Chemical Engineering Science最新文献

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Screening of transition metals for PFAS adsorption: A comparative DFT investigation

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-14 DOI: 10.1016/j.ces.2025.121363

Mohamed S. Mohamed , Brian P. Chaplin , Ahmed A. Abokifa

Transition metals are promising candidates for catalytic destruction of per- and polyfluoroalkyl substances (PFAS). This study employed density functional theory (DFT) calculations to systematically investigate the adsorption of PFAS, which is a critical step in the catalytic process, onto a group of transition metals, namely Cu, Pd, Pt, and Rh. The investigation considered the influence of different PFAS characteristics, including chain length, functional group (i.e., sulfonic vs. carboxylic), and protonation state (i.e., protonated, anionic, and deprotonated radical) on the adsorption mechanism. Overall, the findings indicated that the adsorption of PFAS on transition metals exhibited thermodynamically favorable energetics, with Rh showing the most favorable adsorption for PFAS. However, the adsorption strength was significantly dependent on the protonation state of PFAS. Cu was the highest electron donor, while Pt was the highest electron acceptor. Results were compared to experimental studies in the literature for qualitative validation.

引用次数: 0

Modelling and experiment for simultaneous biogas upgrading and CO2 capture by an advanced VPSA-SMB process

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-14 DOI: 10.1016/j.ces.2025.121371

Yao Miao, Zhiling Qian, Hongliang Cao, Ying Yang, Ping Li

An advanced multicolumn vacuum pressure swing adsorption process (namely as the VPSA-SMB process) is developed to simultaneously recover high-purity methane and high-purity carbon dioxide from biogas feedstock, using commercial ZSM-5 zeolite as the adsorbent. In this novel process, the tandem multicolumn is adopted at the pressurization, adsorption and displacement steps to improve CH₄/CO₂ separation; one tower filled with high-purity CO₂ will go on the blowdown/purge steps for the regeneration of adsorbents; the cyclic operation is executed automatically with the simulated moving bed mode, shifting the inlet/outlet ports of gas streams one by one tower. In the laboratory, a six-tower VPSA-SMB unit packed with ZSM-5 zeolites was constructed, and the mathematical model appliable to predict the CH₄/CO₂ separation performance of the novel process was built. Through experiments and simulations, it is proved to be technically feasible and highly efficient for biomethane production with a purity >96 % and recovery >99 % while achieving CO₂-purity >99 % from the wide CH₄ content biogas using the novel adsorption process. Additionally, the selection of feed gas and replacement gas flow rates to improve CH₄/CO₂ separation, as well as the choice of switching time for the inlet and outlet ports of gases were discussed.

{"title":"Modelling and experiment for simultaneous biogas upgrading and CO2 capture by an advanced VPSA-SMB process","authors":"Yao Miao, Zhiling Qian, Hongliang Cao, Ying Yang, Ping Li","doi":"10.1016/j.ces.2025.121371","DOIUrl":"10.1016/j.ces.2025.121371","url":null,"abstract":"<div><div>An advanced multicolumn vacuum pressure swing adsorption process (namely as the VPSA-SMB process) is developed to simultaneously recover high-purity methane and high-purity carbon dioxide from biogas feedstock, using commercial ZSM-5 zeolite as the adsorbent. In this novel process, the tandem multicolumn is adopted at the pressurization, adsorption and displacement steps to improve CH<sub>4</sub>/CO<sub>2</sub> separation; one tower filled with high-purity CO<sub>2</sub> will go on the blowdown/purge steps for the regeneration of adsorbents; the cyclic operation is executed automatically with the simulated moving bed mode, shifting the inlet/outlet ports of gas streams one by one tower. In the laboratory, a six-tower VPSA-SMB unit packed with ZSM-5 zeolites was constructed, and the mathematical model appliable to predict the CH<sub>4</sub>/CO<sub>2</sub> separation performance of the novel process was built. Through experiments and simulations, it is proved to be technically feasible and highly efficient for biomethane production with a purity >96 % and recovery >99 % while achieving CO<sub>2</sub>-purity >99 % from the wide CH<sub>4</sub> content biogas using the novel adsorption process. Additionally, the selection of feed gas and replacement gas flow rates to improve CH<sub>4</sub>/CO<sub>2</sub> separation, as well as the choice of switching time for the inlet and outlet ports of gases were discussed.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"307 ","pages":"Article 121371"},"PeriodicalIF":4.1,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of n-butylcyanoacetate by ultrasonic waves. Kinetic comparison with thermal conditions

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-14 DOI: 10.1016/j.ces.2025.121372

Yuliet Paez-Amieva , Katia Borrego-Morales , Rubén Álvarez-Brito , Alen Nils Baeza-Fonte

Fisher’s esterification has been one of the most studied reactions in organic chemistry for esters production. This type of reaction commonly has the disadvantage of being very slow, thus, several alternative methods to accelerate them have been studied. In this work, the reaction between cyanoacetic acid and n-butanol catalyzed with p-toluensulfonic acid has been the objective. The effects of the reactants and the temperature on the reaction rate were studied under different thermal conditions. In addition, the effect of ultrasonic waves on the reaction was also considered. Compared to conventional heating method, the latter favored the reaction rate, being constant up to a certain temperature, after which the cavitation phenomenon does not occur, and the reaction slows down. Finally, using this methodology, no other products or collateral reactions were detected, meaning that the application of ultrasonic waves can be effective in increasing the industrial production of n-butylcyanoacetate.

引用次数: 0

High-throughput electro-microfluidic phase separator

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-13 DOI: 10.1016/j.ces.2025.121369

Wensheng Wang , Mingxin Li , Tingliang Xie , Cong Xu

Immiscible two-phase droplet flow in microchannels serves as a widely utilized platform for various applications, including solvent extraction, material synthesis, and chemical reactions. However, achieving rapid phase separation at high throughput remains a challenge. This study presents an electro-microfluidic phase separator that integrates an insulated alternating current electric field with a flat microchannel to facilitate droplet coalescence and phase separation. Two primary mechanisms of phase separation are identified: droplet-to-droplet coalescence and droplet-to-layer coalescence. The YOLOv5 deep learning algorithm is employed to identify droplets and evaluate their sizes. A robust phase separator has been developed, demonstrating the capability to achieve rapid phase separation with a throughput of up to 200 mL/min. Furthermore, the study examines the effects of electrolyte concentration, phase ratio, flow rate, and the voltage and frequency of the electric field on phase separation. The synergistic effect of the design in enhancing phase separation at high throughput is confirmed.

引用次数: 0

Understanding interfacial dynamics during freezing and melting of deposited and sessile water droplets

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-13 DOI: 10.1016/j.ces.2025.121368

Prashant Kumar, Sudhakar Subudhi, Arup Kumar Das

We present an in-depth analysis of sequential ice formation and melt dynamics of both impact deposited and sessile drop. Phenomena like contact line arrest during freezing, ice tip singularity, surface and bulk melting in the deposited drop are shown through careful observations of the free surface and interface. Furthermore, for melting phenomenon surface and bulk melting is observed for deposited droplet and only bulk melting for sessile droplets. For the deposited droplet freezing, the surface temperature has been varied from −10 °C to −60 °C and Weber number has been varied from 2.4 to 18 to get their effect on ice contact angle and contact diameter. Differences in interfacial features during solidification-melting of deposited and sessile drops are also evaluated. Moreover, freezing and melting phenomenon of sessile drop on inclined surfaces showed that for inclined surface angle change from 0° to 75°, the tip asymmetry changes from 0° to 15°.

引用次数: 0

Lattice-Confined single cobalt atom in ZrO2 for propane non-oxidative dehydrogenation

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-12 DOI: 10.1016/j.ces.2025.121349

Bohan Feng , Yicong Bao , Yuechang Wei , Dong Li , Jing Xiong , Zhen Zhao , Yunpeng Liu , Weiyu Song , Chunming Xu , Jian Liu

The single atom sites have been identified as the optimal structure for structure-insensitive alkane dehydrogenation reaction. However, single atoms with high surface energy suffer from sintering deactivation due to high-temperature conditions. Herein, we report the single cobalt (Co) atoms confined by the ZrO₂ lattice for the propane non-oxidative dehydrogenation (PDH) reaction. Compared with surface Co species, the lattice-confined effect of ZrO₂ basement prevents the structural transformation of single Co atoms and enriches the active site of Co-O-Zr. The Co single-atom catalyst shows remarkable activity (1.58 mmol g^-1h⁻¹) and achieves significantly more substantial regeneration stability than the catalysts with surface CoO_x species. The research on lattice-confined Co-ZrO₂ catalysts provides a novel cognition for the lattice-confined effect and gives opportunities for the application of thermodynamically stable single-atom catalysts in the future.

{"title":"Lattice-Confined single cobalt atom in ZrO2 for propane non-oxidative dehydrogenation","authors":"Bohan Feng , Yicong Bao , Yuechang Wei , Dong Li , Jing Xiong , Zhen Zhao , Yunpeng Liu , Weiyu Song , Chunming Xu , Jian Liu","doi":"10.1016/j.ces.2025.121349","DOIUrl":"10.1016/j.ces.2025.121349","url":null,"abstract":"<div><div>The single atom sites have been identified as the optimal structure for structure-insensitive alkane dehydrogenation reaction. However, single atoms with high surface energy suffer from sintering deactivation due to high-temperature conditions. Herein, we report the single cobalt (Co) atoms confined by the ZrO<sub>2</sub> lattice for the propane non-oxidative dehydrogenation (PDH) reaction. Compared with surface Co species, the lattice-confined effect of ZrO<sub>2</sub> basement prevents the structural transformation of single Co atoms and enriches the active site of Co-O-Zr. The Co single-atom catalyst shows remarkable activity (1.58 mmol g<sup>-1</sup>h<sup>−1</sup>) and achieves significantly more substantial regeneration stability than the catalysts with surface CoO<sub>x</sub> species. The research on lattice-confined Co-ZrO<sub>2</sub> catalysts provides a novel cognition for the lattice-confined effect and gives opportunities for the application of thermodynamically stable single-atom catalysts in the future.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"307 ","pages":"Article 121349"},"PeriodicalIF":4.1,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143401382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hybrid modeling of methanol to olefin fluidized bed reactor corrected by artificial neural network

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-12 DOI: 10.1016/j.ces.2025.121323

Chengyu Wang , Wei Wang , Yanji Sun , Yanqiu Pan , Chuanzhi Jia

Hybrid modeling of fluidized bed reactor (FBR) remains as a challenging issue. A novel hybrid model was developed for the real-time optimization and control of FBR in the methanol to olefin (MTO) process. Specifically, a pseudo-homogeneous moving bed reactor (PHMBR) model was proposed as an approximation of the FBR, and then a correction model based on the artificial neural network (ANN) was adopted to compensate errors. A data expansion method based on the bootstrap algorithm was used to supplement insufficient training data for the ANN. Two hybrid models with deviation correction and factor correction were compared in order to attain the better predictive performance. The results showed that the hybrid model of MTO-FBR with factor correction could predict FBR outlet parameters with solution time below 0.03 s, RMSE below 2.85, and MRE below 7.63 %. The proposed modeling approach is expected to provide a new strategy for other reaction processes.

引用次数: 0

Enhanced removal of cationic dyes using copper-based MOF-graphene oxide composite: Synthesis, characterization and performance evaluation

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-12 DOI: 10.1016/j.ces.2025.121362

Maryam Naseer , Sadia Nazir , Abida Kausar , Muhammad Abid Rashid , Muhammad Usman , Rehana Naseer , Jibran Iqbal

HKUST-1, graphene oxide (GO), and their composite (HKUST-1/GO) were synthesized and characterized via FTIR, XRD, SEM, BET, and TGA. The composite was evaluated for the adsorption of Astrazon Pink FG, Cationic Red 3R, and Basic Yellow 28 dyes. Batch adsorption experiments were conducted to optimize key parameters, with maximum removal observed under the following conditions: AP FG (pH 9, contact time 80 min, 30 °C), CR 3R (pH 11, contact time 80 min, 30 °C), and BY 28 (pH 10, contact time 20 min, 30 °C). The HKUST-1/GO composite exhibited high removal efficiencies of 82.35 % (AP FG), 78.73 % (CR 3R), and 75.89 % (BY 28), with corresponding maximum adsorption capacities of 7.445 mg/g, 6.42 mg/g, and 5.58 mg/g, respectively. The adsorption followed a pseudo-second-order model and well described by Freundlich, Langmuir, Halsey, and Temkin isotherms models. Thermodynamic parameters confirmed spontaneous, exothermic dyes adsorption onto HKUST-1/GO, effectively treating industrial effluent.

{"title":"Enhanced removal of cationic dyes using copper-based MOF-graphene oxide composite: Synthesis, characterization and performance evaluation","authors":"Maryam Naseer , Sadia Nazir , Abida Kausar , Muhammad Abid Rashid , Muhammad Usman , Rehana Naseer , Jibran Iqbal","doi":"10.1016/j.ces.2025.121362","DOIUrl":"10.1016/j.ces.2025.121362","url":null,"abstract":"<div><div>HKUST-1, graphene oxide (GO), and their composite (HKUST-1/GO) were synthesized and characterized via FTIR, XRD, SEM, BET, and TGA. The composite was evaluated for the adsorption of Astrazon Pink FG, Cationic Red 3R, and Basic Yellow 28 dyes. Batch adsorption experiments were conducted to optimize key parameters, with maximum removal observed under the following conditions: AP FG (pH 9, contact time 80 min, 30 °C), CR 3R (pH 11, contact time 80 min, 30 °C), and BY 28 (pH 10, contact time 20 min, 30 °C). The HKUST-1/GO composite exhibited high removal efficiencies of 82.35 % (AP FG), 78.73 % (CR 3R), and 75.89 % (BY 28)<strong>,</strong> with corresponding maximum adsorption capacities of 7.445 mg/g, 6.42 mg/g, and 5.58 mg/g, respectively. The adsorption followed a pseudo-second-order model and well described by Freundlich, Langmuir, Halsey, and Temkin isotherms models. Thermodynamic parameters confirmed spontaneous, exothermic dyes adsorption onto HKUST-1/GO, effectively treating industrial effluent.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"307 ","pages":"Article 121362"},"PeriodicalIF":4.1,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143393312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Two-phase flow Investigation in a centrifugal rotor through particle image velocimetry

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-12 DOI: 10.1016/j.ces.2025.121360

E.M. Ofuchi , H. Stel , E. Mancilla , R.E.M. Morales

This work uses Particle Image Velocimetry (PIV) to calculate the liquid flow field in a radial centrifugal rotor operating with single and two-phase air–water flows. Different liquid and gas flow rates, as well as different rotating speeds, were tested. Results have shown that the liquid velocity presented slight changes, whereas the turbulent kinetic energy and the turbulent shear stress increased for a small gas volume fraction. However, increasing the mean bubble diameter at the intake has reduced the turbulent kinetic energy. This effect could be due to the energy absorption on the surface of the bubbles. Moreover, the turbulent has increased by increasing the liquid flow rate while keeping the gas flow rate fixed. The findings from this work shed light on the gas-phase effect over the liquid flow field, especially on bubble-induced turbulence. Furthermore, the results presented herein can be useful for numerical modeling validation and for improving models such as turbulence enhancement or suppression caused by bubbles.

引用次数: 0

Selective recovery of neodymium from NdFeB wastes by chlorinated roasting and citric acid leaching

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2025-02-11 DOI: 10.1016/j.ces.2025.121351

Yida Li , Liping Dong , Bo Li , Yun Li , Pei Shi , Hao Yang , Nianke Zheng , Zhongqi Ren , Zhiyong Zhou

In this research, the rare earth elements in NdFeB wastes were recovered by combining chlorinated roasting and citric acid leaching. The NdFeB waste was first leached, and the maximum leaching efficiency of Nd reached up to 65.46 % under the conditions with citric acid concentration of 1.0 mol/L, leaching temperature of 90 °C, leaching time of 5 h, and liquid–solid ratio of 50/1 (ml/g). After that the waste was subjected to chlorinated roasting. Ammonium chloride was used as the chlorination reagent with the addition of ammonium chloride at a mass ratio of 3:1, the roasting temperature of 400 °C, and the roasting time of 2 h. The leaching efficiency of Nd after chlorinated roasting was increased to 94.2 % by using citric acid leaching. Nd was finally recovered by oxalic acid precipitation, and the obtained rare earth oxalate was roasted to obtain a rare earth oxide product with a purity of 93.51 %.

引用次数: 0

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