Liang Yuan, Bao-jiang Liu, Xiao-feng Li, Hai-feng Cong, Xin-gang Li
Microspheres are widely used in multiple fields, and their particle size and distribution are crucial for their application. At present, narrow particle size distribution microspheres suffer from complex separation processes, low screening efficiency, and lack of process flexibility. To address this issue, a novel surrounded staggered flow separation process for continuous separation of microspheres with different particle sizes has been proposed. First, surrounding staggered flow was constructed using a microscale helix for sieving microspheres, and the flow mechanism was analyzed. Then, the flow control parameters were adjusted to optimize the sieving process. In addition, the separation efficiency was increased from 59.2% to 88% by continuous separation of microspheres using a single helix. At the same time, microspheres with a smaller size span can be successfully obtained. This adjustable helix for continuous screening of microspheres is both simple and efficient, and is a very promising method and equipment for screening microspheres.
{"title":"A novel continuous microsphere separation process based on surrounding staggered flow","authors":"Liang Yuan, Bao-jiang Liu, Xiao-feng Li, Hai-feng Cong, Xin-gang Li","doi":"10.1002/aic.18852","DOIUrl":"https://doi.org/10.1002/aic.18852","url":null,"abstract":"Microspheres are widely used in multiple fields, and their particle size and distribution are crucial for their application. At present, narrow particle size distribution microspheres suffer from complex separation processes, low screening efficiency, and lack of process flexibility. To address this issue, a novel surrounded staggered flow separation process for continuous separation of microspheres with different particle sizes has been proposed. First, surrounding staggered flow was constructed using a microscale helix for sieving microspheres, and the flow mechanism was analyzed. Then, the flow control parameters were adjusted to optimize the sieving process. In addition, the separation efficiency was increased from 59.2% to 88% by continuous separation of microspheres using a single helix. At the same time, microspheres with a smaller size span can be successfully obtained. This adjustable helix for continuous screening of microspheres is both simple and efficient, and is a very promising method and equipment for screening microspheres.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"65 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841692","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}
Reaction–diffusion coupling across the catalyst pore, grain, pellet, and reactor bed has been studied using a particle‐resolved transient microkinetic model applied to temperature‐programmed desorption and step‐response studies of methanol and dimethyl ether conversion over ZSM‐5 catalysts, respectively. An evolution of desorption across scales is provided. Five models (coverage, anomalous diffusion, mass transfer, fixed site‐interconversion, and dynamic site‐interconversion) are investigated to describe the 44‐min induction period in the first step‐response cycle and the 95% reduction in subsequent step‐response cycles. The reduction is due to dynamic autocatalytic interconversion across three active site‐ensembles. The first active site‐ensemble retains the kinetic function of the first step response cycle while the second and third active site‐ensembles adopt a new kinetic function mediated by surface methoxy species and adsorbed water. The dynamic site‐interconversion mechanism reduces the induction period, increases the reaction efficiency, and describes the formation of primary olefins.
{"title":"Dynamic site‐interconversion reduces the induction period of methanol‐to‐olefin conversion","authors":"Toyin Omojola","doi":"10.1002/aic.18865","DOIUrl":"https://doi.org/10.1002/aic.18865","url":null,"abstract":"Reaction–diffusion coupling across the catalyst pore, grain, pellet, and reactor bed has been studied using a particle‐resolved transient microkinetic model applied to temperature‐programmed desorption and step‐response studies of methanol and dimethyl ether conversion over ZSM‐5 catalysts, respectively. An evolution of desorption across scales is provided. Five models (coverage, anomalous diffusion, mass transfer, fixed site‐interconversion, and dynamic site‐interconversion) are investigated to describe the 44‐min induction period in the first step‐response cycle and the 95% reduction in subsequent step‐response cycles. The reduction is due to dynamic autocatalytic interconversion across three active site‐ensembles. The first active site‐ensemble retains the kinetic function of the first step response cycle while the second and third active site‐ensembles adopt a new kinetic function mediated by surface methoxy species and adsorbed water. The dynamic site‐interconversion mechanism reduces the induction period, increases the reaction efficiency, and describes the formation of primary olefins.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"5 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841910","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}
Fangyi Liang, Yan Zhang, Lujian Jia, Akram S. Ghanem, Mengke Liu, Heqing Jiang
Methane dehydroaromatization (MDA) using Mo/zeolite catalysts is a promising technology that enables the direct conversion of methane into valuable aromatics and hydrogen. However, non-oxidative MDA suffers two main obstacles: thermodynamic limitations and rapid catalyst deactivation. Additionally, oxidative MDA often undergoes undesired oxidation to CO, reducing product selectivity and hindering efficient H2 separation. We present an effective coupling strategy to coproduce aromatics and CO-free H2 by integrating water splitting into a catalytic membrane reactor (CMR). Compared with the fixed-bed reactor (FBR), our CMR not only reduces coke formation by five times and increases aromatic yield over 10-fold after 1000 min, but also obtains CO-free H2 on the water side. Further, a novel regeneration method is demonstrated by water splitting coupled with simply shutting off CH4, transforming the coke into valuable CO-free H2 and CO on both sides of our CMR, respectively, and enhancing the techno-economic viability of the MDA process.
{"title":"An effective coupling for coproducing aromatics and CO-free hydrogen in a catalytic membrane reactor","authors":"Fangyi Liang, Yan Zhang, Lujian Jia, Akram S. Ghanem, Mengke Liu, Heqing Jiang","doi":"10.1002/aic.18867","DOIUrl":"https://doi.org/10.1002/aic.18867","url":null,"abstract":"Methane dehydroaromatization (MDA) using Mo/zeolite catalysts is a promising technology that enables the direct conversion of methane into valuable aromatics and hydrogen. However, non-oxidative MDA suffers two main obstacles: thermodynamic limitations and rapid catalyst deactivation. Additionally, oxidative MDA often undergoes undesired oxidation to CO, reducing product selectivity and hindering efficient H<sub>2</sub> separation. We present an effective coupling strategy to coproduce aromatics and CO-free H<sub>2</sub> by integrating water splitting into a catalytic membrane reactor (CMR). Compared with the fixed-bed reactor (FBR), our CMR not only reduces coke formation by five times and increases aromatic yield over 10-fold after 1000 min, but also obtains CO-free H<sub>2</sub> on the water side. Further, a novel regeneration method is demonstrated by water splitting coupled with simply shutting off CH<sub>4</sub>, transforming the coke into valuable CO-free H<sub>2</sub> and CO on both sides of our CMR, respectively, and enhancing the techno-economic viability of the MDA process.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"49 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841691","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}
Li Chen, Cailong Zhou, Fan Feng, Yuewen Jia, Lichun Dong, Sui Zhang
Covalent organic framework (COF) membranes are promising for eco-friendly separations, but precise control of pore size at the angstrom level has been challenging, limiting their application in gas separation. This study introduces a pore redistribution method to reduce pore size to the sub-nanometer range in single-phase COF membranes. Using a Lewis acid (YbCF3(SO3)3) as the catalyst, interlayer shifting in 2D COFs was observed, which accelerates imine formation and weakens interlayer stacking forces. The pore size was engineered from >1.0 to ~0.6 nm. The optimal membrane achieves a competitive H2 permeance of 2253 gas permeation units (GPUs) and a high H2/CO2 selectivity of 21.6 in a binary equimolar gas test at room temperature, outperforming other one-phase COF membranes and exceeding the 2008 Robeson upper bound. This approach offers an effective strategy for engineering microporous materials for gas separation and other applications.
{"title":"Lewis acid-driven interlayer shifting in sub-nm 2D covalent organic framework membranes for hydrogen purification","authors":"Li Chen, Cailong Zhou, Fan Feng, Yuewen Jia, Lichun Dong, Sui Zhang","doi":"10.1002/aic.18835","DOIUrl":"https://doi.org/10.1002/aic.18835","url":null,"abstract":"Covalent organic framework (COF) membranes are promising for eco-friendly separations, but precise control of pore size at the angstrom level has been challenging, limiting their application in gas separation. This study introduces a pore redistribution method to reduce pore size to the sub-nanometer range in single-phase COF membranes. Using a Lewis acid (YbCF<sub>3</sub>(SO<sub>3</sub>)<sub>3</sub>) as the catalyst, interlayer shifting in 2D COFs was observed, which accelerates imine formation and weakens interlayer stacking forces. The pore size was engineered from >1.0 to ~0.6 nm. The optimal membrane achieves a competitive H<sub>2</sub> permeance of 2253 gas permeation units (GPUs) and a high H<sub>2</sub>/CO<sub>2</sub> selectivity of 21.6 in a binary equimolar gas test at room temperature, outperforming other one-phase COF membranes and exceeding the 2008 Robeson upper bound. This approach offers an effective strategy for engineering microporous materials for gas separation and other applications.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"218 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837171","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}
Ammonia (NH3) plays a vital role in fertilizer production, but an energy-saving NH3 production process compared to the Haber–Bosch process is urgently being developed. A catalytic membrane reactor (CMR) that integrates the reaction with a Ru (10 wt%)/Cs/MgO catalyst and the membrane separation with a sulfonated (3-mercaptopropyl)trimethoxysilane (MPTMS) membrane in one unit was used for green NH3 production at 300°C and 200–300 kPa. Consequently, the NH3 mole fraction was greatly increased to 0.031–0.046 in the permeate side of the membrane, which is 10 times higher than 0.0028–0.0039 in a packed bed reactor, together with an improved conversion from ~0.5% to 6%–9%. Process simulation of the CMR was formulated, confirming that the simulated performance agreed with experiments. Process simulation and experimental results show that increasing the feed pressure and flow rate would decrease the NH3 molar fraction in the permeate side of the membrane and conversion, since high pressures promote H2 and N2 permeation more than NH3.
{"title":"Green ammonia production via a catalytic membrane reactor: Proof of concept through experiments and simulations","authors":"Wei-Wei Yan, Norihiro Moriyama, Hiroki Nagasawa, Masakoto Kanezashi, Toshinori Tsuru","doi":"10.1002/aic.18863","DOIUrl":"https://doi.org/10.1002/aic.18863","url":null,"abstract":"Ammonia (NH<sub>3</sub>) plays a vital role in fertilizer production, but an energy-saving NH<sub>3</sub> production process compared to the Haber–Bosch process is urgently being developed. A catalytic membrane reactor (CMR) that integrates the reaction with a Ru (10 wt%)/Cs/MgO catalyst and the membrane separation with a sulfonated (3-mercaptopropyl)trimethoxysilane (MPTMS) membrane in one unit was used for green NH<sub>3</sub> production at 300°C and 200–300 kPa. Consequently, the NH<sub>3</sub> mole fraction was greatly increased to 0.031–0.046 in the permeate side of the membrane, which is 10 times higher than 0.0028–0.0039 in a packed bed reactor, together with an improved conversion from ~0.5% to 6%–9%. Process simulation of the CMR was formulated, confirming that the simulated performance agreed with experiments. Process simulation and experimental results show that increasing the feed pressure and flow rate would decrease the NH<sub>3</sub> molar fraction in the permeate side of the membrane and conversion, since high pressures promote H<sub>2</sub> and N<sub>2</sub> permeation more than NH<sub>3</sub>.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"21 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837172","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}
Chengmin Gui, Minghao Song, Qinghua Liu, Dong Xiang, Ping Lu, Sophie Fourmentin, Chao Hua, Zhigang Lei
A novel screening method integrating theoretical calculations with experimental validation was proposed to select deep eutectic solvents (DESs) for the highly efficient removal of halogenated volatile organic compounds (HVOCs) from exhaust gas. 1,2-Dichloroethane and dibromomethane were used to evaluate the reliability of this screening method. Following a meticulous screening process, tetraethylammonium chloride (TEAC) and levulinic acid (Lev) were identified as the hydrogen bond acceptor and donor, respectively, for the preparation of the DES TEAC–Lev (1:2). The TEAC–Lev (1:2) exhibited favorable viscosity and thermal stability, ensuring its outstanding recyclability over multiple absorption–desorption cycles. The absorption ratios of 1,2-dichloroethane and dibromomethane using the prepared DESs were both greater than 98.5%. The microscopic absorption mechanism indicates that the excellent absorption performance of TEAC–Lev (1:2) is mainly attributed to hydrogen bond interactions between the chlorine atoms and HVOCs, as well as between Lev and HVOCs.
{"title":"Rational screening of deep eutectic solvents for the removal of halogenated volatile organic compounds","authors":"Chengmin Gui, Minghao Song, Qinghua Liu, Dong Xiang, Ping Lu, Sophie Fourmentin, Chao Hua, Zhigang Lei","doi":"10.1002/aic.18858","DOIUrl":"https://doi.org/10.1002/aic.18858","url":null,"abstract":"A novel screening method integrating theoretical calculations with experimental validation was proposed to select deep eutectic solvents (DESs) for the highly efficient removal of halogenated volatile organic compounds (HVOCs) from exhaust gas. 1,2-Dichloroethane and dibromomethane were used to evaluate the reliability of this screening method. Following a meticulous screening process, tetraethylammonium chloride (TEAC) and levulinic acid (Lev) were identified as the hydrogen bond acceptor and donor, respectively, for the preparation of the DES TEAC–Lev (1:2). The TEAC–Lev (1:2) exhibited favorable viscosity and thermal stability, ensuring its outstanding recyclability over multiple absorption–desorption cycles. The absorption ratios of 1,2-dichloroethane and dibromomethane using the prepared DESs were both greater than 98.5%. The microscopic absorption mechanism indicates that the excellent absorption performance of TEAC–Lev (1:2) is mainly attributed to hydrogen bond interactions between the chlorine atoms and HVOCs, as well as between Lev and HVOCs.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"24 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143831997","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 traditional chemical absorption method using alkanolamine aqueous solution for carbon dioxide (CO2) capture suffers from high volatility and high energy consumption for regeneration. In the present work, a mixed absorbent comprising diethanolamine (DEA) and polyethylene glycol 200 (PEG200) with high thermal stability and low specific heat capacity was designed for CO2 absorption. Absorption capacity was measured at different temperatures and pressures; the first-order kinetic and bimolecular reaction thermodynamic models were also developed, and relative parameters were obtained. An optimal simulation of the absorption process was carried out. Based on the optimal control (OC) theory and kinetic parameters, the optimal absorption temperature of the absorption process at a certain fixed time was obtained, which decreases with the increase of time. Moreover, the optimal absorption temperature curve can further enhance the absorption capacity. Furthermore, an entropy–enthalpy compensation phenomenon was found for the capture of CO2 with different absorbents.
{"title":"Temperature optimal control and entropy–enthalpy compensation phenomenon in the CO2 capture with DEA/PEG200 as absorbent","authors":"Zhongxiao Sun, Zhiyong Xu, Jinyu Wang, Xiandong Hao, Wenbo Zhao, Jianming Pan","doi":"10.1002/aic.18857","DOIUrl":"https://doi.org/10.1002/aic.18857","url":null,"abstract":"The traditional chemical absorption method using alkanolamine aqueous solution for carbon dioxide (CO<sub>2</sub>) capture suffers from high volatility and high energy consumption for regeneration. In the present work, a mixed absorbent comprising diethanolamine (DEA) and polyethylene glycol 200 (PEG200) with high thermal stability and low specific heat capacity was designed for CO<sub>2</sub> absorption. Absorption capacity was measured at different temperatures and pressures; the first-order kinetic and bimolecular reaction thermodynamic models were also developed, and relative parameters were obtained. An optimal simulation of the absorption process was carried out. Based on the optimal control (OC) theory and kinetic parameters, the optimal absorption temperature of the absorption process at a certain fixed time was obtained, which decreases with the increase of time. Moreover, the optimal absorption temperature curve can further enhance the absorption capacity. Furthermore, an entropy–enthalpy compensation phenomenon was found for the capture of CO<sub>2</sub> with different absorbents.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"40 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832278","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}
Personal thermal management (PTM) technology, which predominantly utilizes phase change materials (PCMs) has emerged as an effective strategy for mitigating thermal stress. However, how to impart intrinsic flexibility and vibrant colors to meet practical application needs remains a topic that requires further research and effort. In this thesis, a novel intrinsically flexible PCM with notable shape stability, vivid and eye-catching colors for PTM was synthesized. The flexible PCMs demonstrate a high phase change enthalpy (102.1 J/g), while maintaining thermal stability over 100 cycles. In addition, they can chemically bond with dye molecules, displaying vivid colors with extremely low dye usage (0.05 wt%). The integration of PCMs with fabrics using a hot press method produces a fabric that closely conforms to the human body and exhibits strong colorfastness, demonstrating significant potential for thermal management in specialized garments.
{"title":"Colorful phase change material with intrinsic flexibility for personal thermal management","authors":"Caishuo Hu, Zhaoying Jia, Linhai Zhu, Yuang Zhang, Shufen Zhang, Bingtao Tang","doi":"10.1002/aic.18856","DOIUrl":"https://doi.org/10.1002/aic.18856","url":null,"abstract":"Personal thermal management (PTM) technology, which predominantly utilizes phase change materials (PCMs) has emerged as an effective strategy for mitigating thermal stress. However, how to impart intrinsic flexibility and vibrant colors to meet practical application needs remains a topic that requires further research and effort. In this thesis, a novel intrinsically flexible PCM with notable shape stability, vivid and eye-catching colors for PTM was synthesized. The flexible PCMs demonstrate a high phase change enthalpy (102.1 J/g), while maintaining thermal stability over 100 cycles. In addition, they can chemically bond with dye molecules, displaying vivid colors with extremely low dye usage (0.05 wt%). The integration of PCMs with fabrics using a hot press method produces a fabric that closely conforms to the human body and exhibits strong colorfastness, demonstrating significant potential for thermal management in specialized garments.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"29 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832226","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}
Yue Zhang, Rongrong Zhang, Shuzhen Lyu, Xiangwei Ren, Guozhu Liu, Li Wang
Supported Pd-based nanoparticles are widely regarded as the most effective catalysts for 2-ethylthraquinone hydrogenation. Herein, the heteroenergetic dual-supports were prepared by coating resorcinol-formaldehyde (RF) resin on mesoporous SBA-15 to regulate the growth and surface microenvironment of Pd. After calcination and reduction, phenolic hydroxyl groups in the residual carbon layer effectively reduced the Pd particle size, induced the formation of adjacent Pd0–Pdδ+, and created hydrophobicity. Density functional theory calculations revealed that Pd atoms preferentially interact with OH on C, rather than with OH on SBA-15, providing an intrinsic driving force for smaller Pd particle size. The mass ratio of RF to SBA-15 was shown to be a crucial parameter affecting the catalytic performance. At the ratio of 4 (carbon content of 2.02%) the catalyst possesses the smallest Pd particles, 30% Pdδ+ proportion, and higher hydrophobicity, achieving the best catalytic performance, with an activity of 0.57 molH2·gPd−1·min−1 and a selectivity of 95.3%.
{"title":"Highly dispersed Pd nanoparticles supported on SBA-15@derived C from RF resin for hydrogenation of 2-ethylanthraquinone","authors":"Yue Zhang, Rongrong Zhang, Shuzhen Lyu, Xiangwei Ren, Guozhu Liu, Li Wang","doi":"10.1002/aic.18862","DOIUrl":"https://doi.org/10.1002/aic.18862","url":null,"abstract":"Supported Pd-based nanoparticles are widely regarded as the most effective catalysts for 2-ethylthraquinone hydrogenation. Herein, the heteroenergetic dual-supports were prepared by coating resorcinol-formaldehyde (RF) resin on mesoporous SBA-15 to regulate the growth and surface microenvironment of Pd. After calcination and reduction, phenolic hydroxyl groups in the residual carbon layer effectively reduced the Pd particle size, induced the formation of adjacent Pd<sup>0</sup>–Pd<sup>δ+</sup>, and created hydrophobicity. Density functional theory calculations revealed that Pd atoms preferentially interact with OH on C, rather than with OH on SBA-15, providing an intrinsic driving force for smaller Pd particle size. The mass ratio of RF to SBA-15 was shown to be a crucial parameter affecting the catalytic performance. At the ratio of 4 (carbon content of 2.02%) the catalyst possesses the smallest Pd particles, 30% Pd<sup>δ+</sup> proportion, and higher hydrophobicity, achieving the best catalytic performance, with an activity of 0.57 molH<sub>2</sub>·gPd<sup>−1</sup>·min<sup>−1</sup> and a selectivity of 95.3%.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"108 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832228","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 effect of shear stress on cell behaviors should be considered for designing the suspension culture of mammalian cells. Computational flow dynamics (CFD) is a promising tool for estimating shear stress on cells, but the accuracy is limited due to resolution limitations. In this research, we applied physics-informed neural networks (PINNs) for the high-resolution estimation of shear and drag stress on the cells in a swirling suspension culture. PINNs could complement the flow in the mesh and estimate the shear and drag stresses on the surface of cell particles smaller than the mesh size. The estimated shear and drag stress was lower than that from CFD calculation, and the shear stress depended on the non-dimensional number such as the Froude number. This approach could solve the limitation of the resolution of CFD for estimation of shear stress on the cells and is helpful to develop the large-scale suspension culture.
{"title":"Physics-informed neural networks (PINNs) for high-resolutional prediction of shear stress on cells in suspension culture","authors":"Ikki Horiguchi, Keisuke Shima, Yasunori Okano","doi":"10.1002/aic.18853","DOIUrl":"https://doi.org/10.1002/aic.18853","url":null,"abstract":"The effect of shear stress on cell behaviors should be considered for designing the suspension culture of mammalian cells. Computational flow dynamics (CFD) is a promising tool for estimating shear stress on cells, but the accuracy is limited due to resolution limitations. In this research, we applied physics-informed neural networks (PINNs) for the high-resolution estimation of shear and drag stress on the cells in a swirling suspension culture. PINNs could complement the flow in the mesh and estimate the shear and drag stresses on the surface of cell particles smaller than the mesh size. The estimated shear and drag stress was lower than that from CFD calculation, and the shear stress depended on the non-dimensional number such as the Froude number. This approach could solve the limitation of the resolution of CFD for estimation of shear stress on the cells and is helpful to develop the large-scale suspension culture.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"99 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820103","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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