2</sub>S partial pressure, exceeding all the reported absorbents under experimental conditions. The thermodynamic parameters for the dissolution of H<sub>2</sub>S, CO<sub>2</sub>, and CH<sub>4</sub> in [TMACAC][Tf<sub>2</sub>N] were calculated using variable temperature measurements of solubility and the Krichevsky–Kasarnovsky (K–K) equation. The breakthrough curve verifies the possibility of sequential separation of the components in natural gas. Furthermore, CHILs were used as catalysts for the conversion of H<sub>2</sub>S to thiols or thioethers by α, β-unsaturated carboxylates, and the self-separation of the products and catalysts was realized. Therefore, these CHILs have obvious superior absorption performance and provide a new strategy for desulfurization of natural gas and utilization of separated H<sub>2</sub>S.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"52 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147642037","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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