Pub Date : 2026-05-15Epub Date: 2026-02-04DOI: 10.1016/j.ces.2026.123513
Shenggao Gong , Chaoqun Yao , Ningning Gao
The time-consuming population balance model (PBM) simulation is a powerful tool for investigating size distribution behavior of fluid particles in gas-/liquid–liquid dispersion systems. Based on the complex and time-consuming mechanism model validated by single- or swarm-fluid-particle breakage experiments under various operating conditions, an artificial neural network-based (ANN-based) breakage frequency model required for PBM was proposed. Qualitatively, ANN-based model results showed an excellent agreement with the evolution relationship between breakage frequencies and fluid particle size (or dissipation rate) measured by experiments. Quantitatively, the maximum relative deviation between ANN-based model results and experimental data (or mechanism model results) is only about 10%. Most importantly, compared to the complex breakage model, PBM coupled with ANN-based model achieved a computational cost reduction of over two orders of magnitude with a relative error cost of no more than 8%, which provides a possible route to improve the PBM simulation efficiency.
{"title":"An ANN-based fluid particle breakage model for accelerating PBM simulation","authors":"Shenggao Gong , Chaoqun Yao , Ningning Gao","doi":"10.1016/j.ces.2026.123513","DOIUrl":"10.1016/j.ces.2026.123513","url":null,"abstract":"<div><div>The time-consuming population balance model (PBM) simulation is a powerful tool for investigating size distribution behavior of fluid particles in gas-/liquid–liquid dispersion systems. Based on the complex and time-consuming mechanism model validated by single- or swarm-fluid-particle breakage experiments under various operating conditions, an artificial neural network-based (ANN-based) breakage frequency model required for PBM was proposed. Qualitatively, ANN-based model results showed an excellent agreement with the evolution relationship between breakage frequencies and fluid particle size (or dissipation rate) measured by experiments. Quantitatively, the maximum relative deviation between ANN-based model results and experimental data (or mechanism model results) is only about 10%. Most importantly, compared to the complex breakage model, PBM coupled with ANN-based model achieved a computational cost reduction of over two orders of magnitude with a relative error cost of no more than 8%, which provides a possible route to improve the PBM simulation efficiency.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123513"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135365","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}
Pub Date : 2026-05-15Epub Date: 2026-02-07DOI: 10.1016/j.ces.2026.123544
Sofia P. Brandão , Isabel S. Fernandes , Yaidelin A. Manrique , Madalena M. Dias , Ricardo J. Santos , Margarida S.C.A. Brito , José C.B. Lopes
This work presents an enhanced oscillatory NETmix (O-NETmix) system, highlighting how coupling the NETmix geometry with oscillatory flow technology can further improve mixing performance. While O-NETmix has previously been studied under batch operation, this study focuses on its continuous operation, demonstrating the potential for more efficient and effective mixing. Enhancing mixing through oscillatory flow is a key factor for increasing process performance and productivity. An oscillatory flow was superimposed over the net flow in the NETmix reactor to achieve chaotic mixing at Reynolds numbers below the critical value. CFD simulations were conducted to examine the effect of phase displacement, amplitude, frequency, and velocity of the inlet streams on mixing. Numerical results were validated through tracer experiments. Results show that an out-of-phase strategy and higher oscillation amplitudes enhance mixing performance along the reactor. This behaviour revealed a lateral mixing mechanism distinct from the longitudinal mixing previously observed in batch operation. A specific frequency range was identified over which effective mixing occurs, while frequencies outside this range lead to diminished flow dynamics or species segregation. Overall, applying an oscillatory external stimulus is a promising solution to the onset of mixing in the continuous operation of O-NETmix at low net Reynolds numbers.
{"title":"Continuous oscillatory NETmix reactor: A new operating mode of an oscillatory static mixer for continuous operation","authors":"Sofia P. Brandão , Isabel S. Fernandes , Yaidelin A. Manrique , Madalena M. Dias , Ricardo J. Santos , Margarida S.C.A. Brito , José C.B. Lopes","doi":"10.1016/j.ces.2026.123544","DOIUrl":"10.1016/j.ces.2026.123544","url":null,"abstract":"<div><div>This work presents an enhanced oscillatory NETmix (O-NETmix) system, highlighting how coupling the NETmix geometry with oscillatory flow technology can further improve mixing performance. While O-NETmix has previously been studied under batch operation, this study focuses on its continuous operation, demonstrating the potential for more efficient and effective mixing. Enhancing mixing through oscillatory flow is a key factor for increasing process performance and productivity. An oscillatory flow was superimposed over the net flow in the NETmix reactor to achieve chaotic mixing at Reynolds numbers below the critical value. CFD simulations were conducted to examine the effect of phase displacement, amplitude, frequency, and velocity of the inlet streams on mixing. Numerical results were validated through tracer experiments. Results show that an out-of-phase strategy and higher oscillation amplitudes enhance mixing performance along the reactor. This behaviour revealed a lateral mixing mechanism distinct from the longitudinal mixing previously observed in batch operation. A specific frequency range was identified over which effective mixing occurs, while frequencies outside this range lead to diminished flow dynamics or species segregation. Overall, applying an oscillatory external stimulus is a promising solution to the onset of mixing in the continuous operation of O-NETmix at low net Reynolds numbers.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123544"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135436","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}
Pub Date : 2026-05-15Epub Date: 2026-01-23DOI: 10.1016/j.ces.2026.123432
Georgios Gkogkos , Yu Wang , Helen C. Hailes , Gary J. Lye , Asterios Gavriilidis
This work presents the development of a miniaturised Taylor-vortex reactor (mTVR), with volume 2 ml and a sub-mm distance between the rotor and the stator, designed to be easily and cost-effectively manufactured and implemented in enzymatic process development. The rotor contains radial ribs in order to reduce backmixing. A CFD model was used to qualitatively predict hydrodynamic transitions taking place in the annular rib gap, while varying the rotor speed and the volumetric flowrate. A physical prototype was manufactured using 3D printed parts. Macromixing in the 3D printed device was assessed experimentally by residence time distribution (RTD) studies. The mTVR RTD was equivalent to 4–13 CSTRs in series over a wide range of operational conditions, including at low flowrates (space time of > 30 min) where backmixing is often hard to suppress. The effect of operating parameters on experimental RTD curves was correlated with the corresponding simulations. Specifically, the formation of secondary Taylor vortices (in the rib gaps) was shown to affect backmixing. The mTVR was used to produce meta-tyramine via the biocatalytic transformation of meta-tyrosine using tyrosine decarboxylase from Enterococcus faecalis (EfTyrDC). Various operating conditions were investigated using only 0.6 ml of enzyme solution per experimental run. Overall, this work demonstrates the suitability of the mTVR for evaluating the performance of continuous bioconversions using minimal quantities of enzyme and substrate.
{"title":"A miniaturised ribbed-rotor Taylor-vortex reactor for low-cost continuous flow enzymatic process development: design, manufacturing, CFD modelling and application in L-m-tyrosine decarboxylation","authors":"Georgios Gkogkos , Yu Wang , Helen C. Hailes , Gary J. Lye , Asterios Gavriilidis","doi":"10.1016/j.ces.2026.123432","DOIUrl":"10.1016/j.ces.2026.123432","url":null,"abstract":"<div><div>This work presents the development of a miniaturised Taylor-vortex reactor (mTVR), with volume 2 ml and a sub-mm distance between the rotor and the stator, designed to be easily and cost-effectively manufactured and implemented in enzymatic process development. The rotor contains radial ribs in order to reduce backmixing. A CFD model was used to qualitatively predict hydrodynamic transitions taking place in the annular rib gap, while varying the rotor speed and the volumetric flowrate. A physical prototype was manufactured using 3D printed parts. Macromixing in the 3D printed device was assessed experimentally by residence time distribution (RTD) studies. The mTVR RTD was equivalent to 4–13 CSTRs in series over a wide range of operational conditions, including at low flowrates (space time of > 30 min) where backmixing is often hard to suppress. The effect of operating parameters on experimental RTD curves was correlated with the corresponding simulations. Specifically, the formation of secondary Taylor vortices (in the rib gaps) was shown to affect backmixing. The mTVR was used to produce <em>meta</em>-tyramine via the biocatalytic transformation of <em>meta</em>-tyrosine using tyrosine decarboxylase from <em>Enterococcus faecalis</em> (EfTyrDC). Various operating conditions were investigated using only 0.6 ml of enzyme solution per experimental run. Overall, this work demonstrates the suitability of the mTVR for evaluating the performance of continuous bioconversions using minimal quantities of enzyme and substrate.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123432"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146043132","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}
Pub Date : 2026-05-15Epub Date: 2026-02-10DOI: 10.1016/j.ces.2026.123560
Shilin Zhao , Xinlin Wang , Yuxin Qian , Haitao Hu , Zhiqiang Sun
The efficient removal of elemental mercury Hg0 from coal-fired flue gas remains a critical challenge in air pollution control. In this work, a sulfur-resistant adsorbent was developed by introducing CuS into Mn3Fe2Ox through mechanochemical method. Experimental evaluation, material characterization, and density functional theory calculations were combined to elucidate the inhibitory effect of SO2 on Mn3Fe2Ox and the enhanced sulfur resistance of CuS-modified Mn3Fe2Ox (CuS/Mn3Fe2Ox). Oxygen vacancies (Ov) are identified as the primary active sites in Hg0 removal process for Mn3Fe2Ox. The presence of SO2 competes for Ov, and weakens the role of lattice oxygen (Ol) in Hg0 adsorption, which facilitates HgSO4 formation via interactions among SO2, Hg2+, and active oxygen (Ol and adsorbed oxygen (Oα)). Consequently, the Hg0 removal efficiency of Mn3Fe2Ox decreases from 97.3% without SO2 to 88.3% with SO2, where Hg0 oxidation escape remains dominant. The CuS modification induces lattice distortion and increases Ov density, while Cu serves as sacrificial sites against SO2 and S incorporation improves Hg0 affinity. Therefore, (0.5–2) CuS/Mn3Fe2Ox achieves over 96% Hg0 removal efficiency under 1000 ppm SO2, predominantly by adsorption at an optimized composition. These findings provide mechanistic insights and technical guidance for designing metal oxide-based adsorbents with high Hg0 removal efficiency and strong sulfur resistance.
{"title":"Mechanochemical CuS-Modified Mn3Fe2Ox for mercury removal and sulfur resistance","authors":"Shilin Zhao , Xinlin Wang , Yuxin Qian , Haitao Hu , Zhiqiang Sun","doi":"10.1016/j.ces.2026.123560","DOIUrl":"10.1016/j.ces.2026.123560","url":null,"abstract":"<div><div>The efficient removal of elemental mercury Hg<sup>0</sup> from coal-fired flue gas remains a critical challenge in air pollution control. In this work, a sulfur-resistant adsorbent was developed by introducing CuS into Mn<sub>3</sub>Fe<sub>2</sub>Ox through mechanochemical method. Experimental evaluation, material characterization, and density functional theory calculations were combined to elucidate the inhibitory effect of SO<sub>2</sub> on Mn<sub>3</sub>Fe<sub>2</sub>O<sub>x</sub> and the enhanced sulfur resistance of CuS-modified Mn<sub>3</sub>Fe<sub>2</sub>O<sub>x</sub> (CuS/Mn<sub>3</sub>Fe<sub>2</sub>O<sub>x</sub>). Oxygen vacancies (O<sub>v</sub>) are identified as the primary active sites in Hg<sup>0</sup> removal process for Mn<sub>3</sub>Fe<sub>2</sub>O<sub>x</sub>. The presence of SO<sub>2</sub> competes for O<sub>v</sub>, and weakens the role of lattice oxygen (O<sub>l</sub>) in Hg<sup>0</sup> adsorption, which facilitates HgSO<sub>4</sub> formation via interactions among SO<sub>2</sub>, Hg<sup>2+</sup>, and active oxygen (O<sub>l</sub> and adsorbed oxygen (O<sub>α</sub>)). Consequently, the Hg<sup>0</sup> removal efficiency of Mn<sub>3</sub>Fe<sub>2</sub>O<sub>x</sub> decreases from 97.3% without SO<sub>2</sub> to 88.3% with SO<sub>2</sub>, where Hg<sup>0</sup> oxidation escape remains dominant. The CuS modification induces lattice distortion and increases O<sub>v</sub> density, while Cu serves as sacrificial sites against SO<sub>2</sub> and S incorporation improves Hg<sup>0</sup> affinity. Therefore, (0.5–2) CuS/Mn<sub>3</sub>Fe<sub>2</sub>O<sub>x</sub> achieves over 96% Hg<sup>0</sup> removal efficiency under 1000 ppm SO<sub>2</sub>, predominantly by adsorption at an optimized composition. These findings provide mechanistic insights and technical guidance for designing metal oxide-based adsorbents with high Hg<sup>0</sup> removal efficiency and strong sulfur resistance.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123560"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146153170","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}
Pub Date : 2026-05-15Epub Date: 2026-02-07DOI: 10.1016/j.ces.2026.123543
Hongshi Yu, Shiliang Yang, Hua Wang
The Multi-stage Coaxial Swirl Immersed Top-Blowing Lance (MSCSI-TBL) is the key equipment in Top Submerged Lance (TSL) technology. In the current work, a numerical model based on the Reynolds-average equations was developed to simulate the characteristics of Coaxial Swirling Jet (CSJ) induced by MSCSI-TBL, and the key findings are as follows. (i) Mechanism of CSJ induced by MSCSI-TBL: The flow undergoes expansion within both the swirling and mixing zones, converting pressure energy into kinetic energy, as evidenced by increasing axial velocity and decreasing pressure, density, and temperature. In the mixing zone, the high-velocity region migrates inward due to centrifugal force and the entrainment effect of the high-speed outer jet. (ii) Lance Design Insights: A novel criterion based on the blade set angle and the mass-averaged swirl angle is proposed to evaluate the swirling completeness. Given the fundamental difference between confined jets in liquid pools and free jets, key parameters like mixing zone length must be designed based on a gas–liquid system. Consequently, increasing the final-stage blade height and number offers limited swirling enhancement but significantly reduces swirl efficiency. (iii) Performance Characterization of CSJ: axial total pressure and moment of momentum quantify jet impact and shear ability; a modified swirl number addresses circumferential nonuniformity; and total pressure loss with swirl efficiency characterize energy dissipation and flow quality. Crucially, the moment of momentum reveals a near-constant tangential stirring capacity in the mixing zone, offering deeper insights into the limitations of relying solely on the swirl number. The findings of current work offer valuable insights into the design and optimization of MSCSI-TBL in industrial applications.
{"title":"CFD-enhanced co-design framework of industrial-scale multi-stage coaxial swirling lance","authors":"Hongshi Yu, Shiliang Yang, Hua Wang","doi":"10.1016/j.ces.2026.123543","DOIUrl":"10.1016/j.ces.2026.123543","url":null,"abstract":"<div><div>The Multi-stage Coaxial Swirl Immersed Top-Blowing Lance (MSCSI-TBL) is the key equipment in Top Submerged Lance (TSL) technology. In the current work, a numerical model based on the Reynolds-average equations was developed to simulate the characteristics of Coaxial Swirling Jet (CSJ) induced by MSCSI-TBL, and the key findings are as follows. <strong>(i) Mechanism of CSJ induced by MSCSI-TBL:</strong> The flow undergoes expansion within both the swirling and mixing zones, converting pressure energy into kinetic energy, as evidenced by increasing axial velocity and decreasing pressure, density, and temperature. In the mixing zone, the high-velocity region migrates inward due to centrifugal force and the entrainment effect of the high-speed outer jet. <strong>(ii) Lance Design Insights:</strong> A novel criterion based on the blade set angle and the mass-averaged swirl angle is proposed to evaluate the swirling completeness. Given the fundamental difference between confined jets in liquid pools and free jets, key parameters like mixing zone length must be designed based on a gas–liquid system. Consequently, increasing the final-stage blade height and number offers limited swirling enhancement but significantly reduces swirl efficiency. <strong>(iii) Performance Characterization of CSJ:</strong> axial total pressure and moment of momentum quantify jet impact and shear ability; a modified swirl number addresses circumferential nonuniformity; and total pressure loss with swirl efficiency characterize energy dissipation and flow quality. Crucially, the moment of momentum reveals a near-constant tangential stirring capacity in the mixing zone, offering deeper insights into the limitations of relying solely on the swirl number. The findings of current work offer valuable insights into the design and optimization of MSCSI-TBL in industrial applications.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123543"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172463","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}
Pub Date : 2026-05-15Epub Date: 2026-01-29DOI: 10.1016/j.ces.2026.123477
Panxing Kang, Dan Xu, Yansong Shen
The dense non-spherical particle-gas reacting flow has been practised in many industry sectors; and its reactive computational fluid dynamics - discreate element method (rCFD-DEM) has been a longstanding challenge. In this study, our previously proposed smooth coarse-grained (CG) rCFD-DEM model has been fully extended from spherical to non-spherical for modelling dense non-spherical particle-gas reacting flow systems through proposing a novel non-spherical particle conduction model and incorporating the cutting-edge superquadric particle (SQP) method. The model is comprehensively verified and validated by comparing the simulated results with the data from the experimental measurements. The model effectiveness is verified, proving that the proposed smooth CG-SQP-rCFD-DEM with a coarse-grained ratio of 2 not only shows the accurate numerical simulation results but also significantly reduces the computational costs by 93.58% under the given conditions. Then, the model has been applied to clarify how char particle shape impact on the in-reactor flow-thermal-reactive performances in a dense bi-dispersed non-spherical particle-gas bubbling fluidised bed (BFB) char combustor. Results indicate that the heat of reaction and radiation dominate the heat transfer process in the BFB char combustor, and non-spherical char particles with a lower sphericity tend to present a higher thermal and reactive performance. This work provides a cost-effective tool for understanding and optimising the dense non-spherical particle-gas reacting flow systems.
{"title":"rCFD-DEM modelling of the bi-dispersed dense particle-gas reacting flow in a bubbling fluidised bed: from spherical to non-spherical","authors":"Panxing Kang, Dan Xu, Yansong Shen","doi":"10.1016/j.ces.2026.123477","DOIUrl":"10.1016/j.ces.2026.123477","url":null,"abstract":"<div><div>The dense non-spherical particle-gas reacting flow has been practised in many industry sectors; and its reactive computational fluid dynamics - discreate element method (rCFD-DEM) has been a longstanding challenge. In this study, our previously proposed smooth coarse-grained (CG) rCFD-DEM model has been fully extended from spherical to non-spherical for modelling dense non-spherical particle-gas reacting flow systems through proposing a novel non-spherical particle conduction model and incorporating the cutting-edge superquadric particle (SQP) method. The model is comprehensively verified and validated by comparing the simulated results with the data from the experimental measurements. The model effectiveness is verified, proving that the proposed smooth CG-SQP-rCFD-DEM with a coarse-grained ratio of 2 not only shows the accurate numerical simulation results but also significantly reduces the computational costs by 93.58% under the given conditions. Then, the model has been applied to clarify how char particle shape impact on the in-reactor flow-thermal-reactive performances in a dense bi-dispersed non-spherical particle-gas bubbling fluidised bed (BFB) char combustor. Results indicate that the heat of reaction and radiation dominate the heat transfer process in the BFB char combustor, and non-spherical char particles with a lower sphericity tend to present a higher thermal and reactive performance. This work provides a cost-effective tool for understanding and optimising the dense non-spherical particle-gas reacting flow systems.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123477"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146072818","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}
Pub Date : 2026-05-15Epub Date: 2026-02-03DOI: 10.1016/j.ces.2026.123506
Xiaoge Lu , Zhuangzhuang Zhang , Xiang Liu , Yaxin Jing , Yurong Yin , Xinyu Qi , Liping He , Chengyi Dai , Xiaoxun Ma
Lowering reaction temperature and improving catalyst stability are two major technical challenges that restrict the industrial application of the dry reforming of methane (DRM). Here, we synthesized an inverse-structured magnetic core–shell catalyst (NiCo@NiCoOx@C) and applied it to DRM reaction driven by a magnetic induction heating (MIH) system. At a bed temperature of 550 °C, Ni1Co1@NiCoOx@C achieved nearly 90% conversion of CH4 and CO2. Compared with conventional resistive heating (RH), it reduced the required bed temperature by 250 °C and increased stability by a factor of 2.2. In the MIH system, DRM reaction proceeds via a dual pathway, mediated by HCOO* and CHxO*. Owing to the skin effect, the alternating magnetic field (AMF) promotes electron transfer at the metal-oxide (NiCo/NiCoOx) interface, modulates interfacial electron distribution to enhance CO2 adsorption and activation at oxygen vacancies while suppressing CO adsorption, and simultaneously facilitates hydrogen spillover and lattice oxygen cycling, significantly accelerating reaction kinetics and improving catalyst stability. This work provides new insights and strategies for efficiently driving DRM at low temperatures, which is of great significance for advancing the industrial application of DRM.
{"title":"Alternating magnetic field-driven electron transfer at metal-oxide interfaces enables synergistic dual-pathway catalysis for dry reforming of methane","authors":"Xiaoge Lu , Zhuangzhuang Zhang , Xiang Liu , Yaxin Jing , Yurong Yin , Xinyu Qi , Liping He , Chengyi Dai , Xiaoxun Ma","doi":"10.1016/j.ces.2026.123506","DOIUrl":"10.1016/j.ces.2026.123506","url":null,"abstract":"<div><div>Lowering reaction temperature and improving catalyst stability are two major technical challenges that restrict the industrial application of the dry reforming of methane (DRM). Here, we synthesized an inverse-structured magnetic core–shell catalyst (NiCo@NiCoO<sub>x</sub>@C) and applied it to DRM reaction driven by a magnetic induction heating (MIH) system. At a bed temperature of 550 °C, Ni<sub>1</sub>Co<sub>1</sub>@NiCoO<sub>x</sub>@C achieved nearly 90% conversion of CH<sub>4</sub> and CO<sub>2</sub>. Compared with conventional resistive heating (RH), it reduced the required bed temperature by 250 °C and increased stability by a factor of 2.2. In the MIH system, DRM reaction proceeds via a dual pathway, mediated by HCOO* and CH<sub>x</sub>O*. Owing to the skin effect, the alternating magnetic field (AMF) promotes electron transfer at the metal-oxide (NiCo/NiCoO<sub>x</sub>) interface, modulates interfacial electron distribution to enhance CO<sub>2</sub> adsorption and activation at oxygen vacancies while suppressing CO adsorption, and simultaneously facilitates hydrogen spillover and lattice oxygen cycling, significantly accelerating reaction kinetics and improving catalyst stability. This work provides new insights and strategies for efficiently driving DRM at low temperatures, which is of great significance for advancing the industrial application of DRM.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123506"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146110874","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}
The present study aims to establish a simple and rapid microwave-assisted sol–gel route for the synthesis of uniform and well-defined magnesium (Mg) and tungsten (W) co-doped TiO2 Nano catalysts with enhanced visible-light activity. Mg doping narrows the band gap, while W doping promotes electron trapping and suppresses charge recombination, resulting in synergistically improved photocatalytic and electrochemical performance within a single, structurally stable material. Structural assessments, including Powder X-ray Diffraction (confirming the anatase phase), Transmission Electron Microscopy (revealing a particle size of 5.10 nm), Brunauer-Emmett-Teller surface area analysis (166.4 m2/g), and Scanning Electron Microscopy (examining the Spherical morphology), were conducted. The catalysts were further evaluated for optical characteristics: UV–vis diffuse reflectance spectrum (indicating an energy gap of 2.48 eV), EDAX verified elemental incorporation, and electrochemical analyses (EIS) PL, XPS, VB-XPS confirmed efficient charge transfer and dopant integration. Substitutional doping of dopants into the TiO2 lattice was confirmed through X-ray photoelectron spectroscopy and Fourier Transform Infra-Red analysis. The thermal behaviour and stability were evaluated by TGA/DTA and DTG analyses, confirming that the compound is thermally stable up to 800 °C. Under visible light, MWT3M3 showed remarkable photocatalytic activity, degrading 97 % of Amido Black 10B and 98 % of Rhodamine B within 60 min. Cyclic voltammetry studies under dark and light conditions demonstrated its excellent electrochemical sensing capability toward Dimethoate in Solanum lycopersicum. The modified glassy carbon electrode exhibited stable redox behaviour and high diffusion coefficients, enabling sensitive and reproducible pesticide detection, demonstrating MWT3M3 as an efficient nanocatalyst for environmental remediation and electrochemical sensing.
{"title":"Microwave-assisted sol-gel synthesis of Mg/W codoped TiO2 nano catalysts for dual applications in binary dye degradation and dimethoate pesticide detection","authors":"Sandhya Rani Nayak , Bala Venkata Sailaja Budati , Siva Rao Tirukkovalluri , Sai Supriya Singupilla , Samuel Chufamo Jikamo , Nageswararao Kadiyala , Winnie Teja Dokka","doi":"10.1016/j.ces.2026.123507","DOIUrl":"10.1016/j.ces.2026.123507","url":null,"abstract":"<div><div>The present study aims to establish a simple and rapid microwave-assisted sol–gel route for the synthesis of uniform and well-defined magnesium (Mg) and tungsten (W) co-doped TiO<sub>2</sub> Nano catalysts with enhanced visible-light activity. Mg doping narrows the band gap, while W doping promotes electron trapping and suppresses charge recombination, resulting in synergistically improved photocatalytic and electrochemical performance within a single, structurally stable material. Structural assessments, including Powder X-ray Diffraction (confirming the anatase phase), Transmission Electron Microscopy (revealing a particle size of 5.10 nm), Brunauer-Emmett-Teller surface area analysis (166.4 m<sup>2</sup>/g), and Scanning Electron Microscopy (examining the Spherical morphology), were conducted. The catalysts were further evaluated for optical characteristics: UV–vis diffuse reflectance spectrum (indicating an energy gap of 2.48 eV), EDAX verified elemental incorporation, and electrochemical analyses (EIS) PL, XPS, VB-XPS confirmed efficient charge transfer and dopant integration. Substitutional doping of dopants into the TiO<sub>2</sub> lattice was confirmed through X-ray photoelectron spectroscopy and Fourier Transform Infra-Red analysis. The thermal behaviour and stability were evaluated by TGA/DTA and DTG analyses, confirming that the compound is thermally stable up to 800 °C. Under visible light, MWT3M3 showed remarkable photocatalytic activity, degrading 97 % of Amido Black 10B and 98 % of Rhodamine B within 60 min. Cyclic voltammetry studies under dark and light conditions demonstrated its excellent electrochemical sensing capability toward Dimethoate in Solanum lycopersicum. The modified glassy carbon electrode exhibited stable redox behaviour and high diffusion coefficients, enabling sensitive and reproducible pesticide detection, demonstrating MWT3M3 as an efficient nanocatalyst for environmental remediation and electrochemical sensing.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123507"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146110876","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}
Pub Date : 2026-05-15Epub Date: 2026-02-08DOI: 10.1016/j.ces.2026.123559
Pingping Cui , Ling Zhou , Qiuxiang Yin
A cleaner and more efficient method for preparing multi-component spherical co-agglomerates was developed based on salt-induced liquid–liquid separation (SI-SCA) technique in this work. A three-step strategy for spherical co-agglomeration was proposed to rapidly screen suitable organic solvent–drug systems by phase separation experiments and molecular simulation. The wettability of organic solvents on crystal surfaces was evaluated through calculations of isosteric adsorption heat, enabling the selection of systems favorable for spherical agglomeration. After verification, appropriate combinations of drugs and solvent systems were identified for the preparation of multi-component spherical co-agglomerates. Using aspirin, paracetamol, celecoxib and mannitol as model compounds, suitable organic solvents for spherical co-agglomeration were screened from methanol, ethanol, n-propanol, isopropanol and acetone. Using SI-SCA technique, the two-component and three-component spherical co-agglomerates of aspirin, paracetamol, and celecoxib were prepared in water–n-propanol/isopropanol/acetone–NaCl systems. The particle size of the co-agglomerates could be effectively tuned by adjusting experimental parameters such as stirring rate. Furthermore, spherical co-agglomerates with stable and controllable component contents were obtained by modifying the initial feeding concentration of multi-component drugs. The formation mechanism of multi-component spherical co-agglomerates was comprehensively determined by combining real-time monitoring via Process Analytical Technology (PAT) and specific analytical methods including PXRD and SEM.
{"title":"Design and mechanistic insight into spherical Co-agglomeration based on salt-induced liquid–liquid separation","authors":"Pingping Cui , Ling Zhou , Qiuxiang Yin","doi":"10.1016/j.ces.2026.123559","DOIUrl":"10.1016/j.ces.2026.123559","url":null,"abstract":"<div><div>A cleaner and more efficient method for preparing multi-component spherical co-agglomerates was developed based on salt-induced liquid–liquid separation (SI-SCA) technique in this work. A three-step strategy for spherical co-agglomeration was proposed to rapidly screen suitable organic solvent–drug systems by phase separation experiments and molecular simulation. The wettability of organic solvents on crystal surfaces was evaluated through calculations of isosteric adsorption heat, enabling the selection of systems favorable for spherical agglomeration. After verification, appropriate combinations of drugs and solvent systems were identified for the preparation of multi-component spherical co-agglomerates. Using aspirin, paracetamol, celecoxib and mannitol as model compounds, suitable organic solvents for spherical co-agglomeration were screened from methanol, ethanol, <em>n</em>-propanol, isopropanol and acetone. Using SI-SCA technique, the two-component and three-component spherical co-agglomerates of aspirin, paracetamol, and celecoxib were prepared in water–<em>n</em>-propanol/isopropanol/acetone–NaCl systems. The particle size of the co-agglomerates could be effectively tuned by adjusting experimental parameters such as stirring rate. Furthermore, spherical co-agglomerates with stable and controllable component contents were obtained by modifying the initial feeding concentration of multi-component drugs. The formation mechanism of multi-component spherical co-agglomerates was comprehensively determined by combining real-time monitoring via Process Analytical Technology (PAT) and specific analytical methods including PXRD and SEM.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123559"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135434","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}
Pub Date : 2026-05-15Epub Date: 2026-02-07DOI: 10.1016/j.ces.2026.123534
Asmaa A. Atwan , Ibrahim M. El-Mehasseb , Naser Talha , Nagi M. El-Shafai
A sustainable nanocomposite (NCP) was developed for pollutant remediation in complex aqueous and soil environments. A novel NCP was synthesized using naturally derived biochar and carboxymethyl cellulose (CMC). Zinc sulfide and calcium sulfide nanoparticles (ZnS/CaS NPs), incorporated into the Carbopol/CMC framework with urea as a nitrogen source, were engineered to enhance pollutant removal, water absorption, and nutrient delivery to soils. The NCP demonstrated high photocatalytic activity, achieving degradation efficiencies of 48.7%, 89.7%, 83.3%, and 95% for MB. It was 16.8%, 26%, 64.5%, and 81% for Rh.B, and it was 91.6%, 87.9%, 66.5%, and 82.3% for MO under Vis, Vis-NaOH, UV, and UV-NaOH, respectively, after 120 min. Additionally, moxifloxacin (Moxi.) degradation under UV light reached 87.7% within 120 min, while adsorption efficiencies of the NCP were 74.6%, 34.2%, 33.3%, and 60.5% for MB, Rh.B, MO, and Moxi., respectively. While the adsorption efficiency on the surface NCP was 74.6%, 34.2%, 33.3%, and 60.5% for MB, Rh.B, MO, and Moxi, respectively. The incorporation of CMC into Carbopol significantly enhanced the nanocomposite’s water-holding and retention properties by forming a hydrogel-like network that can store and gradually release water. With its large specific surface area, high adsorption and photocatalytic performance, and favorable optical characteristics, the developed NCP represents a promising, eco-friendly material for clean water applications and sustainable agricultural enhancement.
{"title":"A novel sustainable polymer/carboxymethyl cellulose/metal sulfide nanocomposite for clean water production, water retention","authors":"Asmaa A. Atwan , Ibrahim M. El-Mehasseb , Naser Talha , Nagi M. El-Shafai","doi":"10.1016/j.ces.2026.123534","DOIUrl":"10.1016/j.ces.2026.123534","url":null,"abstract":"<div><div>A sustainable nanocomposite (NCP) was developed for pollutant remediation in complex aqueous and soil environments. A novel NCP was synthesized using naturally derived biochar and carboxymethyl cellulose (CMC). Zinc sulfide and calcium sulfide nanoparticles (ZnS/CaS NPs), incorporated into the Carbopol/CMC framework with urea as a nitrogen source, were engineered to enhance pollutant removal, water absorption, and nutrient delivery to soils. The NCP demonstrated high photocatalytic activity, achieving degradation efficiencies of 48.7%, 89.7%, 83.3%, and 95% for MB. It was 16.8%, 26%, 64.5%, and 81% for Rh.B, and it was 91.6%, 87.9%, 66.5%, and 82.3% for MO under Vis, Vis-NaOH, UV, and UV-NaOH, respectively, after 120 min. Additionally, moxifloxacin (Moxi.) degradation under UV light reached 87.7% within 120 min, while adsorption efficiencies of the NCP were 74.6%, 34.2%, 33.3%, and 60.5% for MB, Rh.B, MO, and Moxi., respectively. While the adsorption efficiency on the surface NCP was 74.6%, 34.2%, 33.3%, and 60.5% for MB, Rh.B, MO, and Moxi, respectively. The incorporation of CMC into Carbopol significantly enhanced the nanocomposite’s water-holding and retention properties by forming a hydrogel-like network that can store and gradually release water. With its large specific surface area, high adsorption and photocatalytic performance, and favorable optical characteristics, the developed NCP represents a promising, eco-friendly material for clean water applications and sustainable agricultural enhancement.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123534"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135438","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}
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