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Efficient construction of multi‐stimuli responsive colloidosomes for intelligent transmembrane transport AlChE J. (IF 3.7) Pub Date : 2024-03-13 Rong‐Kun Liu, Jia Jia, Qian Sun, Hong Zhao, Jie‐Xin Wang
The colloidosome, as a kind of Pickering microcapsule, offers a highly functionalizable approach for encapsulation, but current studies mainly focus on shells that lack real‐time modulated permeability. Herein, a scalable spray drying method was employed to fabricate temperature/near‐infrared (NIR)/magnetic multi‐stimuli responsive colloidosomes with adjustable permeability, facilitating intelligent
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Data‐driven plant‐model mismatch quantification in closed‐loop system based on output predictions AlChE J. (IF 3.7) Pub Date : 2024-03-13 Yimiao Shi, Xiaodong Xu, Stevan Dubljevic
The assessment and diagnosis of controller performance for model‐based closed‐loop control systems has received considerable attention in recent years. A recognized factor dilapidating the controller performance is mismatching the true dynamical model of the plant and the mathematic model employed in the controller. In order to reduce the heavy effort to re‐identify the entire model, a large amount
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Adaptively exploring the feature space of flowsheets AlChE J. (IF 3.7) Pub Date : 2024-03-13 Johannes Höller, Martin Bubel, Raoul Heese, Patrick Otto Ludl, Patrick Schwartz, Jan Schwientek, Norbert Asprion, Martin Wlotzka, Michael Bortz
Simulation and optimization of chemical flowsheets rely on the solution of a large number of nonlinear equations. Finding such solutions can be supported by constructing machine learning‐based surrogate models, relating features and outputs by simple, explicit functions. In order to generate training data for those surrogate models computationally efficiently, schemes to adaptively sample the feature
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Photo‐regulated synergistic catalysis of acid and basic sites in metal–organic framework AlChE J. (IF 3.7) Pub Date : 2024-03-13 Hui Wen, Yao Nian, Peng Tan, Hang‐Ou Qi, Chen Gu, Tao Yang, You Han, Lin‐Bing Sun
Enzymes have flexible structures and can modulate the multiple catalytic sites efficiently for synergistic catalysis. Inspired by enzymes, various artificial catalysts have been designed, while controllable synergistic effects in artificial catalysts have never been reported. Here, we report the first example of photo‐regulated synergistic catalyst (PRSC) and the synergistic effects between acidic
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Highly efficient capture of CO2 through the synergy of intramolecular amines within piperazine‐derived alcoholamines AlChE J. (IF 3.7) Pub Date : 2024-03-13 Shaojun Jia, Yao Jiang, Songtao Zheng, Yi Li, Yan Wu, Xiao‐Qin Liu, Peng Cui
Amine‐scrubbing‐based chemical absorption remains a prominent CO2 capture process. However, the overall efficiency of conventional amine absorbents is hard to meet the ever‐increasing demands for CO2 capture. Consequently, developing powerful absorbents for efficient and cost‐effective CO2 capture is greatly important but challenging. Here, a new type of amine absorbent with improved solubility and
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Mesoporous coordinated polymers with single‐metal‐site iridium for efficient catalysis in propylene hydroformylation AlChE J. (IF 3.7) Pub Date : 2024-03-13 Chenfei Yao, Wenjie Xiong, Haining Sun, Xin Wang, Zhibing Zhang, Xingbang Hu
Heterogeneous single‐metal‐site catalysts (SMSCs) have received increasing attention due to their outstanding stability and recyclability. In this work, a novel Ir‐based SMSC was successfully constructed through the coordination polymerization between zirconium and triphenylphosphine derivatives with carboxyl functional groups for efficient propylene hydroformylation with CO. The Ir‐based SMSC reported
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Coupling coarse‐grained DEM‐CFD and intraparticle model for biomass fast pyrolysis simulation and experiment validation AlChE J. (IF 3.7) Pub Date : 2024-03-12 Bing Wang, Jianjian Dai, Sijie Li, Yixi Lin, Michael Patrascu, Xi Gao
The understanding of complex fluidization hydrodynamics and chemical reactions in biomass fast pyrolysis fluidized bed reactors is lacking and requires further investigation. It is urgent to develop accurate mathematical models capable of describing the complex multiphase reaction system of biomass pyrolysis. A comprehensive multiscale model based on coarse‐grained discrete element method (DEM)‐computational
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Propane dehydrogenation on Ir single‐atom catalyst modified by atomically dispersed Sn promoters in silicalite‐1 zeolite AlChE J. (IF 3.7) Pub Date : 2024-03-12 Ying Zhang, Shaolin Shi, Ziyue Wang, Huanshi Lan, Liyang Liu, Qingdi Sun, Guanghui Guo, Xiaohui He, Hongbing Ji
Propylene serves as a crucial feedstock for a wide range of industries engaged in the production of diverse petrochemical products. Propane dehydrogenation, an appealing technology aimed at supplanting conventional methodologies, confronts significant hurdles attributable to coke deposition and sintering in Pt‐based catalysts. Here, we report an Ir single atom encapsulated in silicalite‐1 zeolite modified
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Production of jet fuel cycloalkanes from 5‐(hydroxymethyl)furfural via cascade catalysis on Mg(Al)(Zr)O supported CuCo AlChE J. (IF 3.7) Pub Date : 2024-03-12 Yanru Zhu, Zhen Zhang, Yunfei Zou, Jian Zhang, Zhe An, Xin Shu, Hongyan Song, Jing He
Catalytic conversion of biomass‐derived 5‐(hydroxymethyl)furfural (5‐HMF) into carbon‐increased hydrocarbons as drop‐in energy‐rich biofuels has received a great deal of concern for the development of sustainable chemical industry. Here, we demonstrate a one‐pot conversion of 5‐HMF into C9‐alkanes on one single catalyst, acidic–basic layered double oxides (Mg(Al)(Zr)O) supported CuCo alloy. The well‐defined
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Kinetics and mechanistic insights into selective hydrogenation of furfural to furfuryl alcohol over Ni–Ga intermetallics AlChE J. (IF 3.7) Pub Date : 2024-03-12 Weixiao Sun, Xiaohu Ge, Wei Du, Jianrong Zeng, Jianbo Ma, Wenyao Chen, Gang Qian, Yueqiang Cao, Xuezhi Duan, Xinggui Zhou, Jing Zhang
Furfural was mainly used to produce furfuryl alcohol, which is a monomer of furan resins with a global market of ~$0.3 billion/year. Industrial production of furfuryl alcohol is via selective hydrogenation over toxic copper chromate under harsh conditions. Therefore, the search for active and non‐toxic alternatives is highly desired. Here, kinetics studies revealed an inhibitive effect caused by strong
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Interfacial relaxation of droplets caused by mass transfer in a pulsed column AlChE J. (IF 3.7) Pub Date : 2024-03-12 Bo Wang, Han Zhou, Qiang Zheng, Shan Jing, Wenjie Lan, Shaowei Li
The method developed in our previous work (Wang et al., AIChE J. 2020; 66(8): e16257), was used to study the influence of the mass‐transfer direction and flux on the dynamic interfacial tension (DIFT) in a pulsed column. The breakup frequency was the highest near the entrance of the dispersed droplet, corresponding to the lowest interfacial tension and highest mass transfer flux. The decrease in the
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Engineered biodegradable nanopesticides for efficient leaf deposition and plant fungicides AlChE J. (IF 3.7) Pub Date : 2024-03-11 Xiaojing Tong, Jie Tang, Jia Wang, Yue Wu, Zhiyuan Zheng, Chen Yuan, A. Basak Kayitmazer, Ayyaz Ahmad, Naveed Ramzan, Jintao Yang, Qingchun Huang, Yisheng Xu
Pesticides are indispensable in agricultural development, but their effectiveness is often hindered by natural factors like rain‐off and degradation. Herein, tebuconazole nanopesticides (TEB NPs) with leaf‐adhesive, water‐stable, and small‐sized were successfully prepared by flash nanoprecipitation using the biodegradable polyethylene glycol‐b‐poly (lactic‐co‐glycolic acid) as a carrier. The nanopesticides
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Novel drag and Nusselt number models based on direct numerical simulations of a bidisperse gas–solid system AlChE J. (IF 3.7) Pub Date : 2024-03-11 Dong Wang, Shuai Wang, Tai Jin, Kun Luo, Jianren Fan
Flow and heat transfer in a bidisperse gas–solid system with freely moving spheres are simulated by particle‐resolved direct numerical simulation (PR‐DNS). Gas–solid coupling is enforced by the direct‐forcing immersed boundary method. Compard with the DNS database, it is found that the existing polydisperse drag correction model developed from static systems combined with various monodisperse drag
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Optimizing particle morphology: Atomic iron–nitrogen centers with graphitic‐N for highly efficient CO2 electroreduction AlChE J. (IF 3.7) Pub Date : 2024-03-11 Yan Li, Libin Zeng, Zilin Zhao, Qinghua Zhang, Yang Hou
Transition metal‐coordinated nitrogen sites on carbon catalysts (M‐N‐C) hold potential for CO2 electroreduction (CO2ER), but optimal morphology and active sites are unclear. We introduce a novel approach, developing zeolitic imidazolate framework‐8 (ZIF‐8)‐derived carbon catalysts with Fe‐N and graphitic‐N sites (Fe2‐NC) via molecular confinement and thermal activation. Fine‐tuning ZIF‐8 size and activation
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Coordination‐mediated atomic metal catalysts for cascaded transformation of β‐O‐4 dimeric model compound into quinoline AlChE J. (IF 3.7) Pub Date : 2024-03-11 Xin Zhao, Ruiqi Fang, Fengliang Wang, Yingwei Li
Here, we report the fabrication of atomic‐metal catalysts for the facile cascaded transformation of lignin β‐O‐4 dimeric model compound into quinoline. A series of dual‐metal single‐atom (SA) moieties (MaC4 and Mb2N6, where Ma and Mb represent two different metal SAs, C and N represent carbon and nitrogen atoms, respectively) are integrated on N‐doped carbons with designed compositions and coordination
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High‐performance BCN‐C heterostructured electrocatalyst derived from covalent triazine frameworks for nitrogen reduction AlChE J. (IF 3.7) Pub Date : 2024-03-07 Wenwen Lin, Gaobo Lin, Qinlan Luo, Weiyu Song, Hao Chen, Zihao Zhang, Jing Li, Jie Fu
Designing and synthesizing heterostructure‐based catalysis combining two‐dimensional (2D) materials has attracted enormous attention in materials chemistry, especially for electrocatalysis, due to their tunable electronic properties and structure. In this work, a boron carbon nitride (BCN)‐coupled carbon (BCN‐C) heterostructure with improved electronic performance was synthesized starting from C‐ and
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Introduced gas regulating fast and highly exothermic reactions with in situ gas generation in microreactors AlChE J. (IF 3.7) Pub Date : 2024-03-07 Saier Liu, Minjing Shang, Xiao Xue, Guangxiao Li, Yuanhai Su
The oxidation of cyclohexanol/cyclohexanone with nitric acid as a fast and highly exothermic process was hard to control at low molar ratios of oxidant to organic substrate even in microreactors. Process of runaway gas generation was observed due to the local hot spots, which decreased the selectivity of adipic acid. Additional gas was introduced into microreactors before the reaction, changing the
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Precise molecular sieving using metal‐doped ultramicroporous carbon membranes for H2 separation AlChE J. (IF 3.7) Pub Date : 2024-03-07 Guanran Zhao, Kaixin Wang, Chuning Fang, Yixing Wang, Darui Wang, Zhen Song, Linfeng Lei, Zhi Xu
Blue hydrogen produced from fossil fuels is recognized as a promising large‐scale technology for realizing the hydrogen economy. Membrane‐based separation is emerging as a viable alternative to traditional hydrogen purification technologies. Here, we present a facile strategy for fabricating carbon molecular sieve (CMS) hollow fiber membranes containing uniformly dispersed palladium (Pd) nanoparticles
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Confinement and phase engineering boosting 1T phase MoS2/carbon hybrid for high‐performance capacitive deionization AlChE J. (IF 3.7) Pub Date : 2024-03-07 Yaning Zhang, Shiyuan Fan, Siqi Gong, Huibin Liu, Huiting Xu, Junjie Qi, Honghai Wang, Chunli Li, Wenchao Peng, Jiapeng Liu
Capacitive deionization (CDI) has attracted significant attention as a water treatment technology owing to its low cost, high efficiency, and eco‐friendliness. However, the unsatisfactory desalination performance of traditional electrode materials hinders the development of CDI. Herein, 1T‐MoS2/C hybrid microspheres are successfully fabricated through confinement and phase engineering strategies. The
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Modeling enzymatic and electrochemical cascade reactions at the three‐phase interface enzyme electrode AlChE J. (IF 3.7) Pub Date : 2024-03-07 Siyu Zou, Jie Xiao, Xinjian Feng
The enzyme electrode based on enzymatic and electrochemical cascade reactions is a golden approach for detecting various biomarkers. How the interfacial architectures of a promising three‐phase interface enzyme electrode can influence the cascade reactions and electrode performance, however, remains unclear. In this study, a mathematical model has been developed to describe intraphase and interphase
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Enhanced CO2/N2 separation in hybrid composite membrane via dispersion of hollow defect‐engineered Zr‐MOF nanoparticles AlChE J. (IF 3.7) Pub Date : 2024-03-04 Jiahui Yan, Yanwei Sun, Taotao Ji, Mingming Wu, Shengyan Meng, Wenwen Dong, Yi Liu, Kunpeng Yu, Wenjing Hu, Bingbing Sun, Peng Lu, Yanshuo Li, Haoquan Hu, Yi Liu
High‐performance and durable membranes are being sought to enable energy‐efficient CO2 capture. Although representing an appealing candidate for the above application, successful translation of distinct properties of MOF filler into hybrid composite membranes (HCMs) remains challenging. In this study, we synthesized uniform hollow defect‐engineered UiO‐66 nanoparticles as filler for enhancing the CO2/N2
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Deep eutectic solvent‐assisted selective extraction of valuable metals from waste lithium‐ion batteries AlChE J. (IF 3.7) Pub Date : 2024-03-04 Biaohua Chen, Yu Guo, Xinhe Zhang, Gangqiang Yu
A novel synergistic extractant consisting of a deep eutectic solvent (DES) and tri‐n‐butyl phosphate (TBP) is proposed for selective extraction of valuable metals from waste lithium‐ion batteries (LIBs). The extraction efficiencies of Ni2+, Co2+, and Mn2+ were 99.8%, 99.1%, and 95.9%, respectively, and high‐purity Li+ was enriched in the raffinate after the single‐stage extraction. Valuable metal salts
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T–x diagrams for the CO2–H2O system: The importance of water content in CO2 transportation for carbon capture and storage AlChE J. (IF 3.7) Pub Date : 2024-03-04 Lindsey A. Wadsworth, Jonathan D. Wells, E. Dendy Sloan, Carolyn A. Koh
When water is present in a CO2 pipeline, corrosion or plugging can occur due to the formation of liquid water or gas hydrate, respectively. Understanding how corrosion and hydrate plugging can be avoided is important for enhanced oil recovery and carbon dioxide capture and storage processes. If the CO2 is sufficiently dried prior to transportation, the formation of these problematic free‐water phases
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Insights of rising bubble dynamics of air‐blown biomass gasification in bubbling fluidized bed gasifier AlChE J. (IF 3.7) Pub Date : 2024-03-04 Haoran Sun, Shiliang Yang, Guirong Bao, Hua Wang
Understanding the complex dynamics and spatial distribution of rising bubbles in fluidized bed gasifiers is crucial for designing, optimizing, and scaling up of the reactor. However, existing studies on bubble dynamics mainly focused on cold flow investigations, failing to capture the behavior of bubbles under the influence of chemical reactions and intricate coupling of heat transfer. Therefore, a
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Unlocking enhanced selectivity of Pd/Al2O3 in semihydrogenation of alkynes by in situ ligand‐reduction strategy AlChE J. (IF 3.7) Pub Date : 2024-03-04 Mingxuan Wang, Yi Chen, Xu Liu, Zijiang Zhao, Linhan Ren, Songtao Huang, Guanglu Dong, Molin Xia, Xiaonian Li, Zhongzhe Wei, Jianguo Wang
The partial hydrogenation of alkynes into alkenes constitutes a pivotal chemical transformation in the synthesis of fine chemicals, pharmaceuticals, and polymers. Nevertheless, the extant industrial catalyst falls short of achieving a felicitous equilibrium between its catalytic potency and selectivity. Herein, triphenylphosphine (PPh3) modified Pd/Al2O3 catalysts are fabricated through a “one‐pot”
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Insights into hydrophobicity‐tuned catalyst microenvironment in gas diffusion electrode for boosting CO2 electrolysis AlChE J. (IF 3.7) Pub Date : 2024-03-04 Lei Dong, Tingting Yu, Xuedi Sheng, Wangxin Ge, Cheng Lian, Honglai Liu, Hongliang Jiang, Chunzhong Li
CO2 electrolysis to value‐added chemicals and fuels shows tremendous potential to store renewable electricity. It features with H2O as the hydrogen source of CO2 electroreduction. Here, we aim at the effect of the hydrophobicity‐tuned catalyst microenvironment in gas diffusion electrode (GDE) on boosting CO2 electrolysis. The hydrophobic polytetrafluoroethylene (PTFE) nanoparticles are introduced in
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Leveraging data‐driven strategy for accelerating the discovery of polyesters with targeted glass transition temperatures AlChE J. (IF 3.7) Pub Date : 2024-03-04 Xiaoying He, Mengxian Yu, Jian‐Peng Han, Jie Jiang, Qingzhu Jia, Qiang Wang, Zheng‐Hong Luo, Fangyou Yan, Yin‐Ning Zhou
To overcome the limitations of empirical synthesis and expedite the discovery of new polymers, this work aims to develop a data‐driven strategy for profoundly aiding in the design and screening of novel polyester materials. Initially, we collected 695 polyesters with their associated glass transition temperatures (Tgs) to develop a quantitative structure–property relationship (QSPR) model. The model
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Thermodynamic and molecular mechanisms of ionic liquids for acetylene dehydration AlChE J. (IF 3.7) Pub Date : 2024-03-04 Fei Zhao, Minghao Song, Qinghua Liu, Yongqiang Cheng, Hongwei Kang, Shuqing Liu, Zhigang Lei
The production of acetylene (C2H2) via calcium carbide method is an industrial process commonly used in the production of polyvinyl chloride resin. The dehydration of C2H2 is one crucial aspect. In this work, a novel approach based on ionic liquid (IL) separation was explored. Thermodynamic properties of the IL were predicted using the COSMO‐SAC model to screen for an appropriate absorbent. The loss
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A data‐driven Bayesian approach for optimal dynamic product transitions AlChE J. (IF 3.7) Pub Date : 2024-03-04 Antonio Flores‐Tlacuahuac, Luis Fabián Fuentes‐Cortés
In the processing industry, dynamic product transitions are essential for achieving high product quality, minimizing the use of raw materials and energy and reducing production costs. However, optimizing dynamic product transitions is a challenging task due to the complex dynamics of the process and the uncertainty in the measurements. In this article, a data‐driven Bayesian approach for optimal dynamic
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Influence of aspect ratio of ellipsoidal particles on mixing in vibrated packed bed using discrete element method AlChE J. (IF 3.7) Pub Date : 2024-02-28 Salma Khatoon, Sunil Kumar, Jeetram Yogi, Praveen Dubey, Anshu Anand
The uniform mixing of particles is crucial in many industrial applications. In industries, most granular materials are nonspherical, with ellipsoids being a common deviation from the sphere. The study employs the DEM model to investigate the mixing of a binary mixture in a vibrated packed bed with fixed amplitude and frequency. The study explores the behavior of the binary mixture of coarse and fine
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Continuous conveying and mixing characteristics of high‐viscosity materials under acoustic vibration excitation AlChE J. (IF 3.7) Pub Date : 2024-02-27 Xiaobin Zhan, Binhuan Ye, Biran Li, Tielin Shi
Investigating the conveying and mixing characteristics of high‐viscosity fluids in an inclined flow channel under the excitation of acoustic vibration using computational fluid dynamics methods. As the intensity of the acoustic vibration excitation increases, the free surface of the liquid transitions from generating Faraday waves to generating disordered jets. Continued increase in the amplitude leads
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Halide precursor reduction strategy to modulate bismuthene with high selectivity and wide potential window for electrochemical CO2 reduction AlChE J. (IF 3.7) Pub Date : 2024-02-27 Dong Xia, Ruikuan Xie, Huan Xie, Yongyu Pang, Peng Huang, Guanjie He, Guoliang Chai
Developing high‐performance electrocatalysts for CO2 reduction reaction (CO2RR) is vital in achieving a carbon‐neutral society by converting CO2 into valuable chemicals. CO2RR electrocatalyst with lower overpotential, higher selectivity and wider working potential range is urgently desired, but it is still challenging to realize these factors simultaneously. Here, high‐performance bismuthene‐based
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Polydisperse particle inline image method and its application onto gas–liquid flow in a stirred tank AlChE J. (IF 3.7) Pub Date : 2024-02-27 Haoliang Wang, Li Yang, Xiangyang Li, Jingcai Cheng, Chao Yang
Bubbles of different sizes exhibit distinct hydrodynamic behaviors and their dense coexistence complicates seriously the multiphase flow. The commonly‐used arithmetic average method (e.g., PIV) treats every bubble equally and consequently erases many physical details. In this study, a polydisperse particle inline image method is developed to simultaneously measure comprehensive feature set of every
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Capturing mesoscale structures in computational fluid dynamics simulations of gas‐solid flows AlChE J. (IF 3.7) Pub Date : 2024-02-26 Balivada Kusum Kumar, Swathi Ganesh, Himanshu Goyal
Multiphase reactors' performance depends on the mesoscale structures formed due to multiphase hydrodynamics. Examples of mesoscale structures include gas bubbles in a fluidized bed and particle clusters in a riser. Experimental investigation of these mesoscale structures is challenging and expensive. To this end, computational fluid dynamics (CFD) simulations are extensively employed; however, post‐processing
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A new method to quantify droplet size distribution based on Monte Carlo simulation in liquid–liquid solvent extraction AlChE J. (IF 3.7) Pub Date : 2024-02-26 Quanzhong Cheng, Boren Tan, Xiaofei Duan, Zhipeng Dong, Feng Xu, Yong Wang, Tao Qi
The diameter of a dispersed‐phase droplet determines the interfacial area in liquid–liquid solvent extraction. Capturing the polydispersity of a liquid–liquid flow is crucial in computational fluid dynamics. In this study, a droplet size probability (DSP) model applied to the Eulerian–Eulerian (E–E) framework is proposed to characterize the droplet size distribution (DSD) at mesoscale. The physical
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Visualization of temperature distribution and flow behavior in water evaporation using water‐soluble spiropyran AlChE J. (IF 3.7) Pub Date : 2024-02-26 Wenjing Wang, Sibo Wan, Yahui Chen, Yu Fang, Sheng Lu, Hao Gu, Yourong Li, Xiaoqiang Chen
Understanding the convection flows driven by the uneven temperature distribution in heated aqueous solutions is fascinating and meaningful both in fundamental and industrial aspects. Therefore, it is desirable to develop a simple and convenient method for real‐time tracking of surface temperature distribution and the solvent flow state. Herein, we designed and screened a water‐soluble spiropyran derivative
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Condition‐dependent NOx adsorption/desorption over Pd/BEA: A combined microreactor and in situ DRIFTS study AlChE J. (IF 3.7) Pub Date : 2024-02-26 Junjie Chen, Jungkuk Lee, Prateek Khatri, Todd J. Toops, Eleni A. Kyriakidou
Pd/BEA is chosen as a model passive NOx adsorber (PNA) to elucidate the effect of the feed gas composition on the NOx adsorption/desorption behavior. The Brønsted acid and the partially hydrolyzed framework Al (P‐HAl(OH)) sites in HBEA adsorb NO and NO2 under dry conditions. Moreover, the performance of HBEA is not affected by CO, while CO inhibits nitrate formation and promotes NO adsorption via the
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Electro‐field alignment in a novel metal–organic framework for benchmark separation of ethylene from a ternary gas mixture AlChE J. (IF 3.7) Pub Date : 2024-02-22 Lingmin Wang, Yan Zhang, Peixin Zhang, Xing Liu, Hanting Xiong, Rajamani Krishna, Junhui Liu, Hua Shuai, Pengxiang Wang, Zhenyu Zhou, Jingwen Chen, Shixia Chen, Shuguang Deng, Jun Wang
One‐step separation of C2H4 from ternary gas mixtures containing acetylene (C2H2), ethylene (C2H4), and carbon dioxide (CO2) represents a great challenge in chemical industry. Herein, we report the electro‐field alignment in a novel anion‐pillared MOF (SIFSIX‐TEPE‐Cu) for benchmark C2H4 separation from C2H2/CO2/C2H4 gas mixtures. The semi‐cage cavities featuring capped facets generated negative potentials
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Engineering Pt‐Cu diatomics electrocatalysts enables highly efficient urea synthesis AlChE J. (IF 3.7) Pub Date : 2024-02-20 Fei Lu, Jingnan Wang, Yuhang Gao, Yan Wang, Xi Wang
The rational design of novel heterogeneous urea‐synthesis electrocatalysts (HUECs) poses an immense challenge due to their inherent complexity. Moreover, the ideal HUECs must also possess the ability to suppress two major competitive reactions: hydrogen evolution reaction (HER) and N2 reduction reaction (NRR). However, this daunting task can be made feasible with the use of heterogeneous diatomic catalysts
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Selective CO2 separation through physicochemical absorption by triazole‐functionalized ionic liquid binary absorbents AlChE J. (IF 3.7) Pub Date : 2024-02-20 Xueqi Sun, Shaojuan Zeng, Guilin Li, Yinge Bai, Minghua Shang, Jian Zhang, Xiangping Zhang
The selective separation of CO2 from CH4‐containing gases is crucial to produce clean energy gases. In this study, triazole anion‐functionalized ionic liquids (TAFILs) were designed by combining low molecular weight cations with triazole anions containing N electronegative site and further mixed with physical solvents to form physicochemical absorbents. The results indicated that [Cho][Triz]/TMS (80
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Liquid–liquid mass transfer and pressure drop behavior in micro‐packed beds with different shaped packings AlChE J. (IF 3.7) Pub Date : 2024-02-20 Jingwei Zhang, Xiaohui Zhang, Jianhong Xu, Zhuo Chen
In this work, the liquid–liquid two‐phase pressure drop and mass transfer characteristics in micro‐packed beds with different shaped packing are investigated. The experimental results show that the liquid–liquid mass transfer performance of micro‐packed bed is significantly affected by both apparent flow rates and phase ratio. By changing the characteristic size of the micro‐packed bed, the experimental
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Concentrated formate produced through co‐electrolysis of CO2 and methanol in a zero‐gap electrolyzer AlChE J. (IF 3.7) Pub Date : 2024-02-20 Jianlong Lin, Haoyuan Chi, Hai Liu, Qun Fan, Tianxiang Yan, Siyu Kuang, Hui Wang, Minglu Li, Yabo Yan, Tianying Zhang, Sheng Zhang, Xinbin Ma
Recent progresses have highlighted the enormous potentials of renewable electricities driven carbon dioxide (CO2) electrolysis in achieving carbon neutrality. However, its further industrial application is limited by low liquid product concentrations, which requires energy‐intensive downstream separation processing. Herein we report a CO2 and methanol co‐electrolysis strategy to produce formate at
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Modeling multicomponent wax deposition and aging on cold surfaces with application to pipeline fouling AlChE J. (IF 3.7) Pub Date : 2024-02-16 Samuel A. Ogunwale, Luqman Hakim Ahmad Mahir, Ronald G. Larson
A multicomponent model is developed for wax deposition onto a cold finger from a stirred wax-containing oil. It utilizes Coutinho's thermodynamic equations for wax component concentrations and energy and mass transport equations within the deposit and from the oil and is the first cold-finger model to predict both deposit thickness growth and aging by selective precipitation of heavier wax components
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Quantum chemical calculation driven insights into deep eutectic solvent-accelerated photoinduced reversible complexation-mediated polymerization AlChE J. (IF 3.7) Pub Date : 2024-02-16 Shen Li, Xin Fu, Yin-Ning Zhou, Zhong-Xin Liu, Lin-Xi Hou, Zheng-Hong Luo
Deep eutectic solvent (DES) is used as both photocatalyst and solvent for photoinduced reversible complexation-mediated polymerization (photo-RCMP), which enables a rapid polymerization to produce polymers with predictable molar mass and low molar mass dispersity (Đ). This work illustrates a comprehensive understanding of DES-accelerated RCMP's mechanism and kinetic features through quantum chemical
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Efficient acid/alkali recovery enabled by only one negatively charged microporous polymer membrane AlChE J. (IF 3.7) Pub Date : 2024-02-15 Wenyi Wu, Junying Yan, Hui Li, Peipei Zuo, Zhengjin Yang, Tongwen Xu
The recovery of acid/base from industrial wastewater via membrane technology is energy efficient and has a low carbon footprint, while demanding high-performing ion exchange membranes. It remains a grand challenge for ion exchange membranes, enabling concomitantly fast H+/OH− transport and high ion selectivity. This article presents a negatively charged microporous polymer membrane, a sulfonated polyxanthene
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Process modeling guides operational variables that affect CO2 utilization during the accelerated carbonation of concrete AlChE J. (IF 3.7) Pub Date : 2024-02-15 Dale P. Prentice, Othman AlShareedah, Manas Sarkar, Jenny Arabit, Iman Mehdipour, Shaik Afzal, Junwei Luo, Fahim Abdullah, Sungil Yun, Panagiotis D. Christofides, Dante Simonetti, Gaurav Sant
Accelerated concrete carbonation is an expanding option for decarbonizing construction. Factors such as concrete mixture design and carbonation environment can influence the maximum CO2 utilization that can be achieved during such a process. A carbonation process designed to utilize a water-saturated dilute CO2 source wherein 2 < CO2 concentration (v/v%) < 16, was modeled in AspenPlus©. A regression
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Mechanism and kinetics of self-sensitized photocycloaddition of cyclohexenone and norbornene AlChE J. (IF 3.7) Pub Date : 2024-02-15 Ying Chen, Xinfang Zhang, Xiaolei Guo, Minhua Ai, Yumei Shu, Chengxiang Shi, Xiangwen Zhang, Ji-Jun Zou, Lun Pan
Solar-driven conversion of renewable biomass resources into high-density hydrocarbon fuels can effectively realize biomass valorization and renewable energy conversion. In this work, an efficient self-sensitized [2 + 2] photocycloaddition process is explored to develop highly strained fuel with high yield using norbornene and biomass-derived cyclohexenone as feedstocks. The enhancement mechanism is
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Coupling atomic layer deposition with supercritical fluid processing to provide a highly C3H6-selective ZIF-8 membrane AlChE J. (IF 3.7) Pub Date : 2024-02-12 Liangliang Liu, Wenjing Hu, Yanwei Sun, Taotao Ji, Yongfu He, Kunpeng Yu, Mingming Wu, Gaohong He, Yi Liu
Zeolitic Imidazolate Framework-8 (ZIF-8) membrane is well recognized for its great capability in efficient C3H6/C3H8 separation, and their sustainable fabrication is extremely advantageous for batch production and commercial application. In this study, a solvent-free protocol was developed for sustainable production of ZIF-8 membranes with exceptional C3H6/C3H8 selectivity through combining atomic
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Ionic liquid binary mixtures: Machine learning-assisted modeling, solvent tailoring, process design, and optimization AlChE J. (IF 3.7) Pub Date : 2024-02-12 Yuqiu Chen, Sulei Ma, Yang Lei, Xiaodong Liang, Xinyan Liu, Georgios M. Kontogeorgis, Rafiqul Gani
This work conducts a comprehensive modeling study on the viscosity, density, heat capacity, and surface tension of ionic liquid (IL)-IL binary mixtures by combining the group contribution (GC) method with three machine learning algorithms: artificial neural network, XGBoost, and LightGBM. A large number of experimental data from reliable open sources is exhaustively collected to train, validate, and
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Correction to “Quantifying molecular surface barriers and intracrystalline diffusion in nanoporous materials by zero-length column” AlChE J. (IF 3.7) Pub Date : 2024-02-12
For the article “Quantifying molecular surface barriers and intracrystalline diffusion in nanoporous materials by zero-length column” by Xie et al. (DOI: 10.1002/aic.18159, AIChE J. 2023, 69(10): e18159), the following equation is corrected by this correction article. The Equation (6) must be c(t)c0=∑n=1∞2H(βn2+H2+H)∙exp(−βn2Dl2t)$$ \frac{c(t)}{c_0}=\sum \limits_{n=1}^{\infty}\frac{2H}{\left(
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Hydrodynamics, mass transfer, and hydrogenation performance of a HiGee-aided fixed bed reactor AlChE J. (IF 3.7) Pub Date : 2024-02-12 Hai-Long Liao, Lan Jiang, Li-Hua Wang, Yong Luo, Qing-Feng Tan, Shou-Tao Ma, Jian-Feng Chen
Microbubble shows great potential for hydrogenation reaction in fixed bed reactors (FBRs). However, the lack of understanding of the hydrodynamic behaviors of microbubble swarm in FBR limits the reactor design. In this work, a pilot-scale HiGee-aided fixed bed reactor (HFBR), including a HiGee microbubble generator (HMG) and a catalyst bed, has been developed and then applied for poly alpha olefin
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Mapping the path to a net-zero chemicals industry by long-term planning with changes in technologies and climate AlChE J. (IF 3.7) Pub Date : 2024-02-12 Vyom Thakker, Bhavik R. Bakshi
The chemical industry, along with many other industries, has pledged to reach net-zero emissions within the next few decades for greenhouse gases, plastics, etc. This requires systematic methods to guide investment in technologies and value-chain alternatives, and develop roadmaps. The proposed framework is a multiperiod planning model to guide optimal reforms in cradle-to-cradle life-cycle networks
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Role of mechanotransduction on decision making for treatment of chronic wounds AlChE J. (IF 3.7) Pub Date : 2024-02-12 Kelly McElvain, Sandeep Gopalakrishnan, Mahsa Dabagh
The objective of this study is to take an initial step to determine and interpret the extents to which biophysical wound dressing properties impact mechanotransduction within a wound tissue. Current experimental techniques make it challenging to investigate many of the complexities of the wound healing process. Thus, the purpose of this study is to begin with computational models and theoretical descriptions
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Data-driven identification of crystallization kinetics AlChE J. (IF 3.7) Pub Date : 2024-02-09 Baggie W. Nyande, Zoltan K. Nagy, Richard Lakerveld
A novel data-driven methodology is presented for developing mathematical models for crystallization processes. The data-driven approach is based on the sparse identification of nonlinear dynamics (SINDy) method, which iterates between a partial least-squares fit and a sparsity-promoting step leading to the discovery of sparse interpretable models. The performance of the SINDy methodology is characterized
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Coral-tentacle-inspired antifouling membrane spacer: A natural solution for biofouling prevention AlChE J. (IF 3.7) Pub Date : 2024-02-09 Jiachen Huang, Xiaotian Lu, Guoqiang Chen, Yinhua Wan, Jianquan Luo
Fouling of membrane spacers leads to increased pressure drop and reduced lifespan of membrane modules. Cleaning these fouled spacers is challenging due to strong foulant-membrane spacer interactions. To address this issue, we introduce a novel spacer, PP-N-F, inspired by coral's antifouling properties. This spacer features on-demand antifouling capabilities through a sequential growth process of functional
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A surrogate-based framework for feasibility-driven optimization of expensive simulations AlChE J. (IF 3.7) Pub Date : 2024-02-09 Huayu Tian, Marianthi G. Ierapetritou
Surrogate-based optimization approaches have been widely adopted in industrial problems due to their potential to reduce the number of simulation runs required in the optimization process. The surrogate-based optimization framework has been extended to feasibility analysis in pharmaceutical manufacturing to characterize the design space. Most surrogate-based approaches for feasibility analysis are
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Enhanced parameter estimation with improved particle swarm optimization algorithm for cell culture process modeling AlChE J. (IF 3.7) Pub Date : 2024-02-09 Zhongwang Fu, Zheyu Wang, Gong Chen
Mechanism models and model-assisted process optimization play a vital role in biopharmaceutical industry. However, the parameter estimation remains a challenging task in modeling due to the presence of multiple local optima and ill-conditioning. In this study, we firstly presented a comparative evaluation of particle swarm optimization (PSO), genetic algorithm (GA), and simulated annealing (SA) for
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Flash Joule-heating synthesis of MoO2 nanocatalysts in graphene aerogel for deep catalytic oxidative desulfurization AlChE J. (IF 3.7) Pub Date : 2024-02-07 Dong Xia, Heng Li, Peng Huang, Wenyu Zhou, Alexander Kulak, Ningjing Luo, Qun Li
Ultra-high-temperature flash Joule-heating of organometallic precursor-embedded reduced graphene oxide (rGO) aerogel represents a highly efficient approach for the ultrafast production of nanocatalysts, while such a methodology has been scarcely applied to 3D nanocarbon-based aerogel monoliths. Herein, we demonstrate the rapid synthesis of MoO2 nanoparticles within the aerogel matrix via a 1-s high-temperature
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A novel strategy of coupling artificial intelligence with chemical fingerprinting to predict drug phase behaviors in complex systems AlChE J. (IF 3.7) Pub Date : 2024-02-06 Siqi Wang, Yuanhui Ji
With the large-scale development of drugs, understanding the drug phase behaviors in complex systems becomes more and more important. Among them, the solubility of drugs in biorelevant media needs to be urgently understood. To address this challenge, new strategies based on machine learning models are proposed. First, the strategy trains five machine learning models (extra trees [ET], gradient boosting
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Numerical modeling and experimental verification of ceramic membrane emulsification for stable emulsion production AlChE J. (IF 3.7) Pub Date : 2024-02-06 Ke Zhou, Yaxin Wang, Can Yuan, Wenheng Jing, Min Chen, Zhaoxiang Zhong, Weihong Xing
Continuous ceramic membrane emulsification is a promising and scalable technique to prepare water-in-heavy oil (W/O) emulsions. The droplet size of W/O emulsions is comprehensively influenced by phase parameters, operational parameters, and membrane parameters, which collectively impact the forces acting on water droplets. In this work, a droplet size prediction model involving multiple factors is