Qi Liu, Yan Ouyang, Tong Luo, Qinlan Luo, Min Xiao, Hongxia Gao, Zhiwu Liang
Blending is a common method to improve the performance of amine solution for CO 2 capture. While the amine will degrade at elevated temperatures or so‐called thermal degradation, the mixing of multiple amines could change the thermal degradation behavior and it is critical to reveal them before implementing the CO 2 capture at large scale. Herein, the thermal degradation performance of blended amines was studied via experimental and computational methods. In comparison with single amine solution, the effect of an additional tertiary amine N,N ‐dimethylethanolamine (DMEA) was analyzed. The thermal degradation experiments were carried out at multiple temperatures. The temperature threshold was identified for the blended solution after which the degradation rate increases dramatically. Based on the obtained degradation products, the degradation mechanism of the blended amine is proposed. The energy barrier of key reactions in thermal degradation was obtained and the interaction of primary amine and tertiary amine is clarified.
{"title":"Thermal degradation of primary amines blended with N , N ‐dimethylethanolamine in post‐combustion carbon capture","authors":"Qi Liu, Yan Ouyang, Tong Luo, Qinlan Luo, Min Xiao, Hongxia Gao, Zhiwu Liang","doi":"10.1002/aic.70178","DOIUrl":"https://doi.org/10.1002/aic.70178","url":null,"abstract":"Blending is a common method to improve the performance of amine solution for CO <jats:sub>2</jats:sub> capture. While the amine will degrade at elevated temperatures or so‐called thermal degradation, the mixing of multiple amines could change the thermal degradation behavior and it is critical to reveal them before implementing the CO <jats:sub>2</jats:sub> capture at large scale. Herein, the thermal degradation performance of blended amines was studied via experimental and computational methods. In comparison with single amine solution, the effect of an additional tertiary amine <jats:italic>N,N</jats:italic> ‐dimethylethanolamine (DMEA) was analyzed. The thermal degradation experiments were carried out at multiple temperatures. The temperature threshold was identified for the blended solution after which the degradation rate increases dramatically. Based on the obtained degradation products, the degradation mechanism of the blended amine is proposed. The energy barrier of key reactions in thermal degradation was obtained and the interaction of primary amine and tertiary amine is clarified.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"44 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145704153","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}
Electrocatalytic propylene oxidation to 1,2‐propylene glycol (PG) offers advantages over thermocatalytic routes through milder reaction conditions and concomitant green hydrogen production. Diverging from conventional palladium oxide paradigms, for the first time we demonstrate hollow nanosphere Pd 17 Se 15 and Pd 7 Se 4 exhibiting phase‐dependent reactivity for propylene electrooxidation to PG. Pd 17 Se 15 presents superior selectivity and Faradaic efficiency for PG compared to Pd 7 Se 4 and achieves twice the PG Faradaic efficiency of commercial Pd/C, owing to its distinctive crystal phase and local coordination environments. In situ attenuated total reflection Fourier transform infrared spectroscopy with isotopic labeling reveals that enhanced performance originates from optimized propylene adsorption energetics and accelerated *OH generation via efficient water activation. Density functional theory calculations confirm that Pd 17 Se 15 facilitates propylene adsorption and exhibits lower energy barriers for sequential hydroxylation than Pd 7 Se 4 . This study establishes the Pd‐Se phase‐dependent correlation in propylene electrooxidation to PG and advances the sustainable electrochemical upgrading strategy of light olefins.
{"title":"Crystal phase modulation of Pd‐Se hollow nanospheres for selective propylene electrooxidation to propylene glycol","authors":"Weizhong Liao, Wei Yan, Zhiyong Yu, Peidie Fang, Qingyu Kong, Jihao Zhang, Zhiwei Hu, Haixin Lin, Dazhi Shen, Xiaoqing Huang, Yunhua Li","doi":"10.1002/aic.70190","DOIUrl":"https://doi.org/10.1002/aic.70190","url":null,"abstract":"Electrocatalytic propylene oxidation to 1,2‐propylene glycol (PG) offers advantages over thermocatalytic routes through milder reaction conditions and concomitant green hydrogen production. Diverging from conventional palladium oxide paradigms, for the first time we demonstrate hollow nanosphere Pd <jats:sub>17</jats:sub> Se <jats:sub>15</jats:sub> and Pd <jats:sub>7</jats:sub> Se <jats:sub>4</jats:sub> exhibiting phase‐dependent reactivity for propylene electrooxidation to PG. Pd <jats:sub>17</jats:sub> Se <jats:sub>15</jats:sub> presents superior selectivity and Faradaic efficiency for PG compared to Pd <jats:sub>7</jats:sub> Se <jats:sub>4</jats:sub> and achieves twice the PG Faradaic efficiency of commercial Pd/C, owing to its distinctive crystal phase and local coordination environments. <jats:italic>In situ</jats:italic> attenuated total reflection Fourier transform infrared spectroscopy with isotopic labeling reveals that enhanced performance originates from optimized propylene adsorption energetics and accelerated *OH generation via efficient water activation. Density functional theory calculations confirm that Pd <jats:sub>17</jats:sub> Se <jats:sub>15</jats:sub> facilitates propylene adsorption and exhibits lower energy barriers for sequential hydroxylation than Pd <jats:sub>7</jats:sub> Se <jats:sub>4</jats:sub> . This study establishes the Pd‐Se phase‐dependent correlation in propylene electrooxidation to PG and advances the sustainable electrochemical upgrading strategy of light olefins.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"20 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145697161","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}
Shounian Chen, Yan Chen, Zutao Zhu, Zihao Wang, Xiangping Zhang, Zhongmei Li, Wenli Du, Chenglin Chang, Weifeng Shen
Metal–organic frameworks (MOFs) are promising adsorbents for carbon capture, while their structural complexity poses challenges for rapid screening. This study develops a novel deep learning model, CIF2MOFNet, which predicts CO 2 working capacity and CO 2 /N 2 selectivity of MOFs directly from their crystallographic information files (CIFs). In addition to the 2D structural projections used in previous methods, CIF2MOFNet incorporates an innovative 1D representation derived from atomic coordinates. This hybrid strategy effectively captures crucial spatial distributions and elemental compositions, which have often been overlooked in 2D simplifications. Thus, CIF2MOFNet achieves a significantly higher predictive accuracy, while circumventing the computational complexity associated with full 3D structural representations. Trained on 342,489 MOFs, CIF2MOFNet efficiently screens 7426 experimentally synthesized MOFs and identifies 321 high‐performance candidates, reducing computation time per MOF from 7393 s to just 0.021 s while maintaining strong predictive performance. Structural analysis of top candidates highlights that key adsorption‐related characteristics, including optimal pore size and functional group types, are linked to superior CO 2 adsorption performance, demonstrating strong potential for accelerating MOF discovery and guiding rational MOF design for efficient CO 2 capture. As an end‐to‐end model using CIF directly, CIF2MOFNet offers a universal strategy for rapid, high‐throughput screening across any potential nanoporous material database with CIF data, providing valuable insights for the design of next‐generation adsorbents.
{"title":"CIF2MOFNet : A deep learning model with multi‐dimensional coordinate features to accelerate MOF screening for CO 2 capture","authors":"Shounian Chen, Yan Chen, Zutao Zhu, Zihao Wang, Xiangping Zhang, Zhongmei Li, Wenli Du, Chenglin Chang, Weifeng Shen","doi":"10.1002/aic.70192","DOIUrl":"https://doi.org/10.1002/aic.70192","url":null,"abstract":"Metal–organic frameworks (MOFs) are promising adsorbents for carbon capture, while their structural complexity poses challenges for rapid screening. This study develops a novel deep learning model, CIF2MOFNet, which predicts CO <jats:sub>2</jats:sub> working capacity and CO <jats:sub>2</jats:sub> /N <jats:sub>2</jats:sub> selectivity of MOFs directly from their crystallographic information files (CIFs). In addition to the 2D structural projections used in previous methods, CIF2MOFNet incorporates an innovative 1D representation derived from atomic coordinates. This hybrid strategy effectively captures crucial spatial distributions and elemental compositions, which have often been overlooked in 2D simplifications. Thus, CIF2MOFNet achieves a significantly higher predictive accuracy, while circumventing the computational complexity associated with full 3D structural representations. Trained on 342,489 MOFs, CIF2MOFNet efficiently screens 7426 experimentally synthesized MOFs and identifies 321 high‐performance candidates, reducing computation time per MOF from 7393 s to just 0.021 s while maintaining strong predictive performance. Structural analysis of top candidates highlights that key adsorption‐related characteristics, including optimal pore size and functional group types, are linked to superior CO <jats:sub>2</jats:sub> adsorption performance, demonstrating strong potential for accelerating MOF discovery and guiding rational MOF design for efficient CO <jats:sub>2</jats:sub> capture. As an end‐to‐end model using CIF directly, CIF2MOFNet offers a universal strategy for rapid, high‐throughput screening across any potential nanoporous material database with CIF data, providing valuable insights for the design of next‐generation adsorbents.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"3 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145697239","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}
Hydrogen bonds (H‐bonds) govern ion transport by mediating ion–water interactions. In bulk solvent environments, tailoring ion clusters has proven effective in reconfiguring H‐bond networks to enhance ion mobility. However, under nanoscale confinement, it remains unclear how H‐bond networks and ion transport respond to complex ion clusters driven by intensified cation–anion interactions. Herein, molecular dynamics simulations reveal an ion cluster‐hydrogen bond coupling mechanism under nanoconfinement. Ion clustering stabilizes hydration shells and induces anisotropic rearrangement of H‐bond networks near channel walls, prolonging H‐bond lifetimes and strengthening wall‐parallel bonds that hinder ion mobility. Based on this mechanism, we regulate ion transport by modifying nanochannel surface groups to tune the H‐bond network. Hydrophobic MXene–F exhibits the largest increase in H‐bond lifetime and differences in diffusion coefficients. These insights offer a molecular‐level basis for designing efficient ion transport systems via H‐bond regulation.
{"title":"Coupling confined ion clusters with hydrogen bonds to modulate ion transport","authors":"Ruimin Li, Yayun Shi, Tianyue Qian, Mengdan Xian, Zhijun Zuo, Xiaowei Yang","doi":"10.1002/aic.70193","DOIUrl":"https://doi.org/10.1002/aic.70193","url":null,"abstract":"Hydrogen bonds (H‐bonds) govern ion transport by mediating ion–water interactions. In bulk solvent environments, tailoring ion clusters has proven effective in reconfiguring H‐bond networks to enhance ion mobility. However, under nanoscale confinement, it remains unclear how H‐bond networks and ion transport respond to complex ion clusters driven by intensified cation–anion interactions. Herein, molecular dynamics simulations reveal an ion cluster‐hydrogen bond coupling mechanism under nanoconfinement. Ion clustering stabilizes hydration shells and induces anisotropic rearrangement of H‐bond networks near channel walls, prolonging H‐bond lifetimes and strengthening wall‐parallel bonds that hinder ion mobility. Based on this mechanism, we regulate ion transport by modifying nanochannel surface groups to tune the H‐bond network. Hydrophobic MXene–F exhibits the largest increase in H‐bond lifetime and differences in diffusion coefficients. These insights offer a molecular‐level basis for designing efficient ion transport systems via H‐bond regulation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"22 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145697241","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}
Mengmeng Sun, Jie Cheng, Jingtao Bi, Yingying Zhao, Junbo Gong
This work presents a spherical crystallization method in water based on droplet‐confined crystallization and successfully achieves polymorph control by template‐induced nucleation. Two typical drugs, low‐melting pendimethalin and high‐melting celecoxib, are selected as the model substances. Pendimethalin droplets are generated in water upon heating, and then cooling induces the formation of spherical particles (Form I). Polyvinyl alcohol is employed to regulate the droplet interface, enabling the transformation of pendimethalin from stable Form I to metastable Form II. Furthermore, we exploit the melting point depression principle induced by the formation of an eutectic mixture, and successfully develop a eutectic‐assisted spherical crystallization method in water for the high‐melting celecoxib. Polyethylene glycol promotes the formation of stable CXB Form III, while polyvinylpyrrolidone facilitates the nucleation of metastable Form I. Mechanism analysis, via density functional theory and molecular dynamics, reveals that the interactions of solute‐solvent and solute‐additive govern thermodynamic phase behavior and polymorph selectivity.
{"title":"Droplet‐confined spherical crystallization in water and the polymorph control through template‐induced nucleation","authors":"Mengmeng Sun, Jie Cheng, Jingtao Bi, Yingying Zhao, Junbo Gong","doi":"10.1002/aic.70197","DOIUrl":"https://doi.org/10.1002/aic.70197","url":null,"abstract":"This work presents a spherical crystallization method in water based on droplet‐confined crystallization and successfully achieves polymorph control by template‐induced nucleation. Two typical drugs, low‐melting pendimethalin and high‐melting celecoxib, are selected as the model substances. Pendimethalin droplets are generated in water upon heating, and then cooling induces the formation of spherical particles (Form I). Polyvinyl alcohol is employed to regulate the droplet interface, enabling the transformation of pendimethalin from stable Form I to metastable Form II. Furthermore, we exploit the melting point depression principle induced by the formation of an eutectic mixture, and successfully develop a eutectic‐assisted spherical crystallization method in water for the high‐melting celecoxib. Polyethylene glycol promotes the formation of stable CXB Form III, while polyvinylpyrrolidone facilitates the nucleation of metastable Form I. Mechanism analysis, via density functional theory and molecular dynamics, reveals that the interactions of solute‐solvent and solute‐additive govern thermodynamic phase behavior and polymorph selectivity.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145697279","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}
Pan Hu, Lin Chen, Jiahui He, Zhenyang Dong, Chuang Qi, Kai Li, Lihao Liu, Yuhang Wang, Wei Guo, Ruixiang Liang, Xing Zhong, Jianguo Wang
The selective electrocatalytic oxidation (ECO) of aromatic CH bonds paired with the hydrogen evolution reaction (HER) offers promising paths to efficient energy use and sustainable organic electrosynthesis. Nevertheless, the intrinsic inertness of CH bonds and the complex electrooxidation pathway remain challenges. Herein, the NiO‐MnO 2 /GF and Pt/MnO/GF with heterointerfaces were fabricated and integrated into a flow electrolyzer for 4‐methylanisole selective electrooxidation to 4‐methoxybenzaldehyde with HER. The anode achieved 1.48 kg m −3 h −1 space–time yield of 4‐methoxybenzaldehyde, while the cathode concurrently produced 9.0 mmol h −1 H 2 . In situ spectroscopy and theoretical calculations demonstrated that Mn 3+ ‐O species promoted the activation of 4‐methylanisole during the electrooxidation process, while the NiO‐MnO 2 heterointerface enhanced 4‐methoxybenzaldehyde desorption and the Pt/MnO interface created electron‐rich Pt δ− sites, thereby accelerating HER kinetics. The ECO‖HER system achieved scalable performance in a three‐layer flow electrolyzer, confirming potential for industrial application. This study demonstrates a platform enabling concurrent fine‐chemical electrosynthesis and clean energy production.
{"title":"Coupling aromatic CH electrooxidation with hydrogen evolution in flow electrolyzer via interface‐engineered electrodes","authors":"Pan Hu, Lin Chen, Jiahui He, Zhenyang Dong, Chuang Qi, Kai Li, Lihao Liu, Yuhang Wang, Wei Guo, Ruixiang Liang, Xing Zhong, Jianguo Wang","doi":"10.1002/aic.70195","DOIUrl":"https://doi.org/10.1002/aic.70195","url":null,"abstract":"The selective electrocatalytic oxidation (ECO) of aromatic CH bonds paired with the hydrogen evolution reaction (HER) offers promising paths to efficient energy use and sustainable organic electrosynthesis. Nevertheless, the intrinsic inertness of CH bonds and the complex electrooxidation pathway remain challenges. Herein, the NiO‐MnO <jats:sub>2</jats:sub> /GF and Pt/MnO/GF with heterointerfaces were fabricated and integrated into a flow electrolyzer for 4‐methylanisole selective electrooxidation to 4‐methoxybenzaldehyde with HER. The anode achieved 1.48 kg m <jats:sup>−3</jats:sup> h <jats:sup>−1</jats:sup> space–time yield of 4‐methoxybenzaldehyde, while the cathode concurrently produced 9.0 mmol h <jats:sup>−1</jats:sup> H <jats:sub>2</jats:sub> . In situ spectroscopy and theoretical calculations demonstrated that Mn <jats:sup>3+</jats:sup> ‐O species promoted the activation of 4‐methylanisole during the electrooxidation process, while the NiO‐MnO <jats:sub>2</jats:sub> heterointerface enhanced 4‐methoxybenzaldehyde desorption and the Pt/MnO interface created electron‐rich Pt <jats:sup>δ−</jats:sup> sites, thereby accelerating HER kinetics. The ECO‖HER system achieved scalable performance in a three‐layer flow electrolyzer, confirming potential for industrial application. This study demonstrates a platform enabling concurrent fine‐chemical electrosynthesis and clean energy production.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"239 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145697238","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}
A model‐guided core–shell catalyst design is presented for methanol synthesis, featuring a phase change material (PCM) core encapsulated by a Cu–Zn–AlO (CZA) catalytic shell. The PCM enables in situ thermal management by absorbing reaction heat at its melting point, mitigates the kinetic decline at high temperatures and therefore avoids low conversion, prevents hot spots, and stabilizes the reaction temperature. A two‐dimensional axisymmetric, non‐isothermal packed‐bed reactor model (COMSOL 6.3) was developed for a 10 g system. Simulations evaluate three PCM candidates, that is, LiNO, 9 wt% LiCl + 91 wt% LiNO, and commercial H250, with melting points near 244–250°C. Results indicate that CO conversion can increase from 34.4% to 52.4%, and methanol production can improve by 69% compared to a conventional packed‐bed reactor. Beyond methanol synthesis, the PCM‐integrated core–shell concept provides a scalable approach for thermal control in exothermic reactions, improving reactor efficiency and safety.
{"title":"Phase change material integrated core–shell catalyst for in situ thermal control in methanol synthesis from syngas","authors":"Canan Karakaya, Tugba Turnaoglu","doi":"10.1002/aic.70159","DOIUrl":"https://doi.org/10.1002/aic.70159","url":null,"abstract":"A model‐guided core–shell catalyst design is presented for methanol synthesis, featuring a phase change material (PCM) core encapsulated by a Cu–Zn–AlO (CZA) catalytic shell. The PCM enables <jats:italic>in situ</jats:italic> thermal management by absorbing reaction heat at its melting point, mitigates the kinetic decline at high temperatures and therefore avoids low conversion, prevents hot spots, and stabilizes the reaction temperature. A two‐dimensional axisymmetric, non‐isothermal packed‐bed reactor model (COMSOL 6.3) was developed for a 10 g system. Simulations evaluate three PCM candidates, that is, LiNO, 9 wt% LiCl + 91 wt% LiNO, and commercial H250, with melting points near 244–250°C. Results indicate that CO conversion can increase from 34.4% to 52.4%, and methanol production can improve by 69% compared to a conventional packed‐bed reactor. Beyond methanol synthesis, the PCM‐integrated core–shell concept provides a scalable approach for thermal control in exothermic reactions, improving reactor efficiency and safety.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"14 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145697240","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}
Deyang Gao, Baolin Hou, Aiqin Wang, Mingyuan Zheng, Xiaodong Wang
Wire mesh is an effective internal component in a bubble column reactor to solve the efficiency decreasing problem due to bubble coalescence. In relevant studies, compared to low‐viscosity systems, high‐viscosity systems have rarely been investigated. This paper conducts a study of an aqueous glycerol solution‐nitrogen system with a high viscosity of 1.982 Pa·s. The hydrodynamic behavior of gas–liquid two‐phase flow is investigated by high‐speed imaging. To extract as much information as possible from the high‐viscosity system prone to generate and accumulate small bubbles, corresponding experimental and image processing methods are developed tailored for bubbles with different sizes. Different bubble cutting behaviors are observed and examined. The crucial hydrodynamic parameters under meshes with different structures are compared quantitatively. The gas–liquid interfacial area is calculated, and the enhancement of the mesh on the mass transfer process is discussed.
{"title":"An experimental study of bubbly flow in high‐viscosity liquid in a pseudo‐ 2D bubble column equipped with mesh using high‐speed imaging","authors":"Deyang Gao, Baolin Hou, Aiqin Wang, Mingyuan Zheng, Xiaodong Wang","doi":"10.1002/aic.70171","DOIUrl":"https://doi.org/10.1002/aic.70171","url":null,"abstract":"Wire mesh is an effective internal component in a bubble column reactor to solve the efficiency decreasing problem due to bubble coalescence. In relevant studies, compared to low‐viscosity systems, high‐viscosity systems have rarely been investigated. This paper conducts a study of an aqueous glycerol solution‐nitrogen system with a high viscosity of 1.982 Pa·s. The hydrodynamic behavior of gas–liquid two‐phase flow is investigated by high‐speed imaging. To extract as much information as possible from the high‐viscosity system prone to generate and accumulate small bubbles, corresponding experimental and image processing methods are developed tailored for bubbles with different sizes. Different bubble cutting behaviors are observed and examined. The crucial hydrodynamic parameters under meshes with different structures are compared quantitatively. The gas–liquid interfacial area is calculated, and the enhancement of the mesh on the mass transfer process is discussed.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"21 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145680722","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}
Data‐driven techniques leverage surrogate models to enable efficient computer‐aided molecular and process design (CAMPD). However, accurately modeling complex systems across a big design space often requires substantial data. To reduce data demand and improve design efficiency, the BayesCAMPD approach is proposed for the integrated design of molecules and processes using Bayesian optimization. It provides a data‐efficient and closed‐loop solution to data‐driven CAMPD through iterative data‐driven modeling, model‐based optimization, and validation of the solutions obtained. Based on limited data, BayesCAMPD systematically identifies and validates promising molecular and process solutions, finally converging to an optimal design. Through its application to the integrated design of solvents and extractive distillation processes, the proposed BayesCAMPD approach is demonstrated to be practically relevant and very efficient. Although BayesCAMPD incurs increased computational costs due to model updating and sequential optimization, it significantly reduces the need for large training datasets, offering a highly efficient solution for data‐driven CAMPD tasks.
{"title":"BayesCAMPD : Data‐efficient and closed‐loop integrated molecular and process design using Bayesian optimization","authors":"Zihao Wang, Teng Zhou, Kai Sundmacher","doi":"10.1002/aic.70191","DOIUrl":"https://doi.org/10.1002/aic.70191","url":null,"abstract":"Data‐driven techniques leverage surrogate models to enable efficient computer‐aided molecular and process design (CAMPD). However, accurately modeling complex systems across a big design space often requires substantial data. To reduce data demand and improve design efficiency, the BayesCAMPD approach is proposed for the integrated design of molecules and processes using Bayesian optimization. It provides a data‐efficient and closed‐loop solution to data‐driven CAMPD through iterative data‐driven modeling, model‐based optimization, and validation of the solutions obtained. Based on limited data, BayesCAMPD systematically identifies and validates promising molecular and process solutions, finally converging to an optimal design. Through its application to the integrated design of solvents and extractive distillation processes, the proposed BayesCAMPD approach is demonstrated to be practically relevant and very efficient. Although BayesCAMPD incurs increased computational costs due to model updating and sequential optimization, it significantly reduces the need for large training datasets, offering a highly efficient solution for data‐driven CAMPD tasks.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"138 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145680721","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}
Using N 2 ‐water and N 2 ‐glycerol aqueous solutions as working systems, this study systematically investigated the stable flow patterns of gas–liquid flow in a straight circular tube following a T‐junction, covering various circular tubes with different inner diameters (0.25–1 mm), gas flow rates ranging from 1 to 200 mL/min, liquid flow rates ranging from 1 to 10 mL/min. Firstly, a two‐phase flow pattern distribution map was explored to determine the slug flow region, clarifying its formation conditions. Then, the steel‐needle calibration method was proposed to achieve the liquid film thickness measurement, which is simple yet highly applicable, effectively eliminating the influence of tube curvature. Next, an empirical correlation was proposed to predict the film thickness based on force analysis. The flowchart for flow pattern demarcation and the adaptive measurement and universal prediction for liquid film thickness can help to get a deeper understanding of the gas–liquid performances in microchannels.
{"title":"Liquid film thickness in the slug flow pattern of gas–liquid flow in straight circular microchannels","authors":"Keyi Chen, Tianjiao Li, Yangcheng Lu","doi":"10.1002/aic.70176","DOIUrl":"https://doi.org/10.1002/aic.70176","url":null,"abstract":"Using N <jats:sub>2</jats:sub> ‐water and N <jats:sub>2</jats:sub> ‐glycerol aqueous solutions as working systems, this study systematically investigated the stable flow patterns of gas–liquid flow in a straight circular tube following a T‐junction, covering various circular tubes with different inner diameters (0.25–1 mm), gas flow rates ranging from 1 to 200 mL/min, liquid flow rates ranging from 1 to 10 mL/min. Firstly, a two‐phase flow pattern distribution map was explored to determine the slug flow region, clarifying its formation conditions. Then, the steel‐needle calibration method was proposed to achieve the liquid film thickness measurement, which is simple yet highly applicable, effectively eliminating the influence of tube curvature. Next, an empirical correlation was proposed to predict the film thickness based on force analysis. The flowchart for flow pattern demarcation and the adaptive measurement and universal prediction for liquid film thickness can help to get a deeper understanding of the gas–liquid performances in microchannels.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"57 7 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145680723","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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