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Thiol treatment tunes interfacial wettability for electrochemical alkynol semi-hydrogenation AlChE J. (IF 3.5) Pub Date : 2024-08-23 Xingzhou Zha, Yuan Zhao, Hongliang Jiang, Chunzhong Li
Electrocatalytic semi-hydrogenation of alkynols holds tremendous advantages over conventional thermocatalysis process. However, the selectivity-activity seesaw effect is a principal obstacle to its further development. Inspired by interfacial self-assembled monolayers, alkanethiols with different alkyl chain lengths are employed to modify the Cu surface for controllably modulating the activity and
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Photoelectrochemical synthesis of chloroprocaine from procaine coupled with hydrogen generation AlChE J. (IF 3.5) Pub Date : 2024-08-22 Wangsong Chen, Nenghui Pan, Lan Luo, Yucong Miao, Shanshan Zhang, Zhiyuan Zhang, Ruikang Zhang, Zhenhua Li, Mingfei Shao
Chloroprocaine is favored in anesthesia for its effectiveness and safety but is produced through complex, environmentally harmful processes. There is a growing interest in developing greener, more cost-effective methods for producing chloroprocaine. Here, we establish a green and cost-effective photoelectrochemical (PEC) approach for synthesizing chloroprocaine from procaine using a WO3 photoanode
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Thermodynamic implications of size, hydrophilicity, and fluorine content on perfluoroalkyl adsorption in NU-1000 AlChE J. (IF 3.5) Pub Date : 2024-08-21 Phillip I. Johnson, Garrett N. Gregory, Brandon C. Bukowski
The molecular mechanisms that drive adsorption are critical for engineering new adsorbents to capture environmental contaminants, such as perfluoroalkyl substances (PFAS). Metal–organic frameworks (MOFs) have been shown to adsorb some classes of PFAS, yet a fundamental understanding of how PFAS identity and water competition affect adsorption capacity is unknown. Here, grand canonical Monte Carlo simulations
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Tuning Fe?O covalency boosts catalytic ozonation over spinel oxide for chemical industrial wastewater decontamination AlChE J. (IF 3.5) Pub Date : 2024-08-21 Xu Cao, Zhao-Hua Wang, Zhi-Yan Guo, Si-Yu Yang, Gang Wu, Jun Hu, Wen-Wei Li, Xian-Wei Liu
Heterogeneous catalytic ozonation (HCO) emerges as a promising chemical industrial wastewater treatment solution, offering enhanced ozone utilization and reduced secondary pollutants. However, challenges in scaling HCO arise from a limited understanding of the catalytic mechanisms of metal oxides, particularly in generating active ozone sites. Here, we demonstrated the improvement of catalytic ozonation
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Nonlinear model predictive control for mode-switching operation of reversible solid oxide cell systems AlChE J. (IF 3.5) Pub Date : 2024-08-21 Mingrui Li, Douglas A. Allan, San Dinh, Debangsu Bhattacharyya, Vibhav Dabadghao, Nishant Giridhar, Stephen E. Zitney, Lorenz T. Biegler
Solid oxide cells (SOCs) are a promising dual-mode technology for the production of hydrogen through high-temperature water electrolysis, and the generation of power through a fuel cell reaction that consumes hydrogen. Switching between these two modes as the price of electricity fluctuates requires reversible SOC operation and accurate tracking of hydrogen and power production set points. Moreover
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Development of a procedure for defining the operation window of annular centrifugal contactors AlChE J. (IF 3.5) Pub Date : 2024-08-21 Zaid Alkhier Hamamah, Thomas Grützner
Although annular centrifugal contactors (ACCs) have been widely applied, their complex operation and its dependence on operational variables are still not fully quantified. That hinders their acceptance and precludes revealing their potential. Intuitive techniques to informedly operate ACCs while maximizing their gain are thus demanded. This work introduces a procedure to define the operation window
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Shielding effect‐engineered single‐crystalline Ti‐rich nanosized aggregated TS‐1 for 1‐hexene epoxidation AlChE J. (IF 3.5) Pub Date : 2024-08-22 Ze Zong, Xuliang Deng, Dong Lin, Yang Xu, Qiuming He, Zhe Ma, De Chen, Chaohe Yang, Xiang Feng
Titanosilicate with H2O2 stands out as a highly consequential oxidized catalytic system, prized for its user‐friendly operation, mild conditions, and eco‐friendly attributes. However, a synthesis strategy for large surface area titanosilicalites approaching the theoretical lowest Si/Ti ratio without extra‐framework Ti species remains an ongoing challenge. In this study, we successfully synthesized
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Electrochemical macrokinetics analysis of nitrite electrocatalytic reduction to ammonia AlChE J. (IF 3.5) Pub Date : 2024-08-22 Yang Lv, Wenkai Teng, Yang Li, Honghui Ou, Tao Xie, Xiaoqing Yan, Guidong Yang
Electrocatalytic nitrite reduction (e‐NO2−RR) offers an attractive strategy for industrial green ammonia synthesis. The understanding of electrochemical kinetics is the core to guarantee the efficient operation of e‐NO2−RR system. However, the application of the widely used Butler–Volmer equation should be restricted to the constraint of non‐mass transfer effects. In this work, an electrochemical macrokinetics
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BubSAM: Bubble segmentation and shape reconstruction based on Segment Anything Model of bubbly flow AlChE J. (IF 3.5) Pub Date : 2024-08-22 Haohan Xu, Xin Feng, Yuqi Pu, Xiaoyue Wang, Dingwang Huang, Weipeng Zhang, Xiaoxia Duan, Jie Chen, Chao Yang
Accurate detection and analysis of bubble size and shape in bubbly flow are critical to understanding mass and heat transfer processes. Convolutional neural networks have limitations in different bubble images due to their dependence on large amounts of labeled data. A new foundational Segment Anything Model (SAM) recently attracts lots of attention for its zero‐shot segmentation performance. Herein
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A study on the scale dependence of mixing indices for Eulerian multiphase models AlChE J. (IF 3.5) Pub Date : 2024-08-22 Barlev R. Nagawkar, Alberto Passalacqua, Shankar Subramaniam
Mixing can vary based on the scale at which the system is observed, and a mixing index that can capture the features at different length scales is desirable. In this article, we analyze the scale dependence of the mixing indices developed for Eulerian multiphase models. Relevant length scales are distinguished by filtering solid fraction fields. The scale‐dependence study is first done on manufactured
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Solute structure effect on polycyclic aromatics separation from fuel oil: Molecular mechanism and experimental insights AlChE J. (IF 3.5) Pub Date : 2024-08-19 Qinghua Liu, Ruisong Zhu, Fei Zhao, Minghao Song, Chengmin Gui, Shengchao Yang, Zhigang Lei, Guoxuan Li
Ionic liquids (ILs) are promising solvents for separating aromatics from fuel oils. However, studies for separate polycyclic aromatics with ILs are rare and insufficient, and the impact of solute structure on extraction performance still needs to be determined. In this work, we use 1‐ethyl‐3‐methylimidazolium bis([trifluoromethyl]sulfonyl)imide ([EMIM][NTF2]) as an extractant to separate 1‐methylnaphthalene
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Global self‐similarity of dense granular flow in silo: The role of silo width AlChE J. (IF 3.5) Pub Date : 2024-08-19 Changhao Li, Xin Li, Xiangui Chen, Zaixin Wang, Min Sun, Decai Huang
The influence of silo width on dense granular flow in a two‐dimensional silo is investigated through experiments and simulations. Though the flow rate remains stable for larger silo widths, a slight reduction in silo width results in a significant increase in flow rate for smaller silo widths. Both Beverloo's and Janda's formula accurately capture the relationship between the flow rate and outlet size
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A novel model for tracking copolymerization kinetics: Sequence structure quality evaluation AlChE J. (IF 3.5) Pub Date : 2024-08-19 Si‐Qi Zhang, Yin‐Ning Zhou, Jie Jin, Zheng‐Hong Luo
Precise control over sequence structure in copolymers is essential for chemical product engineering. The complexity of sequence structures results in the challenging characterization of monomer sequences. Herein, a chemical composition model (CD model) is developed to record the distribution density of monomers in the chain segment, where the deviation of the chemical composition function between a
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Optimal design of reduced vapor transfer dividing wall structures with and without heat integration AlChE J. (IF 3.5) Pub Date : 2024-08-13 Fanyi Duanmu, Eva Sorensen
A dividing wall column (DWC) is a prime example of process intensification, whereby significant energy and cost savings can be achieved for some systems compared to operation in conventional design of two columns in series. It has been theorized that the vapor and liquid thermal coupling streams in the DWC could be replaced by liquid-only transfer streams, making the DWC unit less complex. The ultimate
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The fascinating world of polymer crystal hydrates: An overview AlChE J. (IF 3.5) Pub Date : 2024-08-17 Dominick Filonowich, Sachin Velankar, John A. Keith
Polymer crystal hydrates (PCHs) are crystalline solids that form between a polymer and water. To date, only four distinct PCHs have been discovered—one of polyoxacyclobutane (POCB) and water, and three different polymorphs of polyethyleneimine (PEI) and water. These PCHs were first reported decades ago and have fascinating structures and peculiar properties that make them potentially useful for a wide
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Solvent transport behavior in polymer membranes with intrinsic microporosity for organic solvent reverse osmosis AlChE J. (IF 3.5) Pub Date : 2024-08-16 Jiaqi Li, Fupeng Li, Yijie Fang, Hukang Guo, Weilin Feng, Qin Shen, Chuanjie Fang, Jianyu Wang, Liping Zhu
Organic solvent reverse osmosis (OSRO) is an emerging and promising technology for the separation of organic mixtures, which is realized by differential transport rates of organics through polymer membranes. However, the solvent transport characteristics and separation mechanism within OSRO systems remain unclear. Herein, we investigate the solvent transport behavior in polymer membranes with intrinsic
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A general model for prediction of the CO2 equilibrium solubility in aqueous tertiary amine systems AlChE J. (IF 3.5) Pub Date : 2024-08-16 Cheng Yu, Hao Ling, Zhigang Shen, Hongyun Yang, Dapeng Cao, Xiayi Hu
We have developed a general model to predict CO2 equilibrium solubility in aqueous tertiary amine solutions by relating the equilibrium constant (K1) to all relevant parameters in a logical function form. Testing our model, we measured CO2 equilibrium solubility data for N‐methylmorpholine (NMM) and N‐ethylmorpholine (NEM) across various conditions. Comparison with six existing models reveals our general
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Carbon neutral energy systems: Optimal integration of energy systems with CO2 abatement pathways AlChE J. (IF 3.5) Pub Date : 2024-08-16 Mohammad Lameh, Patrick Linke, Dhabia M. Al‐Mohannadi
Reducing emissions requires transitioning towards decarbonized systems through avoiding, processing, or offsetting. Decisions on system design are associated with high costs which can be reduced at the planning stage through optimization. The temporal variations in power demand and renewable energy supply significantly impact the design of a low‐emissions energy system. Effective decision‐making must
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Efficient extraction of hydrogen fluoride using hollow fiber membrane contactors with the aid of active‐learning AlChE J. (IF 3.5) Pub Date : 2024-08-14 Jimin Park, Mujin Cheon, David Inhyuk Kim, Daeseon Park, Jay H. Lee, Dong‐Yeun Koh
This study presents a sustainable approach to extracting hydrogen fluoride (HF) from wastewater using hollow fiber membrane contactors. HF, a widely used yet hazardous chemical, requires efficient separation techniques due to its environmental and health concerns. Our research compared two operational modes, vacuum mode and liquid–liquid extraction mode, revealing the latter as more efficient for HF
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Multifunctional porous soft composites for bimodal wearable cardiac monitors AlChE J. (IF 3.5) Pub Date : 2024-08-14 Zehua Chen, Sicheng Chen, Syed Muntazir Andrabi, Ganggang Zhao, Yadong Xu, Qunle Ouyang, Milton E. Busquets, Xiaoyan Qian, Sandeep Gautam, Pai‐Yen Chen, Jingwei Xie, Zheng Yan
Wearable heart monitors are crucial for early diagnosis and treatment of heart diseases in non‐clinical settings. However, their long‐term applications require skin‐interfaced materials that are ultrasoft, breathable, antibacterial, and possess robust, enduring on‐skin adherence—features that remain elusive. Here, we have developed multifunctional porous soft composites that meet all these criteria
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Effects of dilution and age on perfume release from two mixed‐surfactant systems containing hydrotropes AlChE J. (IF 3.5) Pub Date : 2024-08-13 Marzieh Mirzamani, Marc Flickinger, Ronald L. Jones, Kavssery Ananthapadmanabhan, Ed Smith, Harshita Kumari
This study investigates the encapsulation and controlled release of perfume within micellar systems. We explored how perfume‐surfactant interactions and micelle structure influence fragrance delivery. Two mixed‐micelle systems, one with branched‐tail and the other with linear‐tail surfactants, were subjected to varying perfume concentrations, dilution, and time. Using small‐angle neutron scattering
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Flexible strategies for carbon‐negative syngas and biochar poly‐generation via a novel chemical looping approach AlChE J. (IF 3.5) Pub Date : 2024-08-12 Gen Liu, Zhongshun Sun, Zhichao Wang, Binpeng Yu, Xiantan Yang, Bo Zhang, Rongjiang Zhang, Bolun Yang, Zhiqiang Wu
This work proposed a pyrolysis chemical looping reforming‐two stage regeneration (PCLR‐TR) process with carbon‐negative syngas and biochar poly‐generation,aimed at overcoming challenges in chemical looping gasification. The process effectively separates pyrolysis and reforming, circumventing slow solid–solid reactions and enabling the flexible adjustment of the H2/CO ratio. The two‐stage regeneration
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Atomically dispersed magnesium with unusual catalytic activity for transesterification reaction AlChE J. (IF 3.5) Pub Date : 2024-08-10 Xiang‐Bin Shao, Sai Liu, Zhi‐Wei Xing, Jia‐Xin Tang, Pan Li, Chang Liu, Run‐Ze Chi, Peng Tan, Lin‐Bing Sun
Mg and its related solid base catalysts have always been thought of with weak or medium basicity. Herein, we present the synthesis of Mg single atom catalyst (Mg1/NPC) with strong basicity by tuning its coordination environment, which shows unusual activity in strong‐base‐catalyzed transesterification reaction. Mg1/NPC were obtained through impregnation‐pyrolysis method, results manifest Mg single
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Enhancing separation of Y(III) from Sr(II) using tributyl phosphate in a novel deep eutectic solvent media AlChE J. (IF 3.5) Pub Date : 2024-08-10 Qi Zhao, Fei Wu, Amelie Andrea Shih, Chu Kin Fung, Pengyuan Gao, Mengxian Liu
A novel solvent extraction system was developed to separate Y3+ from Sr2+, where tributyl phosphate was chosen as an extractant and an organic solvent was a hydrophobic deep eutectic solvent (DES) consisting of oleic acid (OA) and 1‐butyl‐3‐methylimidazolium chloride ([BMIM]Cl). The extraction experiment demonstrated that the extraction system using OA‐[BMIM]Cl DES as an organic solvent exhibited great
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Experimental characterization of dynamics of bed‐scale liquid spreading in a trickle bed AlChE J. (IF 3.5) Pub Date : 2024-08-09 Devesh Saxena, Rohit S. Gulia, Frederic Augier, Yacine Haroun, Vivek V. Buwa
We report measurements performed to understand the effects of gas (QG) and liquid (QL) flow rates, surface tension (σGL), liquid viscosity (μL), and particle diameter (dp) on dynamics of local liquid spreading, pressure drop, and overall liquid holdup in a pseudo‐2D trickle bed. We show that an increase in the gas‐phase inertia leads to a decrease in the lateral liquid spreading, whereas an increase
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High‐efficient electrocatalytic CO2 reduction to HCOOH coupling with 5‐hydroxymethylfurfural oxidation using flow cell AlChE J. (IF 3.5) Pub Date : 2024-08-09 Jing Ren, Zixian Li, Chenjun Ning, Shaoquan Li, Luming Zhang, Hengshuo Huang, Lirong Zheng, Young Soo Kang, Mingchuan Luo, Yufei Zhao
Among various products from electrocatalytic CO2 reduction (CO2ER), HCOOH is highly profitable one. However, the slow kinetics of anodic oxygen evolution reaction lowers overall energy efficiency, which can be replaced by an electro‐oxidation reaction with low thermodynamic potential and fast kinetics. Herein, we report an electrolysis system coupling CO2ER with 5‐hydroxymethylfurfural oxidation reaction
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Catalytic urea electrooxidation on nickel‐metal hydroxide foams for use in a simplified dialysis device AlChE J. (IF 3.5) Pub Date : 2024-08-07 Anthony Pyka, David S. Bergsman, Eric M. Stuve
Electrocatalytic urea removal is a promising technology for artificial kidney dialysis and wastewater treatment. Urea electrooxidation was studied on nickel electrocatalysts modified with Cr, Mo, Mn, and Fe. Mass transfer limits were observed for urea oxidation at physiological concentrations (10 mmol L). Urea oxidation kinetics were explored at higher concentrations (200 mmol L), showing improved
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Modeling and experimental study on a photochemical microscale continuous oscillatory baffled reactor AlChE J. (IF 3.5) Pub Date : 2024-08-07 Peiwen Liu, Weiping Zhu, Fang Zhao
Herein, the first photochemical microscale continuous oscillatory baffled reactor, that is, Photo‐μCOBR, was designed and evaluated. Computational fluid dynamics simulations were used to optimize the key structural parameter and operating conditions. Then, the mixing process was simulated and the μCOBR was shown to be more than 23 times faster than the straight channel both under oscillating conditions
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Mass transfer to a nanoelectrocatalyst AlChE J. (IF 3.5) Pub Date : 2024-08-07 Klaudia Mata Robinson, Matthew Jordan, Theodore F. Wiesner
There are few studies of mass transfer to nanospheres (1 nm ≤ dp ≤ 100 nm). We have experimentally investigated the electrocatalytic reduction of hexacyanoferrate (III) to hexacyanoferrate (II) on gold nanospheres. The surface flux is insensitive to particle sizes of dp ≥ 30 nm and is essentially identical to that for a diffusion‐limited system. However, the measured fluxes in the range 5 nm ≤ dp ≤
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Prediction of ionic liquid surface tension via a generalized interpretable Structure‐Surface Tension Relationship model AlChE J. (IF 3.5) Pub Date : 2024-08-07 Wenguang Zhu, Runqi Zhang, Hai Liu, Leilei Xin, Jianhui Zhong, Hongru Zhang, Jianguang Qi, Yinglong Wang, Zhaoyou Zhu
Ionic liquids' (ILs) surface tension, vital in liquid interface research, faces challenges in measurement methods—time‐consuming and labor‐intensive. The Structure‐Surface Tension Relationship (SSTR) is crucial for understanding the surface tension laws of ionic liquids, helping to predict surface tension and design ionic liquids that meet target requirements. In this study, SMILES string and group
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Unraveling the relationship between microstructure of CMS membrane and gas transport property using molecular simulation AlChE J. (IF 3.5) Pub Date : 2024-08-07 Mengjie Hou, Lin Li, Ruisong Xu, Zilong He, Yunhua Lu, Tonghua Wang, Xigao Jian
Carbon molecular sieve (CMS) membranes are attractive for energy‐efficient gas separations. A challenge with the fabrication of a high‐performance CMS membrane is fine‐tuning its microstructure for precise and efficient separation. This necessitates a molecular‐scale analysis to understand its microstructure–performance relationship. Herein, molecular simulations were performed to unravel the relationships
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Effect of pyrolysis operating conditions on the catalytic co-pyrolysis of low-density polyethylene and polyethylene terephthalate with zeolite catalysts AlChE J. (IF 3.5) Pub Date : 2024-08-06 Sean Timothy Okonsky, Neil Robert Hogan, Hilal Ezgi Toraman
In this study, the catalytic (co-)pyrolysis of low-density polyethylene (LDPE) and polyethylene terephthalate (PET) with HZSM-5 and HY zeolite catalysts was conducted in a micro-pyrolysis reactor coupled to a two-dimensional gas chromatography system. Pyrolysis operating conditions, such as the pyrolysis temperature, the catalyst to feedstock (CF) ratio, and the LDPE:PET ratio, were varied. It was
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Rotating cylinder electrode in reactive CO2 capture: Identifying active C species via transport, VLE models and kinetics AlChE J. (IF 3.5) Pub Date : 2024-08-05 Avishek Banerjee, Chudi Yue, Jounghwan Choi, Carlos G. Morales‐Guio
This article explores technical challenges and potential methodologies for understanding electrochemical Reactive CO Capture (RCC) mechanisms. RCC offers potential energy cost advantages by directly converting captured CO into fuels and chemicals, unlike traditional carbon capture and utilization (CCU) processes that require sequential capture, concentration, and compression. However, direct conversion
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An efficient technology for dye intermediate production: Process intensification of catalytic hydrogenation of aromatic nitrocompounds in a rotating packed bed reactor AlChE J. (IF 3.5) Pub Date : 2024-08-03 Xin Zhang, Cai‐Ji Zhou, Liang Zheng, Zi‐Lun Li, Bao‐Chang Sun, Jian‐Feng Chen, Yong Luo
The rotating packed bed (RPB) is suitable for catalytic hydrogenation of aromatic nitrocompounds whose reaction rate is limited by the mass transfer rate. However, the matching mechanism between the mass transfer rate and intrinsic reaction rate in the RPB reactor is still unclear. In this work, the matching relationship in the RPB reactor is studied by combining the characteristics of mass transfer
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Enhanced selective hydrogenation of CO2 to CH4 on molybdenum carbide hollow sphere catalyst AlChE J. (IF 3.5) Pub Date : 2024-08-02 Yu‐Long Men, Peng Liu, Dang‐Guo Cheng, Chong Peng, Yiyi Zhao, Yun‐Xiang Pan
Herein, methane (CH4) production in carbon dioxide (CO2) hydrogenation by hydrogen (H2) is enhanced by reducing surface carbon deposits on molybdenum carbide (Mo2C) hollow spheres. When surface carbon deposits present on Mo2C hollow spheres, CO2 conversion is 9.9%, and CO and CH4 are both produced from CO2 hydrogenation, with CO and CH4 selectivity of 58.4% and 41.6%, respectively. When surface carbon
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Bimetallic synergistic effect of Co and Fe for the highly efficient catalytic decomposition of ozone AlChE J. (IF 3.5) Pub Date : 2024-08-02 Wenyan Liu, Yu‐quan Zhu, Binxia Wang, Wenwen Lin, Kaitao Li, Wendi Liu, Yanjun Lin
Ground‐level ozone pollution is a major concern for human health, ecosystems, and material degradation. This article presents a Co‐ and Fe‐based bimetallic layered double hydroxide (CoFe‐LDH) catalyst for ozone decomposition. The CoFe‐LDH catalyst exhibited 100% ozone decomposition efficiency over 24 h at a reaction rate of 35.3 μmol g−1 min−1. The synergetic effects between Co and Fe regulated the
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Numerical simulations of particle concentration and size effects in a slurry bubble column with a CFD‐PBM coupled model AlChE J. (IF 3.5) Pub Date : 2024-08-02 Xiankun Shen, Huahai Zhang, Zhiyong Jia, Zhongshan Guo, Yuelin Wang, Banghao Li, Yongbin Shen, Xiaocheng Lan, Tiefeng Wang
The combined effects of particle concentration (0–20 vol%) and particle size on the hydrodynamics of a slurry bubble column were studied by computational fluid dynamics coupled with population balance model (CFD‐PBM) in a wide range of superficial gas velocity (0.02–0.20 m/s). This CFD‐PBM coupled model included multiple effects of particles, namely increased slurry viscosity, reduced drag force, promoted
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Modeling and simulation of bi‐continuous jammed emulsion membrane reactors for enhanced biphasic enzymatic reactions AlChE J. (IF 3.5) Pub Date : 2024-07-29 Aref Ghoreishee, Daeyeon Lee, Dimitrios Papavassiliou, Kathleen Stebe, Masoud Soroush
Bi‐continuous jammed emulsion (bijel) membrane reactors, integrating simultaneous reaction and separation, offer a promising avenue for enhancing membrane reactor processes. In this study, we present a comprehensive macroscopic‐scale physicochemical model for tubular bijel membrane reactors and a numerical solution strategy for solving the governing partial differential equations. The model captures
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Multiscale screening of metal‐organic frameworks for one‐step ethylene purification in pressure‐swing adsorption processes AlChE J. (IF 3.5) Pub Date : 2024-07-24 Yageng Zhou, Xiang Cao, Jin Shang, Kai Sundmacher, Teng Zhou
Purification of polymer‐grade (99.9%) C2H4 from C2 hydrocarbon mixture is industrially important but challenging. Cryogenic distillation is energy intensive. Recently, pressure/vacuum swing adsorption (P/VSA) processes using metal‐organic frameworks (MOFs) as adsorbents have been attracting increasing attention as an alternative technology. A multiscale hierarchical framework is proposed to select
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Tuning the CO2 hydrogenation activity and selectivity of TiO2 nanorods supported Rh catalyst via secondary‐metals addition AlChE J. (IF 3.5) Pub Date : 2024-07-23 Jinyan Zhang, Yan Shao, Feng Zeng, Huanhao Chen
Secondary‐metals promotion is key to tune the CO2 hydrogenation performance of Rh‐based catalyst. We describe the addition of Cu or Co in TiO2 nanorods supported Rh catalyst (viz., RhMx/TiO2), showing significant impact on the CO2 hydrogenation activity and productivity. Cu addition can promote the partial hydrogenation to alcohols (methanol and ethanol), whereas Co led to the deep hydrogenation to
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Mechanism and kinetics study of the chemically initiated oxidative polymerization of hexafluoropropylene AlChE J. (IF 3.5) Pub Date : 2024-07-23 Xin‐Tuo Chen, Liang‐Liang Zhang, Li‐Yang Zhou, Shu‐Hua Wang, Jian‐Feng Chen
Chemically initiated oxidative polymerization stands out as the most suitable method for the large‐scale and controllable synthesis of perfluoropolyether (PFPE). However, the mechanism and related reaction kinetics of this synthesis reaction remain elusive. In this study, PFPE was synthesized through the copolymerization of hexafluoropropylene and oxygen, initiated by fluorine. Subsequently, the synthesis
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Carbon dioxide capture by aqueous glucosamine solutions: Pilot plant measurements and a theoretical study AlChE J. (IF 3.5) Pub Date : 2024-07-23 Iman Hami Dindar, Nicole Lutters, Eugeny Y. Kenig
A comprehensive investigation of the potential of aqueous glucosamine solutions as an eco‐friendly solvent for CO2 capture was performed. It includes an experimental study in a pilot plant setup and a theoretical analysis with a rate‐based model. The model was validated against the measured column profiles of temperature and CO2 concentration in both liquid and gas phases. Model‐based parameter sensitivity
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Physics-informed reinforcement learning for optimal control of nonlinear systems AlChE J. (IF 3.5) Pub Date : 2024-07-17 Yujia Wang, Zhe Wu
This article proposes a model-free framework to solve the optimal control problem with an infinite-horizon performance function for nonlinear systems with input constraints. Specifically, two Physics-Informed Neural Networks (PINNs) that incorporate the knowledge of the Lyapunov stability theorem and the convergence conditions of the policy iteration algorithm are utilized to approximate the value
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Fluorescence‐activated screening of polyester‐depolymerizing enzymes based on pseudo‐PET polythioester plastics AlChE J. (IF 3.5) Pub Date : 2024-07-22 Yuanbo Wang, Jie Zhou, Canhao Qiu, Lei Wang, Shiyue Zheng, Junqian Peng, Sheng Lu, Fang Wang, Ziyi Yu, Weiliang Dong, Min Jiang, Xiaoqiang Chen
While fluorescence‐based high‐throughput screening (HTS) has been valuable for identifying enzymes and microorganisms for polyethylene terephthalate (PET) depolymerization, the traditional approach relies on cleaving ester bonds in small‐molecule probes, limiting its ability to directly detect activity towards polymeric PET substrates. This study proposes a novel fluorescence‐based screening strategy
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Time‐integrated species flux analysis: A novel method for kinetic reduction and pathway analysis in pyrolysis process AlChE J. (IF 3.5) Pub Date : 2024-07-19 Yudong Shen, Yaoliang Mao, Xiaodong Hong, Yao Yang, Yu Ren, Jingdai Wang, Yongrong Yang, Andrew Ng Kay Lup, Zuwei Liao
A time‐integrated species flux analysis (TSFA) method for the systematic reduction of large detailed kinetics in the pyrolysis process is proposed. The obtained reaction paths are based on the species flux throughout temporal evolutions rather than at transitory moments. This allows considering species flux at different reaction moments. The proposed strategy is verified by experiments and numerical
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Liquid–liquid flow characteristics and mass transfer enhancement in a Taylor–Couette microreactor AlChE J. (IF 3.5) Pub Date : 2024-07-19 Zishan Zeng, Zhenlun Wang, Yuanhai Su, Chaoqun Yao, Guangwen Chen
The liquid–liquid immiscible flow and mass transfer were investigated in a novel Taylor–Couette microreactor (TCMR). Due to the rotation shear and microscale effects, each phase flowed in the form of helical strips/bands, instead of dispersion droplets as in conventional equipment. Based on the movement and inclination of the bands, the helical vortex (HV), mixed helical vortex (MHV) and stationary
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Boosting electrocatalytic oxidation of heterocyclic alcohols with low usage aminoxyl radicals via MOF-derived NiOOH AlChE J. (IF 3.5) Pub Date : 2024-07-17 Kai Li, Linhan Ren, Suiqin Li, LiHao Liu, Jiahui He, Yinjie Xu, Mengxin Wang, Shuying Zhao, Yuhang Wang, Ying Chen, Jieyu Wang, Xing Zhong, Jianguo Wang
Aminoxyl-mediated electrocatalysis offers a sustainable approach for the oxidation of alcohols to carboxylic acids. However, the high dosage of aminoxyl radicals and the limiting current density hinder the practicality of industrial application. Herein, a nickel-based electrocatalyst (Ni-tpdc) was synthesized on a three-dimensional porous graphite felt substrate. Taking advantage of the synergistic
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One‐dimensional kinetic model with novel bubble size equation in molten‐metal bubble column reactors for CH4 pyrolysis AlChE J. (IF 3.5) Pub Date : 2024-07-17 Bang Thanh Le, Son Ich Ngo, Young‐Il Lim, Uen‐Do Lee
Non‐oxidative methane pyrolysis produces hydrogen and solid carbon without CO2 in molten‐metal bubble column reactors (MMBCRs). One‐dimensional MMBCR models, which involve bubble hydrodynamics, reactions, heat transfer, and axial dispersion, have been developed for reactor design; however, empirical equations of the mean bubble size derived from bench‐scale experiments have also been used for industrial‐scale
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Simulation of non‐Newtonian biopolymer extrusion and fall in the centrifugal microencapsulation process AlChE J. (IF 3.5) Pub Date : 2024-07-16 Matei Badalan, Giovanni Ghigliotti, Denis Roux, Guillaume Maîtrejean, Jean‐Luc Achard, Frédéric Bottausci, Guillaume Balarac
We present high‐fidelity numerical simulations of the centrifugal microencapsulation process, that is of interest for biomedical applications as cell therapy. We provide first a comprehensive rheological characterization of high‐molecular‐weight calcium alginate, a commonly used material in microencapsulation. Building upon this, we employ a fluid model that accurately replicates the relevant non‐Newtonian
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A study of methanol‐to‐olefins packed bed reactor performance using particle‐resolved CFD and machine learning AlChE J. (IF 3.5) Pub Date : 2024-07-15 Li‐Tao Zhu, Eugeny Y. Kenig
In this study, particle‐resolved computational fluid dynamics (CFD) simulations were performed to analyze fluid flow, mass transport, and reaction phenomena in methanol‐to‐olefins packed bed reactors with diverse cylindrical configurations and operating conditions. Utilizing validated CFD data, data‐driven surrogate models were developed based on several representative machine learning (ML) techniques
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Hierarchically porous carbon confined cobalt nanoparticles for highly efficient oxidative esterification of 5‐hydroxymethylfurfural AlChE J. (IF 3.5) Pub Date : 2024-07-15 Xin Zhao, Linghan Xiao, Fengliang Wang, Zirong Shen, Ruiqi Fang, Yingwei Li
Herein, we report a controllable and versatile strategy for the synthesis of highly dispersed Co nanoparticles embedded in open‐channel hierarchically porous N/O‐doped carbon skeleton. Moreover, the pore sizes of the hierarchical structures can be easily tuned by adjusting the size of precursors. The as‐obtained Co@NC‐2ST exhibits unprecedented activity and selectivity in the oxidative esterification
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Design and optimization of spherical agglomeration process based on machine learning strategy AlChE J. (IF 3.5) Pub Date : 2024-07-11 Chenyang Zhao, Yanbo Liu, Shilin Guo, Shanshan Feng, Yiming Ma, Songgu Wu, Junbo Gong
Spherical particles stand out as high‐value products with superior macroscopic properties and enhanced downstream processing efficiency. In this study, an integrated digital design strategy, combining artificial neural networks (ANN) and genetic algorithms (GA) has been employed to optimize the spherical agglomeration (SA) process. Initially, a dataset of benzoic acid SA processes was created, which
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Mechanism and kinetics of polycarbonate synthesized from isosorbide: Identification on the reactivity of terminal groups AlChE J. (IF 3.5) Pub Date : 2024-07-10 Jun‐Yao Shen, Xin‐Yi Gao, Wen‐Ze Guo, Jie Jiang, Jin‐Jin Li, Ling Zhao, Zhen‐Hao Xi, Wei‐Kang Yuan
Challenges in the mechanistic and kinetic study on the polymerization with multiple functional monomers hinder the scale‐up for the controllable reaction process. Herein, poly (isosorbide carbonate) synthesized from isosorbide (ISB) was employed to investigate the reaction behavior of functional monomers during polymerization. DFT calculations not only determined the energetically preferable pathways
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Mass transfer of gas–liquid two‐phase flow in asymmetric parallel microchannels with liquid feed splitting AlChE J. (IF 3.5) Pub Date : 2024-07-09 Zien Huang, Xingyu Xiang, Bin Jiang, Chunying Zhu, Xianbao Cui, Youguang Ma, Taotao Fu
Due to size limitations, the gas–liquid absorption capacity of a single microchannel is limited, making it difficult to achieve large‐scale CO2 capture. Therefore, the parallel microchannels combining the advantages of high efficiency and large throughput stand out. However, when the operating condition is high gas–liquid flow rate ratio, the liquid phase between bubbles almost disappears after multiple
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Ni–Ca metastable–nonmetastable bimetallic sites induced ·OH directed generation and efficient water purification AlChE J. (IF 3.5) Pub Date : 2024-07-09 Jiahua Qin, Feng Liu, Zhiyong Zhou, Chencan Du, Yuming Tu, Zhongqi Ren
Strongly oxidizing ·OH can non‐selectively degrade various organic pollutants, but how to selectively generate ·OH is a great challenge. In this study, the directed generation of ·OH was achieved based on Ni–Ca metastable–nonmetastable bimetallic sites, Ni2+/Ni3+ valence cycling provided electrons for ·OH generation induced by the non‐variable Ca‐based sites, which constructed a nearly 100% selective
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A novel porous liquid for enhanced CO2 uptake to improve conversion efficiency AlChE J. (IF 3.5) Pub Date : 2024-07-09 Dongyu Jin, Wenyu Ge, Zhiyong Zhou, Yuming Tu, Chenchan Du, Zhongqi Ren
Porous liquids (PLs) with unique porous frameworks and good flow properties can achieve coupling enhancement for CO2 capture and conversion. In this paper, a series of novel PLs were designed and synthesized using UiO‐66 as the framework and novel bi‐cationic ionic liquids (ILs) as an excluded solvent. The prepared PLs showed significant improvement in CO2 uptake capacity over ILs at different pressures
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Splitting behavior and breakup mechanism of bubbles in the split‐and‐recombine microchannel AlChE J. (IF 3.5) Pub Date : 2024-07-06 Weiyang Chen, Xinyu Tian, Hengkuan Zhang, Yaran Yin, Xianming Zhang, Chunying Zhu, Taotao Fu, Youguang Ma
Split‐and‐recombine (SAR) microreactor is an advanced reactor for chemical process intensification. Bubble flow in the SAR microchannel is an important phenomenon that affects reaction efficiency, however drew little attention before. This study aims to explore the underlying mechanisms of bubble splitting, retraction, and breakup behaviors in a compact SAR microchannel. Two breakup flow patterns,
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Optimizing spiral‐wound pervaporation membrane modules through simulation: Unraveling the permeate spacer structure AlChE J. (IF 3.5) Pub Date : 2024-07-05 Xiaotian Lu, Jiachen Huang, Manuel Pinelo, Guoqiang Chen, Yinhua Wan, Jianquan Luo
For low‐pressure pervaporation, the performance of spiral wound pervaporation membrane (SWM‐PV) module is significantly influenced by permeate spacer structure. This study addresses mass transport challenges in SWM‐PV modules, focusing on increased gas flow resistance and vacuum attenuation due to membrane envelope deformation in the permeate side channel. Employing fluid and structural simulation