Selective capture of structurally diverse molecules remains a major challenge in chemical separations. Here, we introduce dual-acidic deep eutectic solvents (DESs) in which Lewis acids modulate the Brønsted acidity, creating a synergistic environment for the simultaneous extraction of basic and non-basic nitrogen-containing molecules. Brønsted sites, activated by adjacent Lewis centers, preferentially bind basic heterocycles, while the Lewis sites coordinate with non-basic species, achieving unprecedented extraction efficiencies. Mechanistic studies combining FT-IR spectroscopy, density functional theory, and molecular electrostatic potential analysis reveal that proton transfer, Lewis acid–base coordination, and π–cation interactions collectively govern selective recognition. This dual-acidic design strategy is generalizable across different LA-metal DES compositions and robust against competing chemical species. Our findings demonstrate a rational approach to fine-tune cooperative acid functionalities, establishing a versatile platform for selective molecular capture and separations beyond conventional single-acid systems.
{"title":"Acidity modulation mechanisms governing selective extraction of nitrogen heterocycles in dual-acid DESs","authors":"Shaojie Ma, Bangzhu Wang, Weiming Zhai, Xinyu Liu, Linlin Chen, Yanhong Chao, Hongping Li, Huaming Li, Peiwen Wu, Wenshuai Zhu, Chunming Xu","doi":"10.1002/aic.70323","DOIUrl":"https://doi.org/10.1002/aic.70323","url":null,"abstract":"Selective capture of structurally diverse molecules remains a major challenge in chemical separations. Here, we introduce dual-acidic deep eutectic solvents (DESs) in which Lewis acids modulate the Brønsted acidity, creating a synergistic environment for the simultaneous extraction of basic and non-basic nitrogen-containing molecules. Brønsted sites, activated by adjacent Lewis centers, preferentially bind basic heterocycles, while the Lewis sites coordinate with non-basic species, achieving unprecedented extraction efficiencies. Mechanistic studies combining FT-IR spectroscopy, density functional theory, and molecular electrostatic potential analysis reveal that proton transfer, Lewis acid–base coordination, and π–cation interactions collectively govern selective recognition. This dual-acidic design strategy is generalizable across different LA-metal DES compositions and robust against competing chemical species. Our findings demonstrate a rational approach to fine-tune cooperative acid functionalities, establishing a versatile platform for selective molecular capture and separations beyond conventional single-acid systems.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"56 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147368519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Precise construction of titanium active sites, in particular synergistic TiO4 and TiO6 sites within the titanium silicalite-1 (TS-1) framework is a fundamental challenge in zeolite catalysis. Herein, we develop a Ti–N ligand-directed strategy to regulate the condensation pathways of Ti species. By in situ coordinating Ti species with N atoms in amino acids, the formed Ti–N ligands suppressed self-condensation of Ti(OH)4, directing the formation of TiO4/TiO6 synergistic active sites. Through characterizations and DFT calculation, we demonstrate that the acid dissociation constant of amino acids governs the strength of Ti–N ligands and thus suppresses the self-condensation of Ti(OH)4, thereby modulating Ti coordination environment. Consequently, the TS-1 with optimized TiO4/TiO6 synergistic active sites exhibits exceptional performance in the epoxidation of 1-butene, achieving 99.5% selectivity toward 1,2-epoxybutane with a 99.0% hydrogen peroxide utilization efficiency. This work paves a ligand-assisted strategy in the rational design of active sites in TS-1 catalysts at the molecular level.
{"title":"Ti–N ligand-directed tunable TiO4/TiO6 active sites in TS-1 for enhanced olefin epoxidation performance","authors":"Sheng He, Juncong Yuan, Yaqi Dong, Ranfei Fu, Lishuang Ma, Yiwu Lu, Feng Qiu, Shujie Sun, Chaohe Yang, De Chen, Xiang Feng","doi":"10.1002/aic.70327","DOIUrl":"https://doi.org/10.1002/aic.70327","url":null,"abstract":"Precise construction of titanium active sites, in particular synergistic TiO<sub>4</sub> and TiO<sub>6</sub> sites within the titanium silicalite-1 (TS-1) framework is a fundamental challenge in zeolite catalysis. Herein, we develop a Ti–N ligand-directed strategy to regulate the condensation pathways of Ti species. By in situ coordinating Ti species with N atoms in amino acids, the formed Ti–N ligands suppressed self-condensation of Ti(OH)<sub>4</sub>, directing the formation of TiO<sub>4</sub>/TiO<sub>6</sub> synergistic active sites. Through characterizations and DFT calculation, we demonstrate that the acid dissociation constant of amino acids governs the strength of Ti–N ligands and thus suppresses the self-condensation of Ti(OH)<sub>4</sub>, thereby modulating Ti coordination environment. Consequently, the TS-1 with optimized TiO<sub>4</sub>/TiO<sub>6</sub> synergistic active sites exhibits exceptional performance in the epoxidation of 1-butene, achieving 99.5% selectivity toward 1,2-epoxybutane with a 99.0% hydrogen peroxide utilization efficiency. This work paves a ligand-assisted strategy in the rational design of active sites in TS-1 catalysts at the molecular level.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"1 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147371376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Zhaolong Wang, Tao Wang, Siyu Yi, Jianjian Yi, Zhao Mo, Xingwang Zhu, Mengxia Ji, Jinman Yang, Hui Xu, Xiaojie She
Electrocatalytic CO2 methanation is a promising strategy for renewable energy storage but remains limited by low selectivity and insufficient stability under industrially relevant conditions. Here, a confined Cu atom-cluster catalyst anchored on a nitrogen-rich carbon framework (Cu AC/NC) is reported, synthesized via a scalable supramolecular precursor strategy that precisely controls Cu aggregation at the atomic-cluster scale. In a flow-cell configuration, Cu AC/NC achieves a CH4 Faradaic efficiency of ~70% with a partial current density of 316.1 mA cm−2. In situ spectroscopic analyses reveal that cluster confinement tailors the local reaction microenvironment, facilitating *CO protonation and deep hydrogenation of CO2. Deactivation mechanisms in alkaline and acidic electrolytes, as well as under pulsed electrolysis, are systematically examined. By balancing activity and stability, a pure-H2O-fed system is identified, enabling stable, carbonate-free operation in scalable membrane electrode assemblies while sustaining methane production at engineering-relevant current density.
电催化二氧化碳甲烷化是一种很有前途的可再生能源存储策略，但在工业相关条件下，其选择性低，稳定性不足。本文报道了一种固定在富氮碳骨架上的Cu原子簇催化剂（Cu AC/NC），该催化剂通过可扩展的超分子前体策略合成，可精确控制Cu在原子簇尺度上的聚集。在流动电池结构中，Cu AC/NC在电流密度为316.1 mA cm−2的情况下，CH4法拉第效率可达70%。原位光谱分析表明，簇限制调整了局部反应微环境，促进了CO的质子化和CO2的深度加氢。失活机制在碱性和酸性电解质，以及脉冲电解下，系统地检查。通过平衡活性和稳定性，确定了纯h2o供气系统，在可扩展的膜电极组件中实现稳定、无碳化物的运行，同时保持工程相关电流密度下的甲烷产量。
{"title":"Stable CO2 electroreduction to CH4 at an engineering-relevant scale enabled by confined Cu nanoclusters","authors":"Zhaolong Wang, Tao Wang, Siyu Yi, Jianjian Yi, Zhao Mo, Xingwang Zhu, Mengxia Ji, Jinman Yang, Hui Xu, Xiaojie She","doi":"10.1002/aic.70330","DOIUrl":"https://doi.org/10.1002/aic.70330","url":null,"abstract":"Electrocatalytic CO<sub>2</sub> methanation is a promising strategy for renewable energy storage but remains limited by low selectivity and insufficient stability under industrially relevant conditions. Here, a confined Cu atom-cluster catalyst anchored on a nitrogen-rich carbon framework (Cu AC/NC) is reported, synthesized via a scalable supramolecular precursor strategy that precisely controls Cu aggregation at the atomic-cluster scale. In a flow-cell configuration, Cu AC/NC achieves a CH<sub>4</sub> Faradaic efficiency of ~70% with a partial current density of 316.1 mA cm<sup>−2</sup>. In situ spectroscopic analyses reveal that cluster confinement tailors the local reaction microenvironment, facilitating *CO protonation and deep hydrogenation of CO<sub>2</sub>. Deactivation mechanisms in alkaline and acidic electrolytes, as well as under pulsed electrolysis, are systematically examined. By balancing activity and stability, a pure-H<sub>2</sub>O-fed system is identified, enabling stable, carbonate-free operation in scalable membrane electrode assemblies while sustaining methane production at engineering-relevant current density.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"9 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147371377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xuexue Dong, Benhuan Xu, Jian Tian, Bo Jiang, Yu Deng, Bin Chen, Yixin Li, Gen Li, Guowu Zhan
Selective deoxygenation of fatty acids to diesel-range alkanes without carbon-chain shortening is essential for sustainable biomass upgrading, but high selectivity remains challenging by competing decarbonylation/decarboxylation pathways. Here, a Re/In2O3 featuring Re single atoms and ReO3 clusters was synthesized for the hydrodeoxygenation of stearic acid. In contrast to In2O3, which primarily yields 1-octadecanol (93.1% selectivity) with minimal n-octadecane (1.2% selectivity), the optimized Re/In2O3 catalyst achieves 100% selectivity diesel-range alkanes (>85% n-octadecane). Isotopic labeling, in situ spectroscopy, and kinetic analyses reveal Re-induced synergy: ReO3 enhance H2 dissociation, while Re single atoms promote bidentate adsorption of fatty acids, and oxygen vacancies in In2O3 facilitate selective C–O bond cleavage. This multifunctional synergy suppresses C–C bond scission and significantly lowers the apparent activation energy for hydrodeoxygenation by 36.5 kJ·mol−1. The catalyst exhibits broad applicability across diverse carboxylic acids, including unsaturated and aromatic substrates, underscoring its potential for efficient biomass utilization.
{"title":"Dual-site Re/In2O3 enables selective hydrodeoxygenation of fatty acids via suppressed decarbonylation","authors":"Xuexue Dong, Benhuan Xu, Jian Tian, Bo Jiang, Yu Deng, Bin Chen, Yixin Li, Gen Li, Guowu Zhan","doi":"10.1002/aic.70304","DOIUrl":"https://doi.org/10.1002/aic.70304","url":null,"abstract":"Selective deoxygenation of fatty acids to diesel-range alkanes without carbon-chain shortening is essential for sustainable biomass upgrading, but high selectivity remains challenging by competing decarbonylation/decarboxylation pathways. Here, a Re/In<sub>2</sub>O<sub>3</sub> featuring Re single atoms and ReO<sub>3</sub> clusters was synthesized for the hydrodeoxygenation of stearic acid. In contrast to In<sub>2</sub>O<sub>3</sub>, which primarily yields 1-octadecanol (93.1% selectivity) with minimal n-octadecane (1.2% selectivity), the optimized Re/In<sub>2</sub>O<sub>3</sub> catalyst achieves 100% selectivity diesel-range alkanes (>85% n-octadecane). Isotopic labeling, in situ spectroscopy, and kinetic analyses reveal Re-induced synergy: ReO<sub>3</sub> enhance H<sub>2</sub> dissociation, while Re single atoms promote bidentate adsorption of fatty acids, and oxygen vacancies in In<sub>2</sub>O<sub>3</sub> facilitate selective C–O bond cleavage. This multifunctional synergy suppresses C–C bond scission and significantly lowers the apparent activation energy for hydrodeoxygenation by 36.5 kJ·mol<sup>−1</sup>. The catalyst exhibits broad applicability across diverse carboxylic acids, including unsaturated and aromatic substrates, underscoring its potential for efficient biomass utilization.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"81 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147371378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Bingyan Wang, Menglong Zhao, Yuhan Guo, Hong Zhang, Jiahao Cao, Jie Han, Kai Cui, Wenfang Cai, Kun Guo
Coupling water electrolysis with hydrogen-oxidizing bacteria (HOB) fermentation represents a promising strategy for sustainable polyhydroxybutyrate (PHB) production and CO2 mitigation. In this study, a novel PHB-producing HOB consortium dominated by Acinetobacter was selectively enriched in a custom-designed gas-lift bioreactor supplied with electrolytic H2 and O2. The effects of nitrogen limitation, oxygen limitation, and combined nitrogen–oxygen dual limitation on PHB accumulation were systematically investigated. Results demonstrated that oxygen limitation more effectively promoted PHB accumulation compared to nitrogen limitation, while dual limitation yielded the highest PHB content (55.65% of CDW), comparable to pure cultures. Structural and compositional analyses verified successful PHB biosynthesis. Compared with reported pure and engineered strains, the enriched PHB-HOB community exhibited enhanced adaptability, lower cultivation costs, and promising scalability. These findings highlight the potential of mixed HOB consortia as an efficient and sustainable platform for PHB production from CO2, offering valuable insights into electricity-driven carbon capture and biopolymer synthesis.
{"title":"Electricity-driven CO2-to-PHB conversion via enriched hydrogen-oxidizing bacterial consortia in a gas-lift bioreactor","authors":"Bingyan Wang, Menglong Zhao, Yuhan Guo, Hong Zhang, Jiahao Cao, Jie Han, Kai Cui, Wenfang Cai, Kun Guo","doi":"10.1002/aic.70300","DOIUrl":"https://doi.org/10.1002/aic.70300","url":null,"abstract":"Coupling water electrolysis with hydrogen-oxidizing bacteria (HOB) fermentation represents a promising strategy for sustainable polyhydroxybutyrate (PHB) production and CO<sub>2</sub> mitigation. In this study, a novel PHB-producing HOB consortium dominated by <i>Acinetobacter</i> was selectively enriched in a custom-designed gas-lift bioreactor supplied with electrolytic H<sub>2</sub> and O<sub>2</sub>. The effects of nitrogen limitation, oxygen limitation, and combined nitrogen–oxygen dual limitation on PHB accumulation were systematically investigated. Results demonstrated that oxygen limitation more effectively promoted PHB accumulation compared to nitrogen limitation, while dual limitation yielded the highest PHB content (55.65% of CDW), comparable to pure cultures. Structural and compositional analyses verified successful PHB biosynthesis. Compared with reported pure and engineered strains, the enriched PHB-HOB community exhibited enhanced adaptability, lower cultivation costs, and promising scalability. These findings highlight the potential of mixed HOB consortia as an efficient and sustainable platform for PHB production from CO<sub>2</sub>, offering valuable insights into electricity-driven carbon capture and biopolymer synthesis.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"29 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147368518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Understanding how viscosity modulates chaotic dynamics in microfluidic systems has remained elusive, despite its importance for high-viscosity mixing. This study investigates viscosity-dependent chaos and mixing in an oscillating feedback micromixer (OFM) through experiments and simulations. Systematic Reynolds-number correlations reveal that feedback intensity, vorticity, deformation, vortex distortion, and helicity all follow unified inertia-dominated scaling laws, indicating a common chaotic evolution mechanism linked with viscosity. Attractor reconstruction and Lyapunov analysis demonstrate the viscosity tolerance of the chaotic state, showing only a moderate attenuation of chaotic intensity once chaos is established. Within the chaotic regime, multiscale mixing metrics (mixing efficiency and norm, micromixing time) show consistent Reynolds-number-dependent scaling-law behavior, with mixing efficiency and micromixing time sharing an exponent of about 0.25. These results establish a unified viscosity-mediated Reynolds linkage among secondary flows, chaotic advection, and multiscale mixing, clarifying that viscosity primarily shifts the transition threshold while inertially intensified chaos governs mixing performance.
{"title":"Deciphering viscosity-driven mechanisms governing chaotic flow dynamics and mixing efficiency in micromixers","authors":"Shi-Xiao Wei, Ting-Liang Xie, Shuang-Feng Yin","doi":"10.1002/aic.70344","DOIUrl":"https://doi.org/10.1002/aic.70344","url":null,"abstract":"Understanding how viscosity modulates chaotic dynamics in microfluidic systems has remained elusive, despite its importance for high-viscosity mixing. This study investigates viscosity-dependent chaos and mixing in an oscillating feedback micromixer (OFM) through experiments and simulations. Systematic Reynolds-number correlations reveal that feedback intensity, vorticity, deformation, vortex distortion, and helicity all follow unified inertia-dominated scaling laws, indicating a common chaotic evolution mechanism linked with viscosity. Attractor reconstruction and Lyapunov analysis demonstrate the viscosity tolerance of the chaotic state, showing only a moderate attenuation of chaotic intensity once chaos is established. Within the chaotic regime, multiscale mixing metrics (mixing efficiency and norm, micromixing time) show consistent Reynolds-number-dependent scaling-law behavior, with mixing efficiency and micromixing time sharing an exponent of about 0.25. These results establish a unified viscosity-mediated Reynolds linkage among secondary flows, chaotic advection, and multiscale mixing, clarifying that viscosity primarily shifts the transition threshold while inertially intensified chaos governs mixing performance.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"81 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147371532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jie Yu, Haolin Cheng, Yan Fu, Jinli Zhang, Jiangjiexing Wu
Stabilizing oxygen evolution catalysts under high-current-density operation remains a key challenge for alkaline water electrolysis, where reaction kinetics, mass transport, and structural degradation are strongly coupled. Herein, we report a SiO2-modified NiFeOOH electrocatalyst that enables sustained oxygen evolution via the oxide path mechanism (OPM) by concurrent regulation of surface structure and electronic states. Silicon incorporation reconstructs surface topography and stabilizes high-valence Ni/Fe active sites, while mitigating gas-bubble accumulation and metal dissolution under demanding conditions. Operando spectroscopic combined with density functional theory calculations reveal that Si modulation lowers the energetic barrier for direct OO coupling along the OPM pathway and suppresses degradation pathways. The catalyst delivers an overpotential of 300 mV at 500 mA·cm−2 with stable operation for over 120 h, achieving overall water splitting at 1.74 and 1.87 V in a membrane flow cell. This works provides engineering insights into stabilizing oxide-pathway electrocatalysis under high-rate electrolysis.
{"title":"Silicon-modulated NiFeOOH enables stable oxide-pathway oxygen evolution under high-current-density operation","authors":"Jie Yu, Haolin Cheng, Yan Fu, Jinli Zhang, Jiangjiexing Wu","doi":"10.1002/aic.70333","DOIUrl":"https://doi.org/10.1002/aic.70333","url":null,"abstract":"Stabilizing oxygen evolution catalysts under high-current-density operation remains a key challenge for alkaline water electrolysis, where reaction kinetics, mass transport, and structural degradation are strongly coupled. Herein, we report a SiO<sub>2</sub>-modified NiFeOOH electrocatalyst that enables sustained oxygen evolution via the oxide path mechanism (OPM) by concurrent regulation of surface structure and electronic states. Silicon incorporation reconstructs surface topography and stabilizes high-valence Ni/Fe active sites, while mitigating gas-bubble accumulation and metal dissolution under demanding conditions. Operando spectroscopic combined with density functional theory calculations reveal that Si modulation lowers the energetic barrier for direct O<span></span>O coupling along the OPM pathway and suppresses degradation pathways. The catalyst delivers an overpotential of 300 mV at 500 mA·cm<sup>−2</sup> with stable operation for over 120 h, achieving overall water splitting at 1.74 and 1.87 V in a membrane flow cell. This works provides engineering insights into stabilizing oxide-pathway electrocatalysis under high-rate electrolysis.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"45 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147368517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yaxiong Yu, Feng Lu, Lin Chai, Jun Xue, Fei Wei, Chenxi Zhang
A continuum particle–wall heat transfer model is essential for continuum simulations of gas–solid fluidized beds, yet models applicable to polydisperse systems remain lacking. In this study, a modified version of the Rong and Horio discrete element method (DEM) particle–fluid–particle/wall heat transfer model was proposed by incorporating particle thermal conductivity. The modified DEM model accurately predicts the effective thermal conductivity in an experimental packed bed. Based on computational fluid dynamics–discrete element method data, a continuum particle–wall heat transfer model was developed for monodisperse systems and successfully extended to polydisperse systems by introducing a volume-averaged particle size. Additionally, a theoretical expression was established to predict the contribution of each particle component to the overall heat transfer coefficient in polydisperse beds. The model predictions agree well with simulation results, especially at relatively low fines contents (<15%). This work provides a reliable particle–wall heat transfer model for continuum simulations of polydisperse fluidized beds.
连续介质颗粒壁传热模型是气固流化床连续介质模拟的必要条件，但目前还缺乏适用于多分散系统的模型。本研究提出了一种改进的Rong and Horio离散元法（DEM）颗粒-流体-颗粒/壁面传热模型，加入了颗粒导热系数。改进的DEM模型能准确地预测实验充填床的有效导热系数。基于计算流体力学-离散元法数据，建立了单分散系统的连续颗粒-壁面传热模型，并通过引入体积平均粒径成功推广到多分散系统。此外，建立了一个理论表达式来预测各颗粒组分对多分散床层总传热系数的贡献。模型预测结果与模拟结果吻合较好，特别是在相对较低的细粒含量（<15%）下。为多分散流化床的连续模拟提供了可靠的颗粒壁传热模型。
{"title":"A continuum particle–wall heat transfer model for polydisperse fluidized beds","authors":"Yaxiong Yu, Feng Lu, Lin Chai, Jun Xue, Fei Wei, Chenxi Zhang","doi":"10.1002/aic.70338","DOIUrl":"https://doi.org/10.1002/aic.70338","url":null,"abstract":"A continuum particle–wall heat transfer model is essential for continuum simulations of gas–solid fluidized beds, yet models applicable to polydisperse systems remain lacking. In this study, a modified version of the Rong and Horio discrete element method (DEM) particle–fluid–particle/wall heat transfer model was proposed by incorporating particle thermal conductivity. The modified DEM model accurately predicts the effective thermal conductivity in an experimental packed bed. Based on computational fluid dynamics–discrete element method data, a continuum particle–wall heat transfer model was developed for monodisperse systems and successfully extended to polydisperse systems by introducing a volume-averaged particle size. Additionally, a theoretical expression was established to predict the contribution of each particle component to the overall heat transfer coefficient in polydisperse beds. The model predictions agree well with simulation results, especially at relatively low fines contents (<15%). This work provides a reliable particle–wall heat transfer model for continuum simulations of polydisperse fluidized beds.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"14 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147368520","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Designing organic dyes with precise spectral properties remains challenging despite their importance in downstream industries. This work introduces a machine learning framework (MMoE-CV, with MAEs <8 nm for absorption and <13 nm for emission) integrated with statistical analysis to uncover interpre- structure–property relationships. Experimental validation with newly synthesized thiadiazole derivatives confirms the model's high accuracy even for de novo compounds. Analysis of a library of 729 dye derivatives demonstrates that substituent effects are strongly modulated by both the parent chromophore scaffold and substitution position. This nuance is often overlooked in traditional design approaches. Statistical analysis reveals quantitative insights into these complex interactions, providing a novel rule framework for dye optimization. This approach bridges predictive power with chemical understanding, accelerating the discovery of functional organic dyes for applications in various areas and offering a new perspective on the integration of artificial intelligence in materials design and industrial implementation.
{"title":"Unlocking structure–property relationships in organic dyes with machine learning and statistics","authors":"Hao Wu, Zhiwei Yang, Haoyu Jiang, Qirui Yuan, Liangyin Zhao, Ran Tan, Lichun Dong, Chenyang Lu, Luxi Tan, Guanxin Zhang, Shayu Li","doi":"10.1002/aic.70318","DOIUrl":"https://doi.org/10.1002/aic.70318","url":null,"abstract":"Designing organic dyes with precise spectral properties remains challenging despite their importance in downstream industries. This work introduces a machine learning framework (MMoE-CV, with MAEs <8 nm for absorption and <13 nm for emission) integrated with statistical analysis to uncover interpre- structure–property relationships. Experimental validation with newly synthesized thiadiazole derivatives confirms the model's high accuracy even for de novo compounds. Analysis of a library of 729 dye derivatives demonstrates that substituent effects are strongly modulated by both the parent chromophore scaffold and substitution position. This nuance is often overlooked in traditional design approaches. Statistical analysis reveals quantitative insights into these complex interactions, providing a novel rule framework for dye optimization. This approach bridges predictive power with chemical understanding, accelerating the discovery of functional organic dyes for applications in various areas and offering a new perspective on the integration of artificial intelligence in materials design and industrial implementation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"4 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147360052","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ahmad Mohamadiyeh, Jeffrey Peakall, Michael Fairweather, Martyn Barnes, Timothy N. Hunter
This study investigates the erosion behavior and modeling of glass particle beds under impinging jet conditions, with a focus on particle size effects and the onset of cohesion. Ultrasonic profiling is implemented to scan and measure static crater profiles. Results indicate that particle size significantly affects crater dimensions, ring peak formation, and overall crater shape. The smallest glass particles (d50 = 35 μm) studied deviate from the trends in crater size, yield stress, and analytical modeling established using larger particles, indicating the onset of cohesion effects at this small particle size. The standard erosion parameter worked well for modeling cohesionless particles down to a certain size limit, beyond which cohesive forces become significant. A new parameter, Eτ based on particle critical shear stress, is introduced for erosion modeling in this study. The transition to cohesive behavior observed in the smallest glass particles is successfully accounted for using Eτ.
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