Pub Date : 2026-02-03DOI: 10.1016/j.ces.2026.123489
Sebastian Mühlbauer, Severin Strobl, Matthew Coleman, Thorsten Pöschel
We present a technique for particle-based simulation of heterogeneous catalysis in open-cell foam structures, combining isotropic Stochastic Rotation Dynamics (iSRD) with Constructive Solid Geometry (CSG). The method is validated against experimental data for the low-temperature water-gas shift reaction in an open-cell foam modeled as an inverse sphere packing. Analysis of the relation between the Sherwood and Reynolds numbers reveals two distinct regimes that intersect at a strut-scale Reynolds number of approximately 10.For typical parameters from the literature, we show that the catalyst density within the washcoat can be significantly reduced without notable loss of conversion efficiency. Further reduction, however, shifts the system toward the reaction-rate-limited regime, resulting in a marked decline in conversion. For the low-temperature water-gas shift reaction, we additionally vary the porosity to identify optimal foam structures that balance low flow resistance with high conversion efficiency. Large porosity values are found to be advantageous not only in the mass-transfer-limited regime but also in the intermediate regime.
{"title":"Simulation of catalytic reactions in open-cell foam structures","authors":"Sebastian Mühlbauer, Severin Strobl, Matthew Coleman, Thorsten Pöschel","doi":"10.1016/j.ces.2026.123489","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123489","url":null,"abstract":"We present a technique for particle-based simulation of heterogeneous catalysis in open-cell foam structures, combining isotropic Stochastic Rotation Dynamics (iSRD) with Constructive Solid Geometry (CSG). The method is validated against experimental data for the low-temperature water-gas shift reaction in an open-cell foam modeled as an inverse sphere packing. Analysis of the relation between the Sherwood and Reynolds numbers reveals two distinct regimes that intersect at a strut-scale Reynolds number of approximately 10.For typical parameters from the literature, we show that the catalyst density within the washcoat can be significantly reduced without notable loss of conversion efficiency. Further reduction, however, shifts the system toward the reaction-rate-limited regime, resulting in a marked decline in conversion. For the low-temperature water-gas shift reaction, we additionally vary the porosity to identify optimal foam structures that balance low flow resistance with high conversion efficiency. Large porosity values are found to be advantageous not only in the mass-transfer-limited regime but also in the intermediate regime.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"90 1","pages":"123489"},"PeriodicalIF":4.7,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116036","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 : 2026-02-03DOI: 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":"2026-02-03","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 efficient separation of H2S and CO2 is critical for natural gas purification and sulfur resource recovery. In this work, a novel and rigorous rate-based chemical absorption model was developed to describe the selective removal of H2S from natural gas using hydrophobic protic ionic liquids. The model incorporates factors such as gas–liquid interactions, solubility, mass transfer, and reaction kinetics, enabling it to capture the dynamic behavior of the chemical absorption process under non-equilibrium conditions, thereby accurately predicting gas absorption performance and separation efficiency under different operating conditions. The results indicate that the proposed processes exhibit excellent H2S/CO2 separation selectivity and low energy demand. The process-based separation selectivity index increases significantly from 3.5 to 49.2 under low-pressure conditions (0.3 MPa) and from 2.2 to 10.9 under high-pressure conditions (6 MPa). Although the absorbent flow rate and electricity consumption increased, the amount of regeneration steam required for the proposed process was significantly reduced. As a result, the total operating cost was reduced by 39.6 % at 0.3 MPa and by 15.8 % at 6 MPa, compared to the commercial aqueous MDEA desulfurization process.
{"title":"Rate-based modeling and optimization of selective H2S removal from natural gas using hydrophobic protic ionic liquid","authors":"Qing Zhao, Zixuan Xu, Huiqin Xu, Keyi Huang, Chengqi Zhao, Xiaomin Zhang, Youting Wu","doi":"10.1016/j.ces.2026.123494","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123494","url":null,"abstract":"The efficient separation of H<ce:inf loc=\"post\">2</ce:inf>S and CO<ce:inf loc=\"post\">2</ce:inf> is critical for natural gas purification and sulfur resource recovery. In this work, a novel and rigorous rate-based chemical absorption model was developed to describe the selective removal of H<ce:inf loc=\"post\">2</ce:inf>S from natural gas using hydrophobic protic ionic liquids. The model incorporates factors such as gas–liquid interactions, solubility, mass transfer, and reaction kinetics, enabling it to capture the dynamic behavior of the chemical absorption process under non-equilibrium conditions, thereby accurately predicting gas absorption performance and separation efficiency under different operating conditions. The results indicate that the proposed processes exhibit excellent H<ce:inf loc=\"post\">2</ce:inf>S/CO<ce:inf loc=\"post\">2</ce:inf> separation selectivity and low energy demand. The process-based separation selectivity index increases significantly from 3.5 to 49.2 under low-pressure conditions (0.3 MPa) and from 2.2 to 10.9 under high-pressure conditions (6 MPa). Although the absorbent flow rate and electricity consumption increased, the amount of regeneration steam required for the proposed process was significantly reduced. As a result, the total operating cost was reduced by 39.6 % at 0.3 MPa and by 15.8 % at 6 MPa, compared to the commercial aqueous MDEA desulfurization process.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"26 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146098253","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 : 2026-02-02DOI: 10.1016/j.ces.2026.123499
Borui Yang, Xiaoyan Fu, Ahui Sun, Kaili He, Keli Duan, Hongru Jiang, Jihui Li
Metal-doping has emerged as a powerful tool for upgrading the performance of biochar through the synergistic interaction between biochar and metal species. In this work, a controllable incorporation of iron and molybdenum oxides into biochar was achieved via reflux-assisted oxidation of rice straw with phosphomolybdic acid and ferric nitrate followed by pyrolysis to enhance its adsorption capability for tetracycline and fluoroquinolone antibiotics. Through reflux-assisted oxidation, oxygen-containing functional groups were introduced, enabling effective capture and immobilization of molybdenum/iron species. These species were then transformed into uniformly dispersed iron and molybdenum oxides during pyrolysis. Moreover, abundant oxygen-functional groups were retained, while well-developed porous and graphitic structures were simultaneously generated. The biochar composite exhibited 1781.81 and 202.68 mg/g maximum adsorption capabilities for tetracycline and ciprofloxacin, respectively, surpassing the capacities of individually molybdenum-doped and iron-doped biochars. The synergistic effects of molybdenum/iron oxides, oxygen-functional groups, and graphitic domains significantly enhanced adsorption through combined mechanisms including hydrogen bonding, metal complexation, cation exchange, electrostatic interactions, and electron donor–acceptor interactions. Furthermore, the composite displayed high adsorption capacities for other tetracycline and fluoroquinolone antibiotics as well. The proposed oxidation-mediated method enables simultaneous introduction of oxygen functional groups and homogeneous metal oxide dispersion in biochar, yielding superior adsorption performance.
{"title":"Oxidation-controlled doping of molybdenum/iron oxides assisted by reflux for enhancing the adsorption capacity of biochar toward tetracyclines and fluoroquinolones","authors":"Borui Yang, Xiaoyan Fu, Ahui Sun, Kaili He, Keli Duan, Hongru Jiang, Jihui Li","doi":"10.1016/j.ces.2026.123499","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123499","url":null,"abstract":"Metal-doping has emerged as a powerful tool for upgrading the performance of biochar through the synergistic interaction between biochar and metal species. In this work, a controllable incorporation of iron and molybdenum oxides into biochar was achieved via reflux-assisted oxidation of rice straw with phosphomolybdic acid and ferric nitrate followed by pyrolysis to enhance its adsorption capability for tetracycline and fluoroquinolone antibiotics. Through reflux-assisted oxidation, oxygen-containing functional groups were introduced, enabling effective capture and immobilization of molybdenum/iron species. These species were then transformed into uniformly dispersed iron and molybdenum oxides during pyrolysis. Moreover, abundant oxygen-functional groups were retained, while well-developed porous and graphitic structures were simultaneously generated. The biochar composite exhibited 1781.81 and 202.68 mg/g maximum adsorption capabilities for tetracycline and ciprofloxacin, respectively, surpassing the capacities of individually molybdenum-doped and iron-doped biochars. The synergistic effects of molybdenum/iron oxides, oxygen-functional groups, and graphitic domains significantly enhanced adsorption through combined mechanisms including hydrogen bonding, metal complexation, cation exchange, electrostatic interactions, and electron donor–acceptor interactions. Furthermore, the composite displayed high adsorption capacities for other tetracycline and fluoroquinolone antibiotics as well. The proposed oxidation-mediated method enables simultaneous introduction of oxygen functional groups and homogeneous metal oxide dispersion in biochar, yielding superior adsorption performance.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"36 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146098254","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 : 2026-02-01DOI: 10.1016/j.ces.2026.123484
Yan Zhang , Zhenyu Zhao , Yushan Guo , Jing Shi , Kaixu Shen , Hong Li , Jiawei Teng , Xin Gao
Microwave technology can accelerate zeolite crystallization, thereby reducing synthesis time and energy consumption. However, there is little quantitative information on the underlying micro-mechanisms of the acceleration effect, thus hindering the rational design of microwave-assisted ZSM-5 synthesis processes. Therefore, this study elucidated the mechanism of microwave-accelerated ZSM-5 crystallization by developing a real-time Raman-based monitoring method for temperature-dependent kinetic analysis. ZSM-5 samples prepared via conventional hydrothermal method and microwave heating were compared, with the crystallization process divided into nucleation and crystal-growth stages for kinetic analysis. Combined with dielectric spectroscopy characterization, the regulation of microwave-induced acceleration was revealed, followed by the establishment and isothermal experimental validation of a theoretical model to describe microwave-selective heating effects. The results show that to achieve the target crystallinity of 95%, the conventional heating method requires 110 min, while microwave heating shortens this time to 40 min. Microwave acceleration primarily enhances the pre-exponential factor of the crystallization process, which can be attributed to the selective promotion of molecular kinetic energy in ionic precursors, highlighting the effects of ionic concentration and microwave field intensity. A 1.5-fold increase in ionic content enhances ionic migration by 28.6%, shortening nucleation time from 25 min to 14 min. Furthermore, increasing the microwave electric field from 0.34 V/m to 0.60 V/m raises the nucleation rate from 0.033 min−1 to 0.071 min−1. The mechanistic insights into microwave-accelerated ZSM-5 crystallization, along with the developed kinetic monitoring method and quantitative model, provide theoretical support for the development of large-scale microwave-assisted zeolite synthesis processes.
{"title":"Theoretical modelling and kinetic analysis on microwave accelerated crystallization of ZSM-5","authors":"Yan Zhang , Zhenyu Zhao , Yushan Guo , Jing Shi , Kaixu Shen , Hong Li , Jiawei Teng , Xin Gao","doi":"10.1016/j.ces.2026.123484","DOIUrl":"10.1016/j.ces.2026.123484","url":null,"abstract":"<div><div>Microwave technology can accelerate zeolite crystallization, thereby reducing synthesis time and energy consumption. However, there is little quantitative information on the underlying micro-mechanisms of the acceleration effect, thus hindering the rational design of microwave-assisted ZSM-5 synthesis processes. Therefore, this study elucidated the mechanism of microwave-accelerated ZSM-5 crystallization by developing a real-time Raman-based monitoring method for temperature-dependent kinetic analysis. ZSM-5 samples prepared via conventional hydrothermal method and microwave heating were compared, with the crystallization process divided into nucleation and crystal-growth stages for kinetic analysis. Combined with dielectric spectroscopy characterization, the regulation of microwave-induced acceleration was revealed, followed by the establishment and isothermal experimental validation of a theoretical model to describe microwave-selective heating effects. The results show that to achieve the target crystallinity of 95%, the conventional heating method requires 110 min, while microwave heating shortens this time to 40 min. Microwave acceleration primarily enhances the pre-exponential factor of the crystallization process, which can be attributed to the selective promotion of molecular kinetic energy in ionic precursors, highlighting the effects of ionic concentration and microwave field intensity. A 1.5-fold increase in ionic content enhances ionic migration by 28.6%, shortening nucleation time from 25 min to 14 min. Furthermore, increasing the microwave electric field from 0.34 V/m to 0.60 V/m raises the nucleation rate from 0.033 min<sup>−1</sup> to 0.071 min<sup>−1</sup>. The mechanistic insights into microwave-accelerated ZSM-5 crystallization, along with the developed kinetic monitoring method and quantitative model, provide theoretical support for the development of large-scale microwave-assisted zeolite synthesis processes.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123484"},"PeriodicalIF":4.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146098317","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 : 2026-02-01DOI: 10.1016/j.ces.2026.123500
Omar Boualam, Mustapha El Gouri, Abdelhak Kherbeche, Abdellah Addaou, Ali Laajeb
The contamination of water by dyes and pharmaceutical compounds represents a major environmental challenge, requiring efficient and economically viable processes for their elimination. In this study, the BiVO4@Illite–Chitosan hybrid catalyst (BV@I-C) was evaluated for the degradation of malachite green (MG, 50 mg/L) at a concentration of 1 g/L in 1 L of water. The process made it possible to achieve a degradation yield of 97.22 % in 120 min, demonstrating the effectiveness of the catalyst. Scavenger tests were carried out to identify the active reactive species, revealing the preponderant role of hydroxyl and superoxide radicals in the photocatalytic mechanism. The economic analysis has shown that the cost of using the catalyst is very low ($0.09/L), and its reuse over five successive cycles makes it possible to further reduce the effective cost, making the process both fast, efficient, and economical. Finally, the germination tests confirmed the absence of phytotoxicity, guaranteeing the environmental safety of the treatment. These results highlight the potential of BV@I-C as a sustainable and safe catalyst for the treatment of water contaminated with organic pollutants, offering a practical solution for industrial and environmental applications.
{"title":"BiVO4@Illite–chitosane nanohybrid under visible light: a green, economical, and high-performance catalyst for fast malachite green degradation","authors":"Omar Boualam, Mustapha El Gouri, Abdelhak Kherbeche, Abdellah Addaou, Ali Laajeb","doi":"10.1016/j.ces.2026.123500","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123500","url":null,"abstract":"The contamination of water by dyes and pharmaceutical compounds represents a major environmental challenge, requiring efficient and economically viable processes for their elimination. In this study, the BiVO<ce:inf loc=\"post\">4</ce:inf>@Illite–Chitosan hybrid catalyst (BV@I-C) was evaluated for the degradation of malachite green (MG, 50 mg/L) at a concentration of 1 g/L in 1 L of water. The process made it possible to achieve a degradation yield of 97.22 % in 120 min, demonstrating the effectiveness of the catalyst. Scavenger tests were carried out to identify the active reactive species, revealing the preponderant role of hydroxyl and superoxide radicals in the photocatalytic mechanism. The economic analysis has shown that the cost of using the catalyst is very low ($0.09/L), and its reuse over five successive cycles makes it possible to further reduce the effective cost, making the process both fast, efficient, and economical. Finally, the germination tests confirmed the absence of phytotoxicity, guaranteeing the environmental safety of the treatment. These results highlight the potential of BV@I-C as a sustainable and safe catalyst for the treatment of water contaminated with organic pollutants, offering a practical solution for industrial and environmental applications.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"79 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146098314","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}
Jet impact-negative pressure reactors (JI-NPRs) exhibit intense turbulent flow and complex gas–liquid interfacial dynamics under negative pressure conditions. Conventional computational fluid dynamics (CFD) methods are often limited by poor convergence and high computational expense, which renders accurate, dynamic tracking of two-phase interfaces and flow field prediction a long-standing challenge. To address these issues, an intelligent predictive framework that integrates data augmentation (DA), the whale optimization algorithm (WOA), and convolutional neural networks (CNNs) is proposed. This model is trained on CFD-generated flow field data to achieve efficient and high-accuracy prediction of key field variables, including volume fraction, pressure, and velocity. The proposed framework demonstrates significant improvements in predictive performance. The root mean square error (RMSE) of the volume fraction was reduced approximately by 98%, while the prediction error remained below 5% for 93∼95 s. Moreover, the model maintains excellent predictive accuracy in tests with varying inlet flow velocities. These results confirm its strong generalization capability and engineering practicality for computations in dynamic multiphase flow fields.
{"title":"Intelligent prediction of gas-liquid two-phase flow fields in jet impact negative pressure reactors: An integrated DA-WOA-CNN framework based on CFD","authors":"Ping Xu, Xinyue Liao, Facheng Qiu, Zhiliang Cheng, Wensheng Li, Zuohua Liu","doi":"10.1016/j.ces.2026.123495","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123495","url":null,"abstract":"Jet impact-negative pressure reactors (JI-NPRs) exhibit intense turbulent flow and complex gas–liquid interfacial dynamics under negative pressure conditions. Conventional computational fluid dynamics (CFD) methods are often limited by poor convergence and high computational expense, which renders accurate, dynamic tracking of two-phase interfaces and flow field prediction a long-standing challenge. To address these issues, an intelligent predictive framework that integrates data augmentation (DA), the whale optimization algorithm (WOA), and convolutional neural networks (CNNs) is proposed. This model is trained on CFD-generated flow field data to achieve efficient and high-accuracy prediction of key field variables, including volume fraction, pressure, and velocity. The proposed framework demonstrates significant improvements in predictive performance. The root mean square error (RMSE) of the volume fraction was reduced approximately by 98%, while the prediction error remained below 5% for 93∼95 s. Moreover, the model maintains excellent predictive accuracy in tests with varying inlet flow velocities. These results confirm its strong generalization capability and engineering practicality for computations in dynamic multiphase flow fields.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"98 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146098315","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 : 2026-02-01DOI: 10.1016/j.ces.2026.123492
Jikai Lu, Bingyan Hou, Jian Zhao, Ning Mei
The CO2 emission from boiler combustion accelerates the greenhouse effect, and it is essential to reduce CO2 emissions from their sources to decelerate climate change and mitigate environmental pollution. Inspired by the high concentration of CO2 in the boiler flue gas, this study conducted experiments using TG/DTG–Py–GC/MS and Aspen Plus simulation to investigate the pyrolysis characteristics and product analysis of rice husks under a simplified boiler flue gas environment with N2/CO2 atmosphere. The TG curves maintained a consistent shape, while the DTGmax increased from −1.83 wt%·min−1 to −2.72 wt%·min−1, indicating that the addition of CO2 did not hinder the decomposition of organic components, but accelerated the reaction process in the pyrolysis active zone. And the lower heating rates can reduce the residual mass of reactants. The TG and DTG curves suggested that as the heating rate escalated, both T0 and the Tp shifted towards higher values. This phenomenon can be attributed to the delayed heat exchange between the reactants and the surrounding gas. Pyrolysis experiments of rice husk at 873.15 K were conducted using a fixed-bed pyrolyser. The results of gas analysis show that when the pyrolysis atmosphere contains CO2, the unit gas output increases by 112.40–141.61%. The light fractions were the biomass tarprimary components, with an average molecular weight of 115.15 g·mol−1. The Aspen Plus simulation results providing valuable support for the study of the pyrolysis process of other biomass resources. This study contributed to the theoretical foundation for the efficient and clean utilization of rice husks.
{"title":"Carbon utilization in biomass: Kinetic characteristics and product analysis of rice husk pyrolysis under a simplified boiler flue gas environment with N2/CO2 atmosphere","authors":"Jikai Lu, Bingyan Hou, Jian Zhao, Ning Mei","doi":"10.1016/j.ces.2026.123492","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123492","url":null,"abstract":"The CO<ce:inf loc=\"post\">2</ce:inf> emission from boiler combustion accelerates the greenhouse effect, and it is essential to reduce CO<ce:inf loc=\"post\">2</ce:inf> emissions from their sources to decelerate climate change and mitigate environmental pollution. Inspired by the high concentration of CO<ce:inf loc=\"post\">2</ce:inf> in the boiler flue gas, this study conducted experiments using TG/DTG–Py–GC/MS and Aspen Plus simulation to investigate the pyrolysis characteristics and product analysis of rice husks under a simplified boiler flue gas environment with N<ce:inf loc=\"post\">2</ce:inf>/CO<ce:inf loc=\"post\">2</ce:inf> atmosphere. The TG curves maintained a consistent shape, while the DTG<ce:inf loc=\"post\">max</ce:inf> increased from −1.83 wt%·min<ce:sup loc=\"post\">−1</ce:sup> to −2.72 wt%·min<ce:sup loc=\"post\">−1</ce:sup>, indicating that the addition of CO<ce:inf loc=\"post\">2</ce:inf> did not hinder the decomposition of organic components, but accelerated the reaction process in the pyrolysis active zone. And the lower heating rates can reduce the residual mass of reactants. The TG and DTG curves suggested that as the heating rate escalated, both T<ce:inf loc=\"post\">0</ce:inf> and the T<ce:inf loc=\"post\">p</ce:inf> shifted towards higher values. This phenomenon can be attributed to the delayed heat exchange between the reactants and the surrounding gas. Pyrolysis experiments of rice husk at 873.15 K were conducted using a fixed-bed pyrolyser. The results of gas analysis show that when the pyrolysis atmosphere contains CO<ce:inf loc=\"post\">2</ce:inf>, the unit gas output increases by 112.40–141.61%. The light fractions were the biomass tarprimary components, with an average molecular weight of 115.15 g·mol<ce:sup loc=\"post\">−1</ce:sup>. The Aspen Plus simulation results providing valuable support for the study of the pyrolysis process of other biomass resources. This study contributed to the theoretical foundation for the efficient and clean utilization of rice husks.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"41 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146098316","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 : 2026-01-31DOI: 10.1016/j.ces.2026.123486
Ruijun Wang , Zhen Dong , Hui Wang , Yongbin Zou , Huaqi Zhang , Xue Hao , Yuan Gao , Zhiwen Ye , Hongxun Hao
1,2-Di(1′H-[1,5′-bitetrazol]-5-yl)diazene (DBD) is considered a promising high-energy, nitrogen-rich material. However, its practical utilization is limited by low solubility and insufficient understanding of its thermodynamic behavior. To address this, the solid–liquid equilibrium of DBD was examined in four pure solvents (water, acetonitrile, acetone, and 1,4-dioxane) and three binary solvent systems (with water as the anti-solvent) from 278.15 to 318.15 K using gravimetric method. The van’t Hoff, modified Apelblat, Yaws, GCM, and Jouyban-Acree models all yielded excellent correlations with the experimentally determined solubility data of DBD, among which the modified Apelblat model stood out with superior performance. A multi-technique approach was employed to unravel the molecular mechanisms. Hirshfeld surface analysis identified the preferential spatial contacts within the crystal structure, while molecular electrostatic potential (ESP) analysis exhibited the surface charge characteristics relevant to solute–solvent interactions. Combined DFT/IGMH/AIM analysis elucidated the dissolution mechanism: water solvent effectively disrupts solute–solute binding but demands high reorganization energy. Mixed solvents, on the other hand, optimize this energy balance, thereby creating a superior solubilizing environment. Molecular dynamics simulations revealed that the maximum solubility of DBD in binary water-organic solvent systems occurs at specific mixing ratios. This maximum is directly linked to the peak in solute–solvent interaction energy, as evidenced by its primary dependence on optimized hydrogen bonding and van der Waals interactions. This finding establishes a coherent framework linking macroscopic thermodynamics to microscopic molecular interactions, thereby affording fundamental insights for the practical optimization of DBD.
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