Zhiyi Xia, Xinchen Xiang, Xiang Chen, Yukun Qian, Chenning Tao, Ying Li, Chuanmin Huang, Li Xin, Dan Lu, Zhikan Yao, Lin Zhang
Charged organic molecules (COMs) are widely used but persistent contaminants that pose risks to ecosystems and human health. Nanofiltration (NF) offers a promising solution, yet existing membranes often fall short in effectively removing COMs due to limited quantitative understanding of electrostatic interactions in the separation mechanism. In this study, a physics-based electrostatic interaction model was developed by integrating Coulomb's law to quantify interaction forces, Gauss's law to describe the electric field of charged membranes, and the Henderson–Hasselbalch equation to relate the ionization of surface groups and solutes to their charge densities. The model quantitatively links membrane and solute charge states to electrostatic interaction strength and was validated through rejection experiments, yielding a correlation coefficient of −0.857. It demonstrates robust predictive capability for NF performance and guides membrane charge design to enhance targeted COM removal.
{"title":"Quantitative analysis of electrostatic interactions in nanofiltration for charged organic molecules removal","authors":"Zhiyi Xia, Xinchen Xiang, Xiang Chen, Yukun Qian, Chenning Tao, Ying Li, Chuanmin Huang, Li Xin, Dan Lu, Zhikan Yao, Lin Zhang","doi":"10.1002/aic.70282","DOIUrl":"https://doi.org/10.1002/aic.70282","url":null,"abstract":"Charged organic molecules (COMs) are widely used but persistent contaminants that pose risks to ecosystems and human health. Nanofiltration (NF) offers a promising solution, yet existing membranes often fall short in effectively removing COMs due to limited quantitative understanding of electrostatic interactions in the separation mechanism. In this study, a physics-based electrostatic interaction model was developed by integrating Coulomb's law to quantify interaction forces, Gauss's law to describe the electric field of charged membranes, and the Henderson–Hasselbalch equation to relate the ionization of surface groups and solutes to their charge densities. The model quantitatively links membrane and solute charge states to electrostatic interaction strength and was validated through rejection experiments, yielding a correlation coefficient of −0.857. It demonstrates robust predictive capability for NF performance and guides membrane charge design to enhance targeted COM removal.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"27 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135305","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}
Fei Zhao, Bin Jiang, Qinghua Liu, Yongqiang Cheng, Minghao Song, Qingzhi Lv, Guoxuan Li, Peizhe Cui, Pan Xu, Zhigang Lei
Rapid and reliable prediction of ionic liquids (ILs) thermodynamic properties is critical for their high-throughput screening and rational molecular design. This study constructs a multi-feature fusion machine learning model GNN-COSMOg by integrating molecular graph structure, group counting, and molecular descriptors, realizing accurate prediction of cationic σ-profile and COSMO volume, with the relative mean deviations of 2.869% and 1.606%, respectively—markedly outperforming the traditional GC-COSMO model. Integrated into the computer-aided molecular design framework, the model was employed for task-specific ILs discovery. For natural gas dehydration, the ionic liquid 1-methoxymethyl-3-methylimidazolium thiocyanate ([EOMIM][SCN]) was screened out, synthesized, and validated, followed by a detailed mechanistic analysis of its performance. Specifically, at 4.227 bar and 303.15 K, the solubility of methane in [EOMIM][SCN] is merely 0.004 mol/mol, and it exhibits superior dehydration capacity compared to the benchmark solvent—a performance further enhanced by the hydrogen bonding interactions between its cations and water molecules.
{"title":"Data-driven ionic liquid design for methane dehydration: Multi-feature fusion modeling and molecular insights","authors":"Fei Zhao, Bin Jiang, Qinghua Liu, Yongqiang Cheng, Minghao Song, Qingzhi Lv, Guoxuan Li, Peizhe Cui, Pan Xu, Zhigang Lei","doi":"10.1002/aic.70283","DOIUrl":"https://doi.org/10.1002/aic.70283","url":null,"abstract":"Rapid and reliable prediction of ionic liquids (ILs) thermodynamic properties is critical for their high-throughput screening and rational molecular design. This study constructs a multi-feature fusion machine learning model GNN-COSMOg by integrating molecular graph structure, group counting, and molecular descriptors, realizing accurate prediction of cationic <i>σ</i>-profile and COSMO volume, with the relative mean deviations of 2.869% and 1.606%, respectively—markedly outperforming the traditional GC-COSMO model. Integrated into the computer-aided molecular design framework, the model was employed for task-specific ILs discovery. For natural gas dehydration, the ionic liquid 1-methoxymethyl-3-methylimidazolium thiocyanate ([EOMIM][SCN]) was screened out, synthesized, and validated, followed by a detailed mechanistic analysis of its performance. Specifically, at 4.227 bar and 303.15 K, the solubility of methane in [EOMIM][SCN] is merely 0.004 mol/mol, and it exhibits superior dehydration capacity compared to the benchmark solvent—a performance further enhanced by the hydrogen bonding interactions between its cations and water molecules.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"5 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135304","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}
Lei Ye, Xin Han, Zeyi Huang, Chaoqing Zhu, Mingxuan Ma, Peng Zhou, Shuang Liu, Xin Pu, Jigang Zhao, Hui Pan, Qiang Yang, Jichang Liu
This study integrates computational fluid dynamics (CFD) with molecular-level reaction kinetics (MRK) to develop a three-dimensional model for industrial fixed-bed hydrocracking of light cycle oil. Validated with industrial data, the model accurately predicts product yields and molecular contents. This three-dimensional model simulates the distributions of concentration, temperature, and velocity fields within the reactor under the coupled effects of multiple factors such as reaction, heat transfer, and mass transfer. It predicts potential local hot spots and identifies the root causes, such as reactor geometry, cold hydrogen injection rate, and chemical reactions. The CFD-MRK framework successfully tracks the evolution of product distribution, hydrocarbon composition, and individual molecule content along the reactor. Furthermore, the model identifies boundary-pushing operating conditions constrained by reactor performance and molecular metrics, thereby enhancing cost-effectiveness. The CFD-MRK methodology presents a promising numerical tool for optimizing reactor configurations and catalyst packing strategies, while enabling molecular-level management of reaction processes.
{"title":"Molecular-level reaction simulation for industrial-scale fixed-bed reactor in light cycle oil hydrocracking","authors":"Lei Ye, Xin Han, Zeyi Huang, Chaoqing Zhu, Mingxuan Ma, Peng Zhou, Shuang Liu, Xin Pu, Jigang Zhao, Hui Pan, Qiang Yang, Jichang Liu","doi":"10.1002/aic.70225","DOIUrl":"https://doi.org/10.1002/aic.70225","url":null,"abstract":"This study integrates computational fluid dynamics (CFD) with molecular-level reaction kinetics (MRK) to develop a three-dimensional model for industrial fixed-bed hydrocracking of light cycle oil. Validated with industrial data, the model accurately predicts product yields and molecular contents. This three-dimensional model simulates the distributions of concentration, temperature, and velocity fields within the reactor under the coupled effects of multiple factors such as reaction, heat transfer, and mass transfer. It predicts potential local hot spots and identifies the root causes, such as reactor geometry, cold hydrogen injection rate, and chemical reactions. The CFD-MRK framework successfully tracks the evolution of product distribution, hydrocarbon composition, and individual molecule content along the reactor. Furthermore, the model identifies boundary-pushing operating conditions constrained by reactor performance and molecular metrics, thereby enhancing cost-effectiveness. The CFD-MRK methodology presents a promising numerical tool for optimizing reactor configurations and catalyst packing strategies, while enabling molecular-level management of reaction processes.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"9 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135350","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}
Xuan Feng, Ran Wan, Yi Yu, SiYao Zhao, JinZe Yao, QiBin Xia, Jing Xiao, Ying Wu, Hongxia Xi
The adsorptive separation of hexane isomers is a critical yet challenging process in the petrochemical industry. In this study, a series of pillar-layer MOF materials, CuCam-Apyz/Dabco, were successfully synthesized using a multivariate metal–organic framework (MTV-MOF) strategy, enabling systematic pore environment tuning by adjusting pillar ligand ratios. Among them, CuCam-Apyz0.48Dabco0.52 exhibited the most favorable sieving performance for hexane isomers. This material selectively adsorbed n-hexane (nHEX, 1.83 mmol/g) and 3-methylpentane (3MP, 1.41 mmol/g), while nearly excluding 2,2-Dimethylbutane (22DMB, 0.04 mmol/g). The resulting uptake ratios of nHEX/22DMB and 3MP/22DMB mixtures reached 46.9 and 35.3, respectively, exceeding those reported for most MOFs to date. Density functional theory (DFT) calculations further elucidated the nature of host-guest interactions and revealed distinct diffusion energy barriers and binding energies among the isomers, confirming a size-exclusion-based separation mechanism. Additionally, breakthrough experiments and stability tests validated its efficiency and robustness, highlighting its potential for industrial hexane isomer separation.
{"title":"Precise pore engineering of multivariate metal–organic frameworks for boosting hexane isomers separation","authors":"Xuan Feng, Ran Wan, Yi Yu, SiYao Zhao, JinZe Yao, QiBin Xia, Jing Xiao, Ying Wu, Hongxia Xi","doi":"10.1002/aic.70254","DOIUrl":"https://doi.org/10.1002/aic.70254","url":null,"abstract":"The adsorptive separation of hexane isomers is a critical yet challenging process in the petrochemical industry. In this study, a series of pillar-layer MOF materials, CuCam-Apyz/Dabco, were successfully synthesized using a multivariate metal–organic framework (MTV-MOF) strategy, enabling systematic pore environment tuning by adjusting pillar ligand ratios. Among them, CuCam-Apyz<sub>0.48</sub>Dabco<sub>0.52</sub> exhibited the most favorable sieving performance for hexane isomers. This material selectively adsorbed n-hexane (nHEX, 1.83 mmol/g) and 3-methylpentane (3MP, 1.41 mmol/g), while nearly excluding 2,2-Dimethylbutane (22DMB, 0.04 mmol/g). The resulting uptake ratios of nHEX/22DMB and 3MP/22DMB mixtures reached 46.9 and 35.3, respectively, exceeding those reported for most MOFs to date. Density functional theory (DFT) calculations further elucidated the nature of host-guest interactions and revealed distinct diffusion energy barriers and binding energies among the isomers, confirming a size-exclusion-based separation mechanism. Additionally, breakthrough experiments and stability tests validated its efficiency and robustness, highlighting its potential for industrial hexane isomer separation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"384 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135352","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}
Dai Zhang, Hang Zhu, Xiaofeng Xu, Yueqiang Cao, Wei Li, Jinghong Zhou, Xinggui Zhou
Gas-phase catalytic synthesis of glycolide (GL) from methyl glycolate (MG) offers a promising route for sustainable production of polyglycolic acid, yet suffers from unfavorable catalytic performances due to limited mechanistic understandings. Here, a series of Ti/SiO2 catalysts supported on mesoporous materials with distinct pore structures were synthesized to elucidate the structure–performance–mechanism relationship. Among them, Ti/KIT-6 exhibited the highest MG conversion and GL yield, attributed to its large pore size, three-dimensional interconnected mesostructure, and well-dispersed tetrahedral Ti(IV) species. Comprehensive structure characterizations and mechanistic studies establish a linear correlation for MG conversion rate and GL formation rate with the tetrahedral Ti(IV) content, pointing to Ti(IV) as the intrinsic active sites. Further combining with temperature-programmed and in situ spectroscopy experiments, a possible reaction mechanism is proposed for MG-to-GL on the active site. This study provides mechanistic insights to guide design of Ti-based catalysts for gas-phase ester cyclization reactions.
{"title":"Mechanistic insights into Ti/SiO2-catalyzed gas-phase synthesis of glycolide from methyl glycolate","authors":"Dai Zhang, Hang Zhu, Xiaofeng Xu, Yueqiang Cao, Wei Li, Jinghong Zhou, Xinggui Zhou","doi":"10.1002/aic.70280","DOIUrl":"https://doi.org/10.1002/aic.70280","url":null,"abstract":"Gas-phase catalytic synthesis of glycolide (GL) from methyl glycolate (MG) offers a promising route for sustainable production of polyglycolic acid, yet suffers from unfavorable catalytic performances due to limited mechanistic understandings. Here, a series of Ti/SiO<sub>2</sub> catalysts supported on mesoporous materials with distinct pore structures were synthesized to elucidate the structure–performance–mechanism relationship. Among them, Ti/KIT-6 exhibited the highest MG conversion and GL yield, attributed to its large pore size, three-dimensional interconnected mesostructure, and well-dispersed tetrahedral Ti(IV) species. Comprehensive structure characterizations and mechanistic studies establish a linear correlation for MG conversion rate and GL formation rate with the tetrahedral Ti(IV) content, pointing to Ti(IV) as the intrinsic active sites. Further combining with temperature-programmed and <i>in situ</i> spectroscopy experiments, a possible reaction mechanism is proposed for MG-to-GL on the active site. This study provides mechanistic insights to guide design of Ti-based catalysts for gas-phase ester cyclization reactions.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"1 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135354","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}
Hanqiao Che, Zhihao Wang, Shuai Wang, Kun Li, Yuanhe Yue, Zhaohua Jiang
Raschig rings are typically tubular in shape and are widely seen in packed beds across diverse chemical and thermal engineering processes. Owing to their intricate geometry and packing arrangement, the internal flow and fluid–solid interactions remain poorly understood. This study employs particle-resolved computational fluid dynamics (PR-CFD) coupled with the discrete element method (PR-CFD–DEM) to investigate these phenomena with unprecedented numerical resolution. The PR-CFD–DEM integrates a glued-sphere DEM model and a workflow for extracting particle-scale variables. The results show that the orientation of the Raschig ring, which is mainly governed by its length, together with its wall thickness, strongly affects the fluid velocity distribution, as well as the fluid–ring interaction forces. Moreover, the fluid tends to flow preferentially through the interstitial spaces instead of the inner channel regions of the rings. The findings offer deep insights into the fluid flow mechanisms governing Raschig ring packed-bed systems.
{"title":"Deep insights into fluid flow structures in Raschig ring packed beds via particle-resolved CFD–DEM","authors":"Hanqiao Che, Zhihao Wang, Shuai Wang, Kun Li, Yuanhe Yue, Zhaohua Jiang","doi":"10.1002/aic.70241","DOIUrl":"https://doi.org/10.1002/aic.70241","url":null,"abstract":"Raschig rings are typically tubular in shape and are widely seen in packed beds across diverse chemical and thermal engineering processes. Owing to their intricate geometry and packing arrangement, the internal flow and fluid–solid interactions remain poorly understood. This study employs particle-resolved computational fluid dynamics (PR-CFD) coupled with the discrete element method (PR-CFD–DEM) to investigate these phenomena with unprecedented numerical resolution. The PR-CFD–DEM integrates a glued-sphere DEM model and a workflow for extracting particle-scale variables. The results show that the orientation of the Raschig ring, which is mainly governed by its length, together with its wall thickness, strongly affects the fluid velocity distribution, as well as the fluid–ring interaction forces. Moreover, the fluid tends to flow preferentially through the interstitial spaces instead of the inner channel regions of the rings. The findings offer deep insights into the fluid flow mechanisms governing Raschig ring packed-bed systems.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"31 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135351","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}
Zhuhang Shao, Dongzhen Lu, Xinying Wang, Hao Wu, YiRu Zhou, Yaojiang Yu, Haojie Li, Lang Liu, Yuhao Du, Xintao Zhang, Yingqiang Wu, Yida Deng, Yunyong Li
Rational design of efficient dual-heterostructure electrocatalysts and their mechanistic understanding of interfacial interactions for Li-S batteries remain challenging. This work develops NbN/NbB2/MXene dual-heterostructure catalysts via a novel nitrogen-assisted boron-thermal reduction strategy. This design creates dual heterointerface with an electron-transport interface and an active-catalytic interface. These heterointerfaces drive an interfacial electric field effect and regulate p-d-p electron coupling of the B-Nb-N interface, which accelerates electron/Li+ transfer, lowers activation energy, and reduces the Gibbs free energy of the rate-determining step, thereby boosting sulfur redox kinetics. The S/NbN/NbB2/MXene cathode achieves a high initial capacity of 1515.0 mAh g−1 at 0.1 C and excellent stability (72.5% retention after 1000 cycles at 5.0 C). Even under high sulfur loading (6.0 mg cm−2) and lean-electrolyte conditions, it delivers a large areal capacity of 5.55 mAh cm−2, and the pouch cell exhibits 931 mAh g−1. This work deciphers the atomic-level synergy of dual-heterointerfaces for high-performance Li-S electro-catalysts.
合理设计高效的双异质结构电催化剂及其对锂硫电池界面相互作用机理的理解仍然具有挑战性。本工作通过一种新的氮辅助硼热还原策略制备了NbN/NbB2/MXene双异质结构催化剂。该设计创建了具有电子传递界面和活性催化界面的双异质界面。这些异质界面驱动了界面电场效应，调节了B-Nb-N界面的p-d-p电子耦合，加速了电子/Li+的转移，降低了活化能，降低了速率决定步骤的吉布斯自由能，从而提高了硫氧化还原动力学。S/NbN/NbB2/MXene阴极在0.1 C下具有1515.0 mAh g−1的高初始容量和优异的稳定性（在5.0 C下循环1000次后保持72.5%）。即使在高硫负载（6.0 mg cm−2）和稀薄电解质条件下，它也能提供5.55 mAh cm−2的大面积容量，而袋状电池的面积容量为931 mAh g−1。这项工作破译了高性能锂硫电催化剂的双异质界面的原子级协同作用。
{"title":"Interfacial electric field and p-d-p electron coupling of dual-heterostructure catalysts for boosting Li-S chemistry","authors":"Zhuhang Shao, Dongzhen Lu, Xinying Wang, Hao Wu, YiRu Zhou, Yaojiang Yu, Haojie Li, Lang Liu, Yuhao Du, Xintao Zhang, Yingqiang Wu, Yida Deng, Yunyong Li","doi":"10.1002/aic.70242","DOIUrl":"https://doi.org/10.1002/aic.70242","url":null,"abstract":"Rational design of efficient dual-heterostructure electrocatalysts and their mechanistic understanding of interfacial interactions for Li-S batteries remain challenging. This work develops NbN/NbB<sub>2</sub>/MXene dual-heterostructure catalysts via a novel nitrogen-assisted boron-thermal reduction strategy. This design creates dual heterointerface with an electron-transport interface and an active-catalytic interface. These heterointerfaces drive an interfacial electric field effect and regulate p-d-p electron coupling of the B-Nb-N interface, which accelerates electron/Li<sup>+</sup> transfer, lowers activation energy, and reduces the Gibbs free energy of the rate-determining step, thereby boosting sulfur redox kinetics. The S/NbN/NbB<sub>2</sub>/MXene cathode achieves a high initial capacity of 1515.0 mAh g<sup>−1</sup> at 0.1 C and excellent stability (72.5% retention after 1000 cycles at 5.0 C). Even under high sulfur loading (6.0 mg cm<sup>−2</sup>) and lean-electrolyte conditions, it delivers a large areal capacity of 5.55 mAh cm<sup>−2</sup>, and the pouch cell exhibits 931 mAh g<sup>−1</sup>. This work deciphers the atomic-level synergy of dual-heterointerfaces for high-performance Li-S electro-catalysts.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"45 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135358","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}
The cavity zone of rotating packed beds (RPBs) contributed to mass transfer but was scarcely utilized during process intensifications. This work installed a static single-layer stainless steel wire mesh (SSM) in the cavity zone of RPB to reuse liquid kinetic energy by an impaction process, followed by investigations of impaction characteristics. High-speed photography observed two actions of interception and dispersion and four typical interaction modes of one-ligament dispersion, two-ligament dispersion, unimpeded droplet passage, and droplet adhesion during impaction. Probing indicated that the surface hydrophobic modification weakened interception and enhanced dispersion, reducing the interception rate from 17.7%–49.6% to 1.52%–10.4% and daughter droplet diameter from 0.398–0.701 mm to 0.385–0.643 mm. A gas–liquid interfacial area model was developed in the cavity and verified via the CO2 absorption experiment, revealing that the hydrophobic SSM increased the total interfacial area by 49.3% compared to no SSM in RPB's cavity.
{"title":"Liquid impaction on a static wire mesh in the cavity zone of rotating packed bed: Gas–liquid interfacial area modeling","authors":"Yi-Hang Xu, Han-Zhuo Xu, Yan-Bin Li, Ming Tian, Yong Luo, Guang-Wen Chu, Jian-Feng Chen","doi":"10.1002/aic.70271","DOIUrl":"https://doi.org/10.1002/aic.70271","url":null,"abstract":"The cavity zone of rotating packed beds (RPBs) contributed to mass transfer but was scarcely utilized during process intensifications. This work installed a static single-layer stainless steel wire mesh (SSM) in the cavity zone of RPB to reuse liquid kinetic energy by an impaction process, followed by investigations of impaction characteristics. High-speed photography observed two actions of interception and dispersion and four typical interaction modes of one-ligament dispersion, two-ligament dispersion, unimpeded droplet passage, and droplet adhesion during impaction. Probing indicated that the surface hydrophobic modification weakened interception and enhanced dispersion, reducing the interception rate from 17.7%–49.6% to 1.52%–10.4% and daughter droplet diameter from 0.398–0.701 mm to 0.385–0.643 mm. A gas–liquid interfacial area model was developed in the cavity and verified via the CO<sub>2</sub> absorption experiment, revealing that the hydrophobic SSM increased the total interfacial area by 49.3% compared to no SSM in RPB's cavity.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"8 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146095533","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}
Wanlong Zhao, Yinfeng He, Yi Nie, Xiaoyang Wei, Yuanyuan Shao, Dongbing Li, Jesse Zhu
Gas–particle interactions are fundamental to fluidized bed theory and computational fluid dynamics (CFD) simulations, yet hindered by inherent structural instability. This study pioneers a novel method using high-fidelity 3D printing to manufacture stable fluidization structures (uniform, clusters, bubbles) with controlled solids holdup (εs, 0–0.65), particle diameter (dp, 40–2000 μm), and geometries. Intrinsic pressure drops are measured via a custom experimental system, enabling drag coefficient quantification through energy balance. Validation against fixed beds (high εs) and liquid-particle systems (medium/low εs) confirms <5% εs error and ±8% drag coefficient accuracy. The method can potentially be applied to resolve long-standing discrepancies in gas–particle interaction models (e.g., drag variance >118×), advance fluidization theories, and enable precise CFD optimization of fluidized beds.
{"title":"A novel method to quantify gas–particle interactions in fluidized beds using 3D-printed fluidization structures","authors":"Wanlong Zhao, Yinfeng He, Yi Nie, Xiaoyang Wei, Yuanyuan Shao, Dongbing Li, Jesse Zhu","doi":"10.1002/aic.70268","DOIUrl":"https://doi.org/10.1002/aic.70268","url":null,"abstract":"Gas–particle interactions are fundamental to fluidized bed theory and computational fluid dynamics (CFD) simulations, yet hindered by inherent structural instability. This study pioneers a novel method using high-fidelity 3D printing to manufacture stable fluidization structures (uniform, clusters, bubbles) with controlled solids holdup (<i>ε</i><sub>s</sub>, 0–0.65), particle diameter (<i>d</i><sub>p</sub>, 40–2000 μm), and geometries. Intrinsic pressure drops are measured via a custom experimental system, enabling drag coefficient quantification through energy balance. Validation against fixed beds (high <i>ε</i><sub>s</sub>) and liquid-particle systems (medium/low <i>ε</i><sub>s</sub>) confirms <5% <i>ε</i><sub>s</sub> error and ±8% drag coefficient accuracy. The method can potentially be applied to resolve long-standing discrepancies in gas–particle interaction models (e.g., drag variance >118×), advance fluidization theories, and enable precise CFD optimization of fluidized beds.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"955-959 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146095534","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}
Qiang Ju, Yanqiang Cao, Ting Hu, Hailing Huo, Xinxin Wang, Xuan Liu, Tongyu Wang, Liang Zhang, Erjun Kan, Ang Li
The design of the catalytic center that facilitates electron accumulation and CO2 activation is central to enhancing the efficiency and selectivity of photocatalytic CO2 reduction reactions. Here, a novel quantum tunneling-assisted catalytic center is constructed based on an architecture comprising an ultrathin MgO film coated on Pt nanoparticles supported on a TiO2 substrate. This design not only increases electron concentration at the surface active sites but also optimizes surface properties to promote CO2 activation. As a result, the catalyst achieves a CH4 selectivity of up to 93.6%, representing a significant advancement in CO2-to-fuel conversion. Mechanistic investigations from in situ Fourier-transform infrared spectroscopy and density functional theory calculations reveal that the MgO surface, which effectively adsorbs CO2 molecules, exhibits tunable selectivity toward *CHO formation and CO desorption under varying electron concentrations. This work provides new insight for the development of advanced catalytic centers for CO2 conversion.
{"title":"Catalytic center with electrons and molecules enrichment based on quantum tunneling for CO2 photoreduction","authors":"Qiang Ju, Yanqiang Cao, Ting Hu, Hailing Huo, Xinxin Wang, Xuan Liu, Tongyu Wang, Liang Zhang, Erjun Kan, Ang Li","doi":"10.1002/aic.70246","DOIUrl":"https://doi.org/10.1002/aic.70246","url":null,"abstract":"The design of the catalytic center that facilitates electron accumulation and CO<sub>2</sub> activation is central to enhancing the efficiency and selectivity of photocatalytic CO<sub>2</sub> reduction reactions. Here, a novel quantum tunneling-assisted catalytic center is constructed based on an architecture comprising an ultrathin MgO film coated on Pt nanoparticles supported on a TiO<sub>2</sub> substrate. This design not only increases electron concentration at the surface active sites but also optimizes surface properties to promote CO<sub>2</sub> activation. As a result, the catalyst achieves a CH<sub>4</sub> selectivity of up to 93.6%, representing a significant advancement in CO<sub>2</sub>-to-fuel conversion. Mechanistic investigations from in situ Fourier-transform infrared spectroscopy and density functional theory calculations reveal that the MgO surface, which effectively adsorbs CO<sub>2</sub> molecules, exhibits tunable selectivity toward *CHO formation and CO desorption under varying electron concentrations. This work provides new insight for the development of advanced catalytic centers for CO<sub>2</sub> conversion.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"218 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146095535","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}
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