Pub Date : 2026-01-05DOI: 10.1016/j.ces.2026.123314
Ruiquan Zhang , Meijia Huang , Ling Shi , Wei Deng , Zhenhua Yao , Mao Peng , Jinguo Wang , Junlin Wu , Fang Jin , Maocong Hu
This study synthesizes nitrogen, fluorine, and sulfur tri-doped carbon black catalysts (NFS − XC/72) via a modified deflagration method at different temperatures. Among them, the NFS − 700 catalyst exhibits exceptional multifunctional electrocatalytic activity for the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER), alongside remarkable durability. Characterization techniques confirm successful heteroatom doping and a favorable porous structure. When applied as a cathode in a zinc-air battery, NFS − 700 achieves a high power density of 201.7 mW cm−2 and a specific capacity of 804.3mAh g−1, outperforming the benchmark Pt/C + IrO2 catalyst. It also demonstrates ultra-long-term stability for over 1340 h. In water electrolysis, the catalyst requires a cell voltage of 1.70 V at 10 mA cm−2 and shows excellent stability. Additionally, density functional theory analysis was utilized to investigate the reaction mechanisms of OER and HER, revealing that fluorine doping acted as an inhibitor in the HER process. This work presents a promising, efficient, and stable non-precious metal catalyst for advanced energy applications.
{"title":"High power density and Ultra-Long stability of N, F, S tri-doped carbon black catalysts for Zinc-Air batteries and water Splitting applications","authors":"Ruiquan Zhang , Meijia Huang , Ling Shi , Wei Deng , Zhenhua Yao , Mao Peng , Jinguo Wang , Junlin Wu , Fang Jin , Maocong Hu","doi":"10.1016/j.ces.2026.123314","DOIUrl":"10.1016/j.ces.2026.123314","url":null,"abstract":"<div><div>This study synthesizes nitrogen, fluorine, and sulfur tri-doped carbon black catalysts (NFS − XC/72) via a modified deflagration method at different temperatures. Among them, the NFS − 700 catalyst exhibits exceptional multifunctional electrocatalytic activity for the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER), alongside remarkable durability. Characterization techniques confirm successful heteroatom doping and a favorable porous structure. When applied as a cathode in a zinc-air battery, NFS − 700 achieves a high power density of 201.7 mW cm<sup>−2</sup> and a specific capacity of 804.3mAh g<sup>−1</sup>, outperforming the benchmark Pt/C + IrO<sub>2</sub> catalyst. It also demonstrates ultra-long-term stability for over 1340 h. In water electrolysis, the catalyst requires a cell voltage of 1.70 V at 10 mA cm<sup>−2</sup> and shows excellent stability. Additionally, density functional theory analysis was utilized to investigate the reaction mechanisms of OER and HER, revealing that fluorine doping acted as an inhibitor in the HER process. This work presents a promising, efficient, and stable non-precious metal catalyst for advanced energy applications.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"324 ","pages":"Article 123314"},"PeriodicalIF":4.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145903515","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 : 2026-01-05DOI: 10.1016/j.ces.2026.123316
Bingchen Li , Junjie Lin , Shuai Wang , Kun Luo , Jianren Fan
Cohesive particles are frequently encountered in chemical engineering fields, yet the design and scale-up of fluidized beds within cohesive particles are insufficiently studied. This study develops a computational fluid dynamics−discrete element method (CFD-DEM) framework incorporated with a liquid-bridge force model to elucidate the hydrodynamic behavior of cohesive particles in spouted fluidized beds. The accuracy of the integrated model is quantitatively validated against experimental data. The influences of key operating parameters on hydrodynamics optimization and reactor scale-up are comprehensively investigated. The results show that tilting the spouted bed at 45° maximizes mixing uniformity and bed stability. The surface liquid content suppresses spout deflection, particle mixing, and temporal fluctuations, with diminishing returns once liquid bridges form. Moreover, optimizing nozzle distribution reveals that a triple-nozzle configuration achieves superior mixing efficiency and optimal homogeneity. Furthermore, the scale-up analyses demonstrate that multi-chamber configurations exhibit markedly improved stability owing to inter-chamber interactions. The double-chamber setup exhibits hydrodynamic asymmetry within each chamber and alternating spouting cycles. The triple-chamber design achieves synchronized spouting, while the central chamber serves as a stabilizing buffer, harmonizing the gas–solid hydrodynamics across all chambers. These findings provide valuable theoretical insights and practical guidelines for designing and optimizing industrial-scale spouted fluidized beds handling cohesive materials.
{"title":"Computational study of cohesive particles in spouted fluidized beds: Hydrodynamic optimization and reactor scale-up","authors":"Bingchen Li , Junjie Lin , Shuai Wang , Kun Luo , Jianren Fan","doi":"10.1016/j.ces.2026.123316","DOIUrl":"10.1016/j.ces.2026.123316","url":null,"abstract":"<div><div>Cohesive particles are frequently encountered in chemical engineering fields, yet the design and scale-up of fluidized beds within cohesive particles are insufficiently studied. This study develops a computational fluid dynamics−discrete element method (CFD-DEM) framework incorporated with a liquid-bridge force model to elucidate the hydrodynamic behavior of cohesive particles in spouted fluidized beds. The accuracy of the integrated model is quantitatively validated against experimental data. The influences of key operating parameters on hydrodynamics optimization and reactor scale-up are comprehensively investigated. The results show that tilting the spouted bed at 45° maximizes mixing uniformity and bed stability. The surface liquid content suppresses spout deflection, particle mixing, and temporal fluctuations, with diminishing returns once liquid bridges form. Moreover, optimizing nozzle distribution reveals that a triple-nozzle configuration achieves superior mixing efficiency and optimal homogeneity. Furthermore, the scale-up analyses demonstrate that multi-chamber configurations exhibit markedly improved stability owing to inter-chamber interactions. The double-chamber setup exhibits hydrodynamic asymmetry within each chamber and alternating spouting cycles. The triple-chamber design achieves synchronized spouting, while the central chamber serves as a stabilizing buffer, harmonizing the gas–solid hydrodynamics across all chambers. These findings provide valuable theoretical insights and practical guidelines for designing and optimizing industrial-scale spouted fluidized beds handling cohesive materials.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"324 ","pages":"Article 123316"},"PeriodicalIF":4.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145903064","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}
Stereo PIV measurements were performed in a stirred tank equipped with a retreat curve impeller and a two-finger baffle. Experimental data allow reconstructing the three velocity components of the flow in four planes downstream of the baffle. After investigating the mean flow field, a Proper Orthogonal Decomposition (POD) was applied to the PIV data to extract the dominant modes and their time coefficients. This step was taken to determine whether all fluctuating structures are turbulent before proceeding with the turbulent structure analysis. Then, Reynolds stresses were determined across the 2D3C PIV planes for two Reynolds numbers. The turbulence anisotropy in each PIV plane was assessed by analyzing the invariants of the turbulent stress tensor. The turbulence structure analysis revealed a high degree of anisotropy in the impeller region and a more isotropic behavior in the baffle wake region.
{"title":"A stereo PIV based analysis of the turbulent flow induced by a retreat curve impeller","authors":"Seyed Salar Hoseini , Alain Liné , Christine Frances , Carole Coufort-Saudejaud , Sébastien Cazin , Moïse Marchal , Jérôme Morchain","doi":"10.1016/j.ces.2026.123309","DOIUrl":"10.1016/j.ces.2026.123309","url":null,"abstract":"<div><div>Stereo PIV measurements were performed in a stirred tank equipped with a retreat curve impeller and a two-finger baffle. Experimental data allow reconstructing the three velocity components of the flow in four planes downstream of the baffle. After investigating the mean flow field, a Proper Orthogonal Decomposition (POD) was applied to the PIV data to extract the dominant modes and their time coefficients. This step was taken to determine whether all fluctuating structures are turbulent before proceeding with the turbulent structure analysis. Then, Reynolds stresses were determined across the 2D3C PIV planes for two Reynolds numbers. The turbulence anisotropy in each PIV plane was assessed by analyzing the invariants of the turbulent stress tensor. The turbulence structure analysis revealed a high degree of anisotropy in the impeller region and a more isotropic behavior in the baffle wake region.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"324 ","pages":"Article 123309"},"PeriodicalIF":4.3,"publicationDate":"2026-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895167","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 : 2026-01-04DOI: 10.1016/j.ces.2026.123307
Yuhang Ban , Xiaofei Li , Shuai Wang , Kun Luo , Jianren Fan
Chemical looping gasification (CLG) is a typical multiphase reactive process in fluidized beds. Although numerical simulation methods based on computational fluid dynamics-discrete element method (CFD-DEM) can accurately characterize the gas–solid reaction features of the reactive system, they still require substantial computational resources. This work employs a reduced-order model (ROM) based on proper orthogonal decomposition (POD) for the fast prediction and flow field reconstruction of the CLG process. Specifically, the POD method is used to extract the dominant flow modes of the target variable field and their corresponding mode coefficients. Then, the mode coefficients are trained and predicted using a temporal convolutional neural network (TCN). Finally, the predicted flow field of the target variable is reconstructed. Comparative analysis shows that the ROM, using only the first 50 POD modes, can reconstruct a predicted flow field that meets accuracy requirements. Among the results, the average error of the gas temperature field is the lowest, at less than 1 ‰. The average errors of the CO mass fraction field on the horizontal planes at heights of 0.1 m and 0.3 m are 15.65 % and 5.96 %, respectively. The average errors of the CO2 mass fraction field on the planes at heights of 0.3 m and 0.44 m are 4.12 % and 1.95 %, respectively. The computational time required by the ROM is approximately 0.15 ‰ of that of the CFD-DEM, achieving an acceleration ratio of nearly 7000 times. The ROM established in this study enables real-time prediction of chemical engineering processes for digital twins.
{"title":"A reduced-order model of chemical looping gasification process in fluidized beds","authors":"Yuhang Ban , Xiaofei Li , Shuai Wang , Kun Luo , Jianren Fan","doi":"10.1016/j.ces.2026.123307","DOIUrl":"10.1016/j.ces.2026.123307","url":null,"abstract":"<div><div>Chemical looping gasification (CLG) is a typical multiphase reactive process in fluidized beds. Although numerical simulation methods based on computational fluid dynamics-discrete element method (CFD-DEM) can accurately characterize the gas–solid reaction features of the reactive system, they still require substantial computational resources. This work employs a reduced-order model (ROM) based on proper orthogonal decomposition (POD) for the fast prediction and flow field reconstruction of the CLG process. Specifically, the POD method is used to extract the dominant flow modes of the target variable field and their corresponding mode coefficients. Then, the mode coefficients are trained and predicted using a temporal convolutional neural network (TCN). Finally, the predicted flow field of the target variable is reconstructed. Comparative analysis shows that the ROM, using only the first 50 POD modes, can reconstruct a predicted flow field that meets accuracy requirements. Among the results, the average error of the gas temperature field is the lowest, at less than 1 ‰. The average errors of the CO mass fraction field on the horizontal planes at heights of 0.1 m and 0.3 m are 15.65 % and 5.96 %, respectively. The average errors of the CO<sub>2</sub> mass fraction field on the planes at heights of 0.3 m and 0.44 m are 4.12 % and 1.95 %, respectively. The computational time required by the ROM is approximately 0.15 ‰ of that of the CFD-DEM, achieving an acceleration ratio of nearly 7000 times. The ROM established in this study enables real-time prediction of chemical engineering processes for digital twins.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"324 ","pages":"Article 123307"},"PeriodicalIF":4.3,"publicationDate":"2026-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895161","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 : 2026-01-04DOI: 10.1016/j.ces.2025.123287
Yuanyuan Ma , Sunan Tian , Quanlin Ma , Jinrong Liu , Guoyue Bi , Yifang Yan , Xiaoxin Yang , Ziqiang Lei
In arid and semi-arid regions, farmland salinization poses a significant challenge to agricultural productivity and economic development. This study developed a highly water-absorbing gel material (PN-MA-L-Glu/PAA) through the synthesis of N-maleoyl-L-glutamic acid (N-MA-L-Glu) and its subsequent copolymerization with acrylic acid. The material exhibited remarkable water absorption capacities of 2880 g/g in deionized water, 272 g/g in tap water, and 175 g/g in a 0.9 % NaCl solution. Experimental results demonstrated that incorporating 0.15 % of the material significantly enhanced soil nutrient retention by 52.1 % and improved moisture retention by 73.74 %. Salt exclusion tests revealed that the material effectively reduced the concentrations of both cations and anions, with its anion adsorption performance aligning well with theoretical predictions. In pot experiments, the addition of 0.15 % and 0.2 % of the material resulted in germination rates of 86.2 % and 100 %, respectively. Notably, 0.2 % of the material reduced the total salt content in the soil surface layer by 59.1 %, decreased the pH by 0.67, and lowered the electrical conductivity (EC) by 3928.4 μS/cm. This innovative material effectively mitigates the migration of soil moisture and salts while stabilizing salt ions through chelation and adsorption mechanisms. Furthermore, its biodegradable properties make it an ideal solution for addressing soil salinization in arid and semi-arid regions, offering a promising approach for soil remediation and sustainable agricultural management.
{"title":"Absorbent polymer of N-maleoyl-L-glutamic acid and acrylic acid dimers used for the mitigation of soil salinization and leakage","authors":"Yuanyuan Ma , Sunan Tian , Quanlin Ma , Jinrong Liu , Guoyue Bi , Yifang Yan , Xiaoxin Yang , Ziqiang Lei","doi":"10.1016/j.ces.2025.123287","DOIUrl":"10.1016/j.ces.2025.123287","url":null,"abstract":"<div><div>In arid and semi-arid regions, farmland salinization poses a significant challenge to agricultural productivity and economic development. This study developed a highly water-absorbing gel material (PN-MA-L-Glu/PAA) through the synthesis of N-maleoyl-L-glutamic acid (N-MA-L-Glu) and its subsequent copolymerization with acrylic acid. The material exhibited remarkable water absorption capacities of 2880 g/g in deionized water, 272 g/g in tap water, and 175 g/g in a 0.9 % NaCl solution. Experimental results demonstrated that incorporating 0.15 % of the material significantly enhanced soil nutrient retention by 52.1 % and improved moisture retention by 73.74 %. Salt exclusion tests revealed that the material effectively reduced the concentrations of both cations and anions, with its anion adsorption performance aligning well with theoretical predictions. In pot experiments, the addition of 0.15 % and 0.2 % of the material resulted in germination rates of 86.2 % and 100 %, respectively. Notably, 0.2 % of the material reduced the total salt content in the soil surface layer by 59.1 %, decreased the pH by 0.67, and lowered the electrical conductivity (EC) by 3928.4 μS/cm. This innovative material effectively mitigates the migration of soil moisture and salts while stabilizing salt ions through chelation and adsorption mechanisms. Furthermore, its biodegradable properties make it an ideal solution for addressing soil salinization in arid and semi-arid regions, offering a promising approach for soil remediation and sustainable agricultural management.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"324 ","pages":"Article 123287"},"PeriodicalIF":4.3,"publicationDate":"2026-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895160","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 : 2026-01-04DOI: 10.1016/j.ces.2026.123304
Ranran Geng, Jianlei Wang, Guocai Tian, Zhiqiang Hu
As the contradiction between the environmental deterioration caused by excessive NH3 emissions and the surging demand for chemical raw materials intensifies, traditional NH3 capture technologies are restricted. In this study, we achieved a green and efficient capture of NH3 based on the advantages of adjustable structure, easy synthesis and high adsorption of NH3 of green solvent ionic liquids (ILs). We established a new database containing 1250 experimental data points on NH3 solubility in ILs and the new feature descriptors for the ILs-NH3 system to construct nine machine learning models (LR, Ridge, GPR, MLP, SVR, KNN, GPR, XGBoost, LightGBM and CatBoost) for predicting the NH3 solubility in ILs. The results show that traditional linear models (LR and Ridge) have average performance, while ensemble machine learning models are particularly outstanding, with the LightGBM model being the best (R2 of 0.9926, MSE of 0.003). A total of 1773 new ILs were designed and screened. This finding paves the way for creating novel green and efficient adsorbents for NH3 capture.
{"title":"Rational design of ionic liquids empowered by various machine learning strategy for enhanced ammonia capture","authors":"Ranran Geng, Jianlei Wang, Guocai Tian, Zhiqiang Hu","doi":"10.1016/j.ces.2026.123304","DOIUrl":"10.1016/j.ces.2026.123304","url":null,"abstract":"<div><div>As the contradiction between the environmental deterioration caused by excessive NH<sub>3</sub> emissions and the surging demand for chemical raw materials intensifies, traditional NH<sub>3</sub> capture technologies are restricted. In this study, we achieved a green and efficient capture of NH<sub>3</sub> based on the advantages of adjustable structure, easy synthesis and high adsorption of NH<sub>3</sub> of green solvent ionic liquids (ILs). We established a new database containing 1250 experimental data points on NH<sub>3</sub> solubility in ILs and the new feature descriptors for the ILs-NH<sub>3</sub> system to construct nine machine learning models (LR, Ridge, GPR, MLP, SVR, KNN, GPR, XGBoost, LightGBM and CatBoost) for predicting the NH<sub>3</sub> solubility in ILs. The results show that traditional linear models (LR and Ridge) have average performance, while ensemble machine learning models are particularly outstanding, with the LightGBM model being the best (R<sup>2</sup> of 0.9926, MSE of 0.003). A total of 1773 new ILs were designed and screened. This finding paves the way for creating novel green and efficient adsorbents for NH<sub>3</sub> capture.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"324 ","pages":"Article 123304"},"PeriodicalIF":4.3,"publicationDate":"2026-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895159","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 : 2026-01-03DOI: 10.1016/j.ces.2026.123301
Ziying Ju , Xuan Meng , Tao Li , Ya Su , Naiwang Liu , Kande Liu , Shuai Liu , Peiyuan Qi , Hanbo Zhang , Chengxi Zhang , Li Shi
CuMgAl layered double hydroxide (LDH) precursors synthesized by co-precipitation were calcined at 60–850 °C to explore the influence of calcination driven structural changes on the one step methanol-ethanol upgrading to high-value C4+ oxygenates. Characterization (XRD, BET, TPR, TPD, XPS, DRIFTS) confirmed the progressive transformation from LDH into amorphous mixed oxides as well as MgAl2O4 containing phases. Experimental results showed that the catalyst calcined at 550 °C provided abundant O2− sites of medium strength and highly dispersed Cu⁰/Cu+ species. Under a methanol/ethanol molar ratio of 2.5:1 at 325 °C, atmospheric pressure, and a WHSV of 2 h−1, these features promoted ethanol dehydrogenation, aldol condensation, and esterification, affording an ethanol conversion of 94.6 % and a remarkable selectivity of 59.5 % to C4+ alcohols, aldehydes, ketones, and esters. In situ DRIFTS combined with product analysis identified the C2-C5 intermediates and their conversion pathways, highlighting the decisive role of Cu-O2− cooperation in establishing efficient coupling routes. This study highlights calcination temperature as a critical factor in regulating acid, base, and metal ensembles, offering mechanistic guidance for designing efficient catalysts for renewable alcohol upgrading.
{"title":"Calcination driven tuning of CuMgAl mixed oxides enables one step methanol-ethanol coupling to high value C4+ oxygenates","authors":"Ziying Ju , Xuan Meng , Tao Li , Ya Su , Naiwang Liu , Kande Liu , Shuai Liu , Peiyuan Qi , Hanbo Zhang , Chengxi Zhang , Li Shi","doi":"10.1016/j.ces.2026.123301","DOIUrl":"10.1016/j.ces.2026.123301","url":null,"abstract":"<div><div>CuMgAl layered double hydroxide (LDH) precursors synthesized by co-precipitation were calcined at 60–850 °C to explore the influence of calcination driven structural changes on the one step methanol-ethanol upgrading to high-value C<sub>4+</sub> oxygenates. Characterization (XRD, BET, TPR, TPD, XPS, DRIFTS) confirmed the progressive transformation from LDH into amorphous mixed oxides as well as MgAl<sub>2</sub>O<sub>4</sub> containing phases. Experimental results showed that the catalyst calcined at 550 °C provided abundant O<sup>2−</sup> sites of medium strength and highly dispersed Cu⁰/Cu<sup>+</sup> species. Under a methanol/ethanol molar ratio of 2.5:1 at 325 °C, atmospheric pressure, and a WHSV of 2 h<sup>−1</sup>, these features promoted ethanol dehydrogenation, aldol condensation, and esterification, affording an ethanol conversion of 94.6 % and a remarkable selectivity of 59.5 % to C<sub>4+</sub> alcohols, aldehydes, ketones, and esters. In situ DRIFTS combined with product analysis identified the C<sub>2</sub>-C<sub>5</sub> intermediates and their conversion pathways, highlighting the decisive role of Cu-O<sup>2−</sup> cooperation in establishing efficient coupling routes. This study highlights calcination temperature as a critical factor in regulating acid, base, and metal ensembles, offering mechanistic guidance for designing efficient catalysts for renewable alcohol upgrading.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"324 ","pages":"Article 123301"},"PeriodicalIF":4.3,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895154","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}
Propane dehydrogenation (PDH) is a highly promising industrial process for olefin production. However, traditional Pt-based noble metal catalysts and toxic Cr-based catalysts limit the further development of PDH processes. In this paper, acid ZSM-5 zeolite was modified via the ion exchange method, and NiSn bimetallic components were subsequently loaded through the impregnation method, successfully fabricating a bifunctional catalyst with synergistic dehydrogenation and cracking effects for PDH application. Catalytic performance evaluation revealed that the Na-modified ZSM-5 zeolite supported NiSn catalysts exhibited superior olefin selectivity and yield (with propylene and ethylene selectivity totaling 84 % and total olefin yield reaching 30%), which demonstrated significant potential for industrial implementation. Multiple characterization techniques confirmed that the chemical states of NiSn species are strongly correlated with their loading amount. The distribution of NiSn metallic species within the zeolite framework substantially modulates the acidic properties of the catalysts, which in turn controls product distribution. At lower metal loadings, NiSn species are primarily anchored by silanol groups of the zeolite, promoting non-selective cleavage of C-C and C-H bonds. In contrast, when Ni loading exceeds 3 wt%, NiSn species preferentially interact with framework aluminum at zeolite channel intersections, facilitating selective C-H bond activation. This work elucidates the distinct regulatory mechanisms of differently coordinated NiSn active sites in ZSM-5 on PDH reaction pathways, providing crucial theoretical guidance for designing metal-zeolite cooperative catalysts to achieve efficient PDH.
{"title":"Tuning NiSn bimetallic species and acid properties in alkali-modified ZSM-5 for propane dehydrogenation: synergistic effects of metal-zeolite cooperation","authors":"Dan Luo, Xinyu Ai, Wenshuo Ma, Jiming Liu, Peijie Zong, Jingxian Wang, Yingyun Qiao, Yuanyu Tian","doi":"10.1016/j.ces.2026.123302","DOIUrl":"10.1016/j.ces.2026.123302","url":null,"abstract":"<div><div>Propane dehydrogenation (PDH) is a highly promising industrial process for olefin production. However, traditional Pt-based noble metal catalysts and toxic Cr-based catalysts limit the further development of PDH processes. In this paper, acid ZSM-5 zeolite was modified via the ion exchange method, and NiSn bimetallic components were subsequently loaded through the impregnation method, successfully fabricating a bifunctional catalyst with synergistic dehydrogenation and cracking effects for PDH application. Catalytic performance evaluation revealed that the Na-modified ZSM-5 zeolite supported NiSn catalysts exhibited superior olefin selectivity and yield (with propylene and ethylene selectivity totaling 84 % and total olefin yield reaching 30%), which demonstrated significant potential for industrial implementation. Multiple characterization techniques confirmed that the chemical states of NiSn species are strongly correlated with their loading amount. The distribution of NiSn metallic species within the zeolite framework substantially modulates the acidic properties of the catalysts, which in turn controls product distribution. At lower metal loadings, NiSn species are primarily anchored by silanol groups of the zeolite, promoting non-selective cleavage of C-C and C-H bonds. In contrast, when Ni loading exceeds 3 wt%, NiSn species preferentially interact with framework aluminum at zeolite channel intersections, facilitating selective C-H bond activation. This work elucidates the distinct regulatory mechanisms of differently coordinated NiSn active sites in ZSM-5 on PDH reaction pathways, providing crucial theoretical guidance for designing metal-zeolite cooperative catalysts to achieve efficient PDH.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"324 ","pages":"Article 123302"},"PeriodicalIF":4.3,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895136","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}
Efficient separation of aromatics and alkanes in light cycle oil (LCO) is critical for upgrading LCO into high-value chemicals; however, the energy costs of the entire extraction-regeneration process, influenced by LCO composition and extractant selection, remain inadequately explored, thereby limiting the economic viability of LCO upgrading. In this work, the influences of aromatic structure and composition in both raw and hydrotreated LCO on extraction, regeneration, and process energy consumption were systematically investigated. Two levulinic acid-based deep eutectic solvents (DESs) were employed as benchmark solvents. Liquid-liquid equilibrium experiments demonstrated that diaromatic-rich LCO significantly enhances extraction efficiency compared with monoaromatic-rich feeds. Process simulations further confirmed that diaromatic-rich LCO reduces total energy consumption by ∼23.3 % compared with hydrotreated LCO using TBPB:LEA (1:4). Both DESs can achieve ≥98 % aromatic purity and recovery; however, TBPB:LEA (1:4) favors energy savings owing to its higher distribution coefficient (up to 0.665 for 1-methylnaphthalene and 0.219 for tetralin), whereas TPAB:LEA (1:4) is preferred when higher aromatic purity (≥99 %) is required due to its higher selectivity (up to 539 for 1-methylnaphthalene and 208 for tetralin). These findings offer valuable guidance for optimizing feedstock and solvent selection strategies toward energy-efficient separation of aromatics and alkanes during LCO upgrading.
{"title":"Toward energy-efficient extraction of aromatics from light cycle oil using deep eutectic solvents: Insights from experimental and process evaluation","authors":"Yaxi Zhang, Licheng Song, Xiang Wei, Qian Liu, Zhen Song, Zhiwen Qi, Hongye Cheng","doi":"10.1016/j.ces.2026.123305","DOIUrl":"10.1016/j.ces.2026.123305","url":null,"abstract":"<div><div>Efficient separation of aromatics and alkanes in light cycle oil (LCO) is critical for upgrading LCO into high-value chemicals; however, the energy costs of the entire extraction-regeneration process, influenced by LCO composition and extractant selection, remain inadequately explored, thereby limiting the economic viability of LCO upgrading. In this work, the influences of aromatic structure and composition in both raw and hydrotreated LCO on extraction, regeneration, and process energy consumption were systematically investigated. Two levulinic acid-based deep eutectic solvents (DESs) were employed as benchmark solvents. Liquid-liquid equilibrium experiments demonstrated that diaromatic-rich LCO significantly enhances extraction efficiency compared with monoaromatic-rich feeds. Process simulations further confirmed that diaromatic-rich LCO reduces total energy consumption by ∼23.3 % compared with hydrotreated LCO using TBPB:LEA (1:4). Both DESs can achieve ≥98 % aromatic purity and recovery; however, TBPB:LEA (1:4) favors energy savings owing to its higher distribution coefficient (up to 0.665 for 1-methylnaphthalene and 0.219 for tetralin), whereas TPAB:LEA (1:4) is preferred when higher aromatic purity (≥99 %) is required due to its higher selectivity (up to 539 for 1-methylnaphthalene and 208 for tetralin). These findings offer valuable guidance for optimizing feedstock and solvent selection strategies toward energy-efficient separation of aromatics and alkanes during LCO upgrading.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"324 ","pages":"Article 123305"},"PeriodicalIF":4.3,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895153","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 : 2026-01-03DOI: 10.1016/j.ces.2026.123295
Dmitry Eskin
This study examines the displacement of clean fluid by dense slurry in turbulent pipe flow, a process important for hydraulic fracturing, with a focus on axial particle dispersion. We identify Taylor dispersion as the dominant mechanism at the slurry-fluid interface, an effect currently neglected in fracturing simulators despite its potential to strongly influence fracture geometry.
Governing equations for axial dispersion are formulated and solved using a fully implicit numerical method for a 100 m computational domain encompassing a dispersion region in a frame moving with the mean flow velocity. We also developed an efficient engineering model for high-velocity slurry flow, based on the kinetic theory of granular media, for rapid calculation of the Fanning friction factor from two algebraic equations.
Numerical results quantify particle redistribution and the dispersion region length under realistic fracturing conditions. The flow model is valid for mean velocities exceeding ∼ 5 m/s under turbulent conditions. For power-law fluids, it applies to particle sizes up to ∼ 1 mm when the consistency index exceeds ∼ 0.1 Pa·sn.
It is also successfully demonstrated that Taylor’s equation (originally for contaminant dispersion) can be applied to evaluate the dispersion region length for a slurry flow.
Direct validation of particle dispersion in turbulent slurry flow is highly challenging due to prohibitively large computational requirements. This work therefore provides a practical modeling framework capturing essential physics while remaining computationally efficient. The identified dispersion region length, typically several tens of meters, may substantially affect fracture-tip geometry and must be incorporated into predictive hydraulic fracturing modeling tools.
{"title":"Modeling non-Newtonian turbulent slurry flow with axial particle dispersion: application to hydraulic fracturing","authors":"Dmitry Eskin","doi":"10.1016/j.ces.2026.123295","DOIUrl":"10.1016/j.ces.2026.123295","url":null,"abstract":"<div><div>This study examines the displacement of clean fluid by dense slurry in turbulent pipe flow, a process important for hydraulic fracturing, with a focus on axial particle dispersion. We identify Taylor dispersion as the dominant mechanism at the slurry-fluid interface, an effect currently neglected in fracturing simulators despite its potential to strongly influence fracture geometry.</div><div>Governing equations for axial dispersion are formulated and solved using a fully implicit numerical method for a 100 m computational domain encompassing a dispersion region in a frame moving with the mean flow velocity. We also developed an efficient engineering model for high-velocity slurry flow, based on the kinetic theory of granular media, for rapid calculation of the Fanning friction factor from two algebraic equations.</div><div>Numerical results quantify particle redistribution and the dispersion region length under realistic fracturing conditions. The flow model is valid for mean velocities exceeding ∼ 5 m/s under turbulent conditions. For power-law fluids, it applies to particle sizes up to ∼ 1 mm when the consistency index exceeds ∼ 0.1 Pa·s<sup>n</sup>.</div><div>It is also successfully demonstrated that Taylor’s equation (originally for contaminant dispersion) can be applied to evaluate the dispersion region length for a slurry flow.</div><div>Direct validation of particle dispersion in turbulent slurry flow is highly challenging due to prohibitively large computational requirements. This work therefore provides a practical modeling framework capturing essential physics while remaining computationally efficient. The identified dispersion region length, typically several tens of meters, may substantially affect fracture-tip geometry and must be incorporated into predictive hydraulic fracturing modeling tools.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"324 ","pages":"Article 123295"},"PeriodicalIF":4.3,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895135","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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