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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
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Accounting for spatial variations during photopolymerization of 1,6‐hexane‐diol diacrylate in the presence of oxygen AlChE J. (IF 3.5) Pub Date : 2024-07-03 Alaa El Halabi, Kaveh Abdi, Anh‐Duong Dieu Vo, Ardalan Ebrahimzadeh, Jasper F. van den Hoek, Luuk van der Velden, Robin X. E. Willemse, Marjolein N. van der Linden, Piet D. Iedema, Kimberley B. McAuley
A dynamic model is proposed for photopolymerization of 1,6‐hexane‐diol diacrylate (HDDA) with bifunctional initiator bis‐acylphosphine oxide (BAPO) in the presence of oxygen. This partial‐differential‐equation model predicts time and spatially varying vinyl‐group conversion as well as concentrations of monomer, initiator, oxygen, and seven types of radicals. Experiments to obtain diffusivities of oxygen
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Filtered reaction rate and interphase mass transfer models in reactive gas‐solid flows AlChE J. (IF 3.5) Pub Date : 2024-07-01 Zheqing Huang, Zheng Zhang, Lingxue Wang, Qiang Zhou
This work pursues the closure for the effective reaction rate based on fine‐grid two‐fluid model (TFM) simulations in reactive gas‐solid flows. It is found that the mesoscale mechanism in the solid‐catalyzed reaction is constrained by the kinetic regime (KR) and the external mass transfer‐controlled regimes (EMTR). Thus, a filtered reaction rate model ηsubgrid considered two different regimes is proposed
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Ultrafast and highly‐selective upcycling of plastic polylactic acid waste driven by ZnInFe‐mixed metal oxide AlChE J. (IF 3.5) Pub Date : 2024-07-01 Jianchi Zhou, Jibo Qin, Biao Li, Congjia Luo, Jingbin Han, Yanqing Hu, Wenjing Zhang, Yibo Dou
Chemical upcycling of waste plastics represents an appealing way to achieve a circular economy and mitigate environmental problems but remains a huge challenge. Herein, we report a heterojunction photocatalyst (ZnInFe‐mixed metal oxide, denoted as ZnInFe‐MMO) for the rapid valorization of polylactic acid (PLA) via a developed alkali‐assisted photocatalysis system. The ZnInFe‐MMO featured with a double
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Recent advances in biobased materials and value‐added chemicals AlChE J. (IF 3.5) Pub Date : 2024-06-29 Adriane Simanke, Jacob Harrison, Priya Srinivasan, Mengyao Ouyang, Jiahan Xie, Nei Sebastiao Domingues
Biomass feedstocks are established as a key resource and a viable alternative for an economy less dependent on fossil inputs. This review offers an examination exemplified by fresh references covering strategies to reach a sustainable conversion of biomass to emerging chemicals and materials. Biobased chemicals lead to reduced climate change impacts compared with their fossil‐based counterparts. There
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Atomic size mismatch induced consecutive compressive strain on intermetallic compound towards boosted hydrogen evolution AlChE J. (IF 3.5) Pub Date : 2024-06-28 Jiankun Li, Zeyu Guan, Haoran Wu, Yixing Wang, Linfeng Lei, Minghui Zhu, Linzhou Zhuang, Zhi Xu
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Nonlinear manifold learning determines microgel size from Raman spectroscopy AlChE J. (IF 3.5) Pub Date : 2024-06-28 Eleni D. Koronaki, Luise F. Kaven, Johannes M. M. Faust, Ioannis G. Kevrekidis, Alexander Mitsos
Polymer particle size constitutes a crucial characteristic of product quality in polymerization. Raman spectroscopy is an established and reliable process analytical technology for in‐line concentration monitoring. Recent approaches and some theoretical considerations show a correlation between Raman signals and particle sizes but do not determine polymer size from Raman spectroscopic measurements
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Optimized design of macro-microreactor for scale-up of liquid–liquid chemical processes AlChE J. (IF 3.5) Pub Date : 2024-06-21 Shuangfei Zhao, Xin Hu, Huiyue Wang, Yihuan Liu, Zheng Fang, Kai Guo, Ning Zhu
The scale-up of microreactor-based flow chemical process represents a grand challenge in chemical engineering. The small characteristic size (<1000 μm) of a typical microreactor leads to not only microscale effect (process intensification) but also low throughput. Here, we report macro-microreactor to achieve scale-up of liquid–liquid chemical operation with process intensification. By incorporating
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Experimental and molecular insights on the regulatory effects of solvent on CaC2 reaction activity AlChE J. (IF 3.5) Pub Date : 2024-06-21 Zhengrun Chen, Hui Xu, Xiaoteng Zang, Hong Meng, Hongwei Fan, Yingzhou Lu, Chunxi Li
Calcium carbide (CaC2) is a valuable carbanion resource, but the reactivity is highly restricted by its insolubility and super‐basicity. For this, the effect of solvent and mechanical forces on its reactivity is investigated extensively here via quantum chemistry calculation, molecular dynamic simulation, and experiments. The dissolution free energy of CaC2 in over 100 solvents has been evaluated.
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Vapor‐liquid interfacial properties of binary mixtures from molecular simulation and density gradient theory AlChE J. (IF 3.5) Pub Date : 2024-06-20 Oliver Großmann, Simon Stephan, Kai Langenbach, Hans Hasse
Properties of the vapor‐liquid interface of 16 binary mixtures were studied using molecular dynamics simulations and density gradient theory in combination with the PCP‐SAFT equation of state. All binary combinations of the heavy‐boiling components (cyclohexane, toluene, acetone, and carbon tetrachloride) with the light‐boiling components (methane, carbon dioxide, hydrogen chloride, and nitrogen) were
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Modulating ion coordination environment for improved Li+/Mg2+ selectivity in mixed solutions AlChE J. (IF 3.5) Pub Date : 2024-06-18 Yayun Shi, Bowen Zhang, Tianyue Qian, Xiaoli Zhao, Jiang Li, Ruimin Li, Congcong Liu, Zhijun Zuo, Xiaowei Yang
The outstanding ionic sieving capabilities of the nanoporous membranes have been evident; however, the selectivity in mixed solutions is often lower than that in single salt solutions. Given that the inherent properties of nanochannels remain the same, the ionic coordination structure in mixed solution becomes a remarkable factor for the inferior selectivity, and may change due to the interaction between
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Angstrom-scale channels with versatile ion-membrane interactions enabling precise ion separation via electrodialysis AlChE J. (IF 3.5) Pub Date : 2024-06-18 Yiren Zhang, Yuqing Lin, Ning Gan, Jiayu Zhang, Baolong Wu, Jianguo Yu, Hideto Matsuyama, Rong Wang
In nature, efficient and selective ion transport is facilitated by ion-conductive channels in cell membranes; these channels reveal an architectural design with specialized functionality. Drawing inspiration from this, mechanistic insights into the angstrom-scale-channel membrane composed of ionic-crosslinked polybenzimidazole and sulfonated poly(ether ether ketone), exhibiting functional differentiation
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A general strategy for even growth of ultrasmall MoS2 nanosheets on carbon supports to boost hydrogen evolution activity AlChE J. (IF 3.5) Pub Date : 2024-06-18 Shuhuan Han, Zhengxuan Shao, Xiuhui Li, Jiwen Fu, Xiaofei Zeng
MoS2 has been considered as a potential replacement for Pt-based catalysts in hydrogen evolution reaction. But the lack of sufficient active sites limits the intrinsic activity of MoS2-based catalysts. Here, we propose a general strategy to synthesize ultra-small MoS2 nanosheets grown evenly on carbon substrates to maximize the active sites by exposing more edge positions and inducing MoS2 phase transition
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Multi-shaft stirred reactors mixing efficiency: Rapid characterization strategy based on chaotic attractors AlChE J. (IF 3.5) Pub Date : 2024-06-17 Tong Meng, Jie Yang, Songsong Wang, Yu Wang, Shuang Qin, Yundong Wang, Changyuan Tao, Qian Zhang, Zuohua Liu
The complex fluid dynamics mechanism of multi-shaft stirring systems has constrained their application in industrial production. In this work, we have extracted torque signals to correlate power consumption with rotational speeds across single, dual, and triple shaft stirred reactors. Remarkably, the reasons behind the unique linear power consumption-rotational speed relationship exhibited in triple-shaft
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Efficient urea electrosynthesis via coordination of the reaction rate of carbon dioxide and nitrate co-reduction AlChE J. (IF 3.5) Pub Date : 2024-06-17 Sibo Chen, Guangtong Hai, Hui Cheng, Dan Xie, Gao-Feng Chen, Liang-Xin Ding, Haihui Wang
The electrochemical co-reduction of CO2 and NO3− to urea is an alternative to traditional urea synthesis. However, the significant difference in the energy barriers and reaction rates for CO2 and NO3− reduction restricts the efficiency of the CN coupling. Herein, we report a strategy to coordinate the CN coupling intermediates by unilaterally increasing the efficiency of CO2 reduction to match that
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Kinetics guided engineering of cyclodextrin glycosyltransferase with enhanced intermolecular transglycosylation activity AlChE J. (IF 3.5) Pub Date : 2024-06-14 Hanchi Chen, Lingjun Ju, Yangyang Dong, Shijie Lu, Yingling Bao, Linjiang Zhu, Xiaolong Chen
Cyclodextrin glycosyltransferase (CGTase) catalyzes intermolecular transglycosylation through either disproportionation or cyclization-coupling pathway. Kinetics analysis reveals that the hesperidin glycosylation process catalyzed by a CGTase variant (M1) is primarily accomplished through the disproportionation pathway. The cyclization-coupling pathway exhibits a lower reaction rate and competitively
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CO2 absorption mechanism and kinetic modeling of mixed amines with ionic liquid activation AlChE J. (IF 3.5) Pub Date : 2024-06-14 Rui-Qi Jia, Qing Wu, Liang-Liang Zhang, Bo Zhang, Guang-Wen Chu, Jian-Feng Chen
Ionic liquid (IL) can not only serve as solvents to reduce carbon capture energy consumption, but also may activate the CO2 absorption of amine solutions. Here, the absorption mechanism and kinetic modeling of IL-activated single and mixed amines were studied in wetted wall column. N-(2-aminoethyl) ethanolamine (AEEA) and N,N-diethylethanolamine (DEEA) were used as representatives to evaluate the IL
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Mechanism and kinetic modeling study on the crystallization of concomitant polymorphs AlChE J. (IF 3.5) Pub Date : 2024-06-14 Si Li, Zhixuan Wang, Mingtao Zhang, Lina Zhou, Weiwei Tang, Junbo Gong
Concomitant polymorphs routinely observed in fine chemical industry could impact product purity and consistency; however, both molecular mechanism and process kinetics of concomitant crystallization remain elusive. Herein, we developed a population balance model to understand process kinetics of concomitantly dipolymorphic crystallization using DL-methionine as a model compound. Kinetic parameters
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Direct air capture with amino acid solvent: Operational optimization using a crossflow air-liquid contactor AlChE J. (IF 3.5) Pub Date : 2024-06-14 Keju An, Kai Li, Cheng-Min Yang, Jamieson Brechtl, Diana Stamberga, Mingkan Zhang, Kashif Nawaz
Direct air capture (DAC) is a negative emission technology for removing CO2 from the atmosphere to maintain the CO2 level within a reasonable range so as to address greenhouse effects. In this study, the operational optimization of lab-scale DAC has been investigated using a crossflow air-liquid contactor loaded with a three dimensionally printed Gyroid packing structure and a potassium sarcosinate
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Integrating dynamic economic optimization and encrypted control for cyber-resilient operation of nonlinear processes AlChE J. (IF 3.5) Pub Date : 2024-06-11 Yash A. Kadakia, Fahim Abdullah, Aisha Alnajdi, Panagiotis D. Christofides
This article proposes a two-layer framework to maximize economic performance through dynamic process economics optimization while addressing fluctuating real-world economics and enhancing cyberattack resilience via encryption in the feedback control layer for nonlinear processes. The upper layer employs a Lyapunov-based economic model predictive control scheme, receiving updated economic information
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Insight into the complex ammonia decomposition/oxidation kinetics in ammonia protonic ceramic fuel cells via elementary modeling AlChE J. (IF 3.5) Pub Date : 2024-06-10 Jiacheng You, Jiangping Chen, Shunli Liu, Huihuang Fang, Fulan Zhong, Yu Luo, Lilong Jiang
The protonic ceramic fuel cells (PCFCs) can convert the chemical energy of fuel directly into electric power, with the advantages of high efficiency and alternative fuel range at intermediate temperatures. Ammonia has been regarded as a promising fuel for PCFCs due to its carbon-free and hydrogen-rich properties, high volumetric energy density and easy storage/transportation. However, the performance
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Simultaneous design of fermentation and microbe AlChE J. (IF 3.5) Pub Date : 2024-06-07 Anita L. Ziegler, Ashutosh Manchanda, Marc-Daniel Stumm, Lars M. Blank, Alexander Mitsos
Constraint-based optimization of microbial strains and model-based bioprocess design have been used extensively to enhance yields in biotechnological processes. However, strain and process optimization are usually carried out in sequential steps, causing underperformance of the biotechnological process when scaling up to industrial fermentation conditions. Herein, we propose the optimization formulation
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Rational design of graphene biohydrogel as a modular platform for highly efficient starch-to-bioelectricity AlChE J. (IF 3.5) Pub Date : 2024-06-07 Jia-Xin Du, Bo Liang, Xing-Ming Zhao, Chong Sha, Aihua Liu, Yang-Chun Yong
Chemical-to-bioelectricity by using different biocatalysts was considered as a next-generation green power source. However, bioelectricity production using macromolecular substrate usually encountered low Coulombic efficiency (CE) and power density due to inefficient electron releasing and sluggish electron collection. Here, a rationally engineered biocascade (including depolymerization module, fermentation
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Impacts of packed bed polydispersity and deformation on fine particle transport AlChE J. (IF 3.5) Pub Date : 2024-06-06 Dhairya R. Vyas, Song Gao, Paul B. Umbanhowar, Julio M. Ottino, Richard M. Lueptow
Static granular packings play a central role in numerous industrial applications and natural settings. In these situations, fluid or fine particle flow through a bed of static particles is heavily influenced by the narrowest passage connecting the pores of the packing, commonly referred to as pore throats, or constrictions. Existing studies predominantly assume monodisperse rigid particles, but this
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Thermoeconomic analysis of sCO2 power cycles AlChE J. (IF 3.5) Pub Date : 2024-06-05 Duoli Chen, John P. O'Connell, Warren D. Seider
The second-law analysis evaluates the irreversibilities of a process. Systematic study of the relationship between thermodynamic efficiency and process modifications enhances process synthesis. The Allam cycle is an oxy-fuel combustion cycle with nearly complete carbon capture that offers greater efficiency than current electricity generating systems. This study applies lost work analysis to the original
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Phase behavior of ionic fluid in charged confinement: An associating polymer density functional theory study AlChE J. (IF 3.5) Pub Date : 2024-06-05 Jin Cheng, Jipeng Xu, Sijie Wang, Xueqian Chen, Cheng Lian, Honglai Liu
With the rapid advancement of the new energy industry, porous electrode materials and complex electrolytes have gained widespread usage. Electrolytes exhibit distinctive phase behavior when subjected to the combined influence of confined space and electric fields. However, the measurement and prediction of such phase behavior encounter significant challenges. Consequently, numerous theoretical tools
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A Bayesian optimization approach for data-driven mixed-integer nonlinear programming problems AlChE J. (IF 3.5) Pub Date : 2024-06-04 Javier Morlet-Espinosa, Antonio Flores-Tlacuahuac
The optimization of process systems within the field of Chemical Engineering often confronts uncertainties that can exert significant influences on the performance and dependability of the obtained solutions. This research endeavors to investigate the application of Bayesian optimization in the realm of constrained mixed integer nonlinear problems. A comparative analysis was conducted, exploring different
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Two-step simulation combining large eddy simulation and population balance Monte Carlo for nanoparticle synthesis in flame spray pyrolysis AlChE J. (IF 3.5) Pub Date : 2024-06-04 Song He, Zhijing Su, Cheng Shang, Hao Lu, Zuwei Xu, Haibo Zhao
A two-step simulation approach combining large eddy simulation (LES) for turbulent flame and multidimensional/multivariate population balance Monte Carlo (PBMC) for nanoparticle dynamics is proposed to explore the detailed flame fields and particle dynamics of zirconia nanoparticles in a flame spray pyrolysis (FSP) reactor. The turbulent combustion of gas and spray are simulated by the nonlinear LES-partially
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Magnetic nanoparticle-induced sorbent regeneration for direct air capture AlChE J. (IF 3.5) Pub Date : 2024-06-03 Kai Li, Michael S. Kesler, Michael A. McGuire, Mingkan Zhang, Tolga Aytug, Huixin Jiang, David S. Sholl, Edgar Lara-Curzio, Michael J. Thompson, Yanfei Li, Zack P. Tener, Kashif Nawaz
Direct air capture (DAC) is a promising technology for decarbonization through the removal of CO2 from the atmosphere. In many DAC processes, the regeneration energy used to restore the capture capacity of sorbents accounts for a significant fraction of the energy required by the whole process. Here we report an effective and scalable sorbent regeneration method for liquid DAC solvents based on magnetic
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Efficient separation in n-butyl ether production process from computational thermodynamics to process intensification AlChE J. (IF 3.5) Pub Date : 2024-05-27 Yanli Zhang, Mengjin Zhou, Yangyang Wang, Zhaoyou Zhu, Yinglong Wang, Peizhe Cui, Jianguang Qi, Jingwei Yang, Fang Wang
Biobutanol is a green solvent commonly used as gasoline additive. In this study, it is proposed the separation of azeotropic mixtures of butanol and n-butyl ether (DBE) using ionic liquids (ILs). Suitable anions [AC]− and [H2PO4]− were screened by COSMO-RS, and the effect of carbon chain length on the separation effect was investigated using quantum chemical calculations. It was found that the anion
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Selectively enriching accessible quantum sieving sites in two‐dimensional carbons for D2/H2 kinetic separation AlChE J. (IF 3.5) Pub Date : 2024-06-01 Yong‐Sheng Wang, Tian‐Yi Li, Zhe Zheng, Miao Wang, Meng‐Yao Zhang, Ya‐Qi Ba, Guang‐Ping Hao, An‐Hui Lu
Separation of hydrogen isotopes (D2/H2) attracts wide interest due to its important applications, such as nuclear fusion. Kinetic quantum sieving‐induced separation over tailored nanoporous solids is a promising method; however, the dynamic separation often shows a transient feature, thus a low D2/H2 selectivity even at temperature below 50 K. Herein, we selectively enriched the accessible quantum
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Biobutanol extraction and dehydration with eucalyptus oil yielding linear and cyclic biofuel blends AlChE J. (IF 3.5) Pub Date : 2024-05-27 Jialin Tan, Hao Huang, Hengde Li, Xiaolan Cai, Guangping Zhou, Boxi Zeng, Jinrui He, Xiang Wang, Shaoqu Xie
The biobutanol‐based biofuel fermentation is hindered by the challenge of inadequate fermentation broth concentration and the azeotropic systems of water. The application of eucalyptus oil in diesel fuel makes it a promising extractant for biobutanol extraction and dehydration, thus resulting in product recovery and the development of fuel blend technology. Eucalyptus oil‐derived 1,8‐cineole was applied
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Multicut logic‐based Benders decomposition for discrete‐time scheduling and dynamic optimization of network batch plants AlChE J. (IF 3.5) Pub Date : 2024-05-22 David A. Liñán, Luis A. Ricardez‐Sandoval
This study presents the first application of a logic‐based Benders decomposition (LBBD) technique in the field of simultaneous scheduling and dynamic optimization (SSDO), applied to network batch processes with a discrete‐time scheduling formulation. The proposed algorithm employs neighborhood information of ordered discrete decisions (e.g., batching variables) to generate cuts, rather than relying
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Tailoring the d‐band centers enables NiM alloy to be multifunctional site for tandem reductive amination AlChE J. (IF 3.5) Pub Date : 2024-05-20 Zhexi Gao, Xinxin Zhao, Huifang Wu, Yang Zhao, Haoran Ma, Qian Wang, Dianqing Li, Junting Feng
Integrating multi‐step reactions through tandem catalysis offers potential for efficient chemical engineering processes, but designing an efficient tandem catalyst is challenging. Herein, we report tailoring the d‐band centers of Ni through alloying with a second metal (M = Fe/Co/Cu/Ga), which enables it to be multifunctional site for tandem reductive amination. A linear correlation of d‐band center
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Chaos and mixing in NETmix AlChE J. (IF 3.5) Pub Date : 2024-05-17 Joana Matos, Ricardo J. Santos, Madalena M. Dias, José Carlos B. Lopes
NETmix is a network of mixing chambers interconnected by channels, in which the most efficient mixing occurs under chaotic flow regimes. Chaos is highly influenced by the topology, particularly by the ratio chamber diameter/channel width, D/d. In this work, micromixing in NETmix is characterized through Lagrangian Mixing Simulation (LMS), which enables to establish the relation between the degree of
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Optimization methods for plastics management supply chain design AlChE J. (IF 3.5) Pub Date : 2024-05-16 Shuheng Wang, Christos T. Maravelias
This article introduces three mixed integer programming (MIP) models to address a network design problem for mixed plastic waste (MPW) supply chains. By tracking waste compositions throughout the supply chain, the models optimize the technologies needed to process MPW. The three models adopt different approaches to preserve composition information in the supply chain. We also remark on how to improve
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Application of volume-translated rescaled perturbed-chain statistical associating fluid theory equation of state to pure compounds using an expansive experimental database AlChE J. (IF 3.5) Pub Date : 2024-05-15 Jialin Shi, Changxu Wu, Honglai Liu, Huazhou Li
The performance of the perturbed-chain statistical associating fluid theory-type equations of state (PC-SAFT-type EOSs) is compromised in predicting properties of pure compounds in the critical region. In our previous research, we introduced an improved volume-translated rescaled PC-SAFT EOS (VTR-PC-SAFT EOS) by incorporating a dimensionless distance-function. Such VTR-PC-SAFT EOS is built based on
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Process safety 4.0: Artificial intelligence or intelligence augmentation for safer process operation? AlChE J. (IF 3.5) Pub Date : 2024-05-15 Rajeevan Arunthavanathan, Zaman Sajid, Md. Tanjin Amin, Yuhe Tian, Faisal Khan, Efstratios Pistikopoulos
The growth of artificial intelligence (AI) has allowed industries to automate and improve their efficiency in operations. Especially in process industries, AI helps to develop intelligent models and tools to proactively monitor and predict equipment or system failures, minimize downtime, and optimize maintenance schedules. With the advancements in AI and its ability to perform tasks, there is a growing
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De-carboxylation of cross-linkable triptycene-based polyimides for CO2 separation AlChE J. (IF 3.5) Pub Date : 2024-05-15 Xiaoyu Wang, Fangxu Fan, Yongchao Sun, Jingfa Zhang, Canghai Ma, Gaohong He
Polymer-based membrane technology holds immense promise for CO2 separation. However, it faces persistent challenges, including the high CO2 pressure-induced plasticization and permeability-selectivity trade-offs, which significantly hinder the development of polymeric membranes. To tackle this issue, we synthesized a novel polyimide 6FDA-DAT:DABA(6FDD) containing triptycene and carboxylic groups. Upon