The erosion of bed materials and coal ash on water-cooled walls presents a persistent technical challenge in circulating fluidized bed boiler systems, manifesting as increased frequency of unplanned shutdowns and elevated maintenance requirements. Traditional metal anti-wear devices, due to inherent structural limitations, struggle to achieve optimal coordination between velocity and pressure gradient fields, making them prone to erosion and limiting their overall wear resistance. This study proposes bionic anti-wear devices inspired by squid fin and shark dorsal fin. The experimental and simulation results show that bionic devices can optimize the coordination between the velocity and pressure gradient fields. Compared to the traditional right-angle triangular device, the shark dorsal fin-inspired device reduces the windward surface area by 3.25%, maximum pressure coefficient by 50%–60%, and the erosion rate by 93.55%. This study provides an innovative approach for developing next-generation anti-wear devices with enhanced wear resistance.
{"title":"Synergistic mitigation of erosion on vertical water-cooled walls with bionic anti-wear devices","authors":"Yiwei Gao, Xin Li, Hao Song, Yong Zhan, Kaigang Guo, Liping Wei","doi":"10.1002/aic.70185","DOIUrl":"10.1002/aic.70185","url":null,"abstract":"<p>The erosion of bed materials and coal ash on water-cooled walls presents a persistent technical challenge in circulating fluidized bed boiler systems, manifesting as increased frequency of unplanned shutdowns and elevated maintenance requirements. Traditional metal anti-wear devices, due to inherent structural limitations, struggle to achieve optimal coordination between velocity and pressure gradient fields, making them prone to erosion and limiting their overall wear resistance. This study proposes bionic anti-wear devices inspired by squid fin and shark dorsal fin. The experimental and simulation results show that bionic devices can optimize the coordination between the velocity and pressure gradient fields. Compared to the traditional right-angle triangular device, the shark dorsal fin-inspired device reduces the windward surface area by 3.25%, maximum pressure coefficient by 50%–60%, and the erosion rate by 93.55%. This study provides an innovative approach for developing next-generation anti-wear devices with enhanced wear resistance.</p>","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 3","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145759843","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}
This study explores the design, optimization, and simulation of membrane modules for effective ammonia-N recovery from biogas slurry using vacuum membrane distillation technology. Three distinct modules are specifically constructed, involving the original membrane module (OMM), aeration-enhanced membrane module (AMM), and stirring-enhanced membrane module (SMM). Compared to OMM, the flux of AMM and SMM increased by 85% and 72%, respectively, along with the ammonia-N recovery rate increasing by 43% and 40%, respectively, attributing to their enhanced turbulence and reduced concentration polarization. Computational fluid dynamics simulations unravel that both AMM and SMM exhibit optimized parameters compared to OMM, involving flow dynamics, shear stress distribution, and temperature gradients across the membrane interfaces, leading to improved ammonia-N flux and recovery rate. Through systematic comparisons, this study identifies optimal operating conditions for improved ammonia-N recovery efficiency, membrane longevity, and provides insights into membrane module modifications to address challenges regarding ammonia-N recovery from real-life biogas slurry.
{"title":"Design, optimization, and simulation of vacuum membrane distillation module recovering ammonia-N from biogas slurry","authors":"Yuchen Sun, Yicong Chen, Zeyang Zhang, Jingqi Lin, Dong Xia, Qingbiao Li, Yuanpeng Wang","doi":"10.1002/aic.70201","DOIUrl":"https://doi.org/10.1002/aic.70201","url":null,"abstract":"This study explores the design, optimization, and simulation of membrane modules for effective ammonia-N recovery from biogas slurry using vacuum membrane distillation technology. Three distinct modules are specifically constructed, involving the original membrane module (OMM), aeration-enhanced membrane module (AMM), and stirring-enhanced membrane module (SMM). Compared to OMM, the flux of AMM and SMM increased by 85% and 72%, respectively, along with the ammonia-N recovery rate increasing by 43% and 40%, respectively, attributing to their enhanced turbulence and reduced concentration polarization. Computational fluid dynamics simulations unravel that both AMM and SMM exhibit optimized parameters compared to OMM, involving flow dynamics, shear stress distribution, and temperature gradients across the membrane interfaces, leading to improved ammonia-N flux and recovery rate. Through systematic comparisons, this study identifies optimal operating conditions for improved ammonia-N recovery efficiency, membrane longevity, and provides insights into membrane module modifications to address challenges regarding ammonia-N recovery from real-life biogas slurry.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"18 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145752915","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}
Yuhui Yin, Chenhui Kou, Shengkun Jia, Xigang Yuan, Yiqing Luo
The standard Dynamic Mode Decomposition (DMD), when used in complex fluid flow modeling, often suffers from situations like noisy data and translational motion, leading to high errors and non-physical results. Meanwhile, purely physics-based numerical methods offer high accuracy but are computationally intensive. To bridge this gap, this paper proposes a Physics-Constrained Dynamic Mode Decomposition (PCDMD) framework, which integrates governing physical laws into the DMD to constrain predicted results by using Kalman correction. This hybrid approach retains the speed of DMD while improving accuracy by ensuring that predictions obey the underlying physics. We systematically evaluated the PCDMD on flow problems with increasing complexity, including lid-driven cavity flow, flow around a cylinder with concentration transport, and a rising bubble system. In each case, PCDMD significantly improves both the predictive accuracy and physical consistency. By balancing between the data-driven modeling and physical correction, the PCDMD remains robust under imperfect data and physical equations.
{"title":"Data–physics fusion for complex fluid systems based on Physics-Constrained Dynamic Mode Decomposition","authors":"Yuhui Yin, Chenhui Kou, Shengkun Jia, Xigang Yuan, Yiqing Luo","doi":"10.1002/aic.70170","DOIUrl":"10.1002/aic.70170","url":null,"abstract":"<p>The standard Dynamic Mode Decomposition (DMD), when used in complex fluid flow modeling, often suffers from situations like noisy data and translational motion, leading to high errors and non-physical results. Meanwhile, purely physics-based numerical methods offer high accuracy but are computationally intensive. To bridge this gap, this paper proposes a Physics-Constrained Dynamic Mode Decomposition (PCDMD) framework, which integrates governing physical laws into the DMD to constrain predicted results by using Kalman correction. This hybrid approach retains the speed of DMD while improving accuracy by ensuring that predictions obey the underlying physics. We systematically evaluated the PCDMD on flow problems with increasing complexity, including lid-driven cavity flow, flow around a cylinder with concentration transport, and a rising bubble system. In each case, PCDMD significantly improves both the predictive accuracy and physical consistency. By balancing between the data-driven modeling and physical correction, the PCDMD remains robust under imperfect data and physical equations.</p>","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 3","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145731332","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}
Pengli Chen, Saier Liu, Zhangyi Gao, Min Qiu, You Ma, Zhenlun Wang, Xin Jin, Zhiling Xin, Minjing Shang, Yuanhai Su
Flow pattern prediction in multiphase systems is essential for characterizing hydrodynamic properties and optimizing mass/heat transfer efficiency. Herein, we propose a generative artificial intelligence (GenAI) flow pattern prediction framework for rapidly processing and analyzing large–scale flow pattern image data, with the first application to predictive modeling of gas–liquid Taylor flow in microchannels. The forecasting results of this GenAI–based prediction framework do not consist of discrete flow pattern classification labels but rather intuitive, spatially resolved high-fidelity visualization results comparable to experimental observations under steady–state operating conditions (e.g., high–resolution flow pattern images captured by high–speed cameras). Notably, the proposed prediction framework overcomes the limitations of conventional methods that only provide category information of flow patterns. More importantly, the model evaluation results demonstrate that this framework can effectively model the correlation between operating conditions and corresponding flow characteristics within microchannels, thereby validating the great potential of this GenAI technology for multiphase flow research.
{"title":"Prediction of Taylor flow in microchannels based on generative artificial intelligence","authors":"Pengli Chen, Saier Liu, Zhangyi Gao, Min Qiu, You Ma, Zhenlun Wang, Xin Jin, Zhiling Xin, Minjing Shang, Yuanhai Su","doi":"10.1002/aic.70181","DOIUrl":"10.1002/aic.70181","url":null,"abstract":"<p>Flow pattern prediction in multiphase systems is essential for characterizing hydrodynamic properties and optimizing mass/heat transfer efficiency. Herein, we propose a generative artificial intelligence (GenAI) flow pattern prediction framework for rapidly processing and analyzing large–scale flow pattern image data, with the first application to predictive modeling of gas–liquid Taylor flow in microchannels. The forecasting results of this GenAI–based prediction framework do not consist of discrete flow pattern classification labels but rather intuitive, spatially resolved high-fidelity visualization results comparable to experimental observations under steady–state operating conditions (e.g., high–resolution flow pattern images captured by high–speed cameras). Notably, the proposed prediction framework overcomes the limitations of conventional methods that only provide category information of flow patterns. More importantly, the model evaluation results demonstrate that this framework can effectively model the correlation between operating conditions and corresponding flow characteristics within microchannels, thereby validating the great potential of this GenAI technology for multiphase flow research.</p>","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 3","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145731327","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}
Ibuprofen, a widely used nonsteroidal anti‐inflammatory drug (NSAID), is valued for its analgesic, antipyretic, and anti‐inflammatory properties. While batch synthesis remains dominant in industry due to its maturity, it presents drawbacks such as long reaction times, high energy consumption, and complex byproduct profiles. In response to growing demands for greener pharmaceutical manufacturing, continuous flow technology has emerged as a promising alternative. It offers enhanced efficiency, scalability, and environmental compatibility. This review highlights recent advancements in ibuprofen synthesis via batch and continuous flow approaches, with a focus on the development of catalytic systems, reactor optimization, and process intensification. The fundamental principles of flow chemistry and the current technical challenges are discussed. The study aims to provide insights into transitioning toward sustainable, high‐efficiency production of ibuprofen and to offer insights into broader applications of flow technology in pharmaceutical synthesiser.
{"title":"Toward sustainable and scalable synthesis of ibuprofen: Integrative insights into batch and continuous flow strategies","authors":"Weichen Yang, Yuxin Liu, Runzi Li, Jie Lv, Youli Zhang, Yanrong Ren, Ziliang Yuan, Zehui Zhang","doi":"10.1002/aic.70198","DOIUrl":"https://doi.org/10.1002/aic.70198","url":null,"abstract":"Ibuprofen, a widely used nonsteroidal anti‐inflammatory drug (NSAID), is valued for its analgesic, antipyretic, and anti‐inflammatory properties. While batch synthesis remains dominant in industry due to its maturity, it presents drawbacks such as long reaction times, high energy consumption, and complex byproduct profiles. In response to growing demands for greener pharmaceutical manufacturing, continuous flow technology has emerged as a promising alternative. It offers enhanced efficiency, scalability, and environmental compatibility. This review highlights recent advancements in ibuprofen synthesis via batch and continuous flow approaches, with a focus on the development of catalytic systems, reactor optimization, and process intensification. The fundamental principles of flow chemistry and the current technical challenges are discussed. The study aims to provide insights into transitioning toward sustainable, high‐efficiency production of ibuprofen and to offer insights into broader applications of flow technology in pharmaceutical synthesiser.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"160 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145717392","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 decomposition is a promising route for on‐demand hydrogen production. Herein, we report the synthesis of a compressive‐strained Ru/Y 2 O 3 ‐MgO catalyst that exhibits exceptional low‐temperature activity for ammonia decomposition. Comprehensive characterizations reveal an ultrathin nanosheet morphology with strong metal‐support interactions, which induce lattice mismatch and generate a compressive strain of approximately 4.9%. Kinetic modeling and density functional theory calculations both identify recombination desorption of N 2 as the rate‐determining step. The compressive strain modulates the electronic structure by shifting its center downward, thereby reducing the activation energy for NN bond recombination and enhancing catalytic performance. Remarkably, the optimized catalyst with ultralow Ru loading (0.91 wt%) achieves an unprecedented hydrogen production rate of 2479.9 mmol·g Ru−1 ·min −1 at 450°C, the highest reported value under comparable conditions. This work provides both kinetic and mechanistic insights into the role of strain engineering in promoting ammonia decomposition, offering a promising avenue for efficient hydrogen production.
{"title":"Efficient low‐temperature NH 3 decomposition to H 2 over strain‐engineered Ru/ Y 2 O 3 ‐ MgO : Kinetic and mechanistic insights","authors":"Dong Zhang, Bing‐Hao Wang, Ren‐Shi Tang, Jun‐Kang Guo, Zheng Li, Xing‐Chen Gong, Ji‐Zhou Yang, Jun‐Jun Yao, Le Xie, Lang Chen, Shuang‐Feng Yin","doi":"10.1002/aic.70187","DOIUrl":"https://doi.org/10.1002/aic.70187","url":null,"abstract":"Ammonia decomposition is a promising route for on‐demand hydrogen production. Herein, we report the synthesis of a compressive‐strained Ru/Y <jats:sub>2</jats:sub> O <jats:sub>3</jats:sub> ‐MgO catalyst that exhibits exceptional low‐temperature activity for ammonia decomposition. Comprehensive characterizations reveal an ultrathin nanosheet morphology with strong metal‐support interactions, which induce lattice mismatch and generate a compressive strain of approximately 4.9%. Kinetic modeling and density functional theory calculations both identify recombination desorption of N <jats:sub>2</jats:sub> as the rate‐determining step. The compressive strain modulates the electronic structure by shifting its center downward, thereby reducing the activation energy for NN bond recombination and enhancing catalytic performance. Remarkably, the optimized catalyst with ultralow Ru loading (0.91 wt%) achieves an unprecedented hydrogen production rate of 2479.9 mmol·g <jats:sub>Ru</jats:sub> <jats:sup>−1</jats:sup> ·min <jats:sup>−1</jats:sup> at 450°C, the highest reported value under comparable conditions. This work provides both kinetic and mechanistic insights into the role of strain engineering in promoting ammonia decomposition, offering a promising avenue for efficient hydrogen production.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"30 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145717393","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}
Benzoyl peroxide (BPO), a widely used diacyl peroxide, is typically synthesized via heterogeneous peroxidation of benzoyl chloride (BC) and H2O2 in batch reactors—a process that suffers from low space–time yields and safety concerns. This study developed a safe and efficient continuous-flow synthesis using packed-bed microreactors. Importantly, a kinetic model coupling intrinsic reaction kinetics and mass transfer was established and validated across different packing sizes, providing mechanistic insight into the heterogeneous liquid–liquid process. The main reaction followed a slow regime governed by both kinetics and mass transfer, whereas the hydrolysis side reaction occurred in a very slow regime with negligible mass transfer resistance. Consequently, packed-bed microreactors enhanced mass transfer and improved BPO selectivity. Under optimal conditions (NaOH/BC = 1.0, H2O2/BC = 0.6, 50°C), a 94.4% BPO yield was achieved within 120 s. The space–time yield was over 51 times that of batch reactors. This study offers insights for intensifying and scaling up diacyl peroxide syntheses.
{"title":"Heterogeneous peroxidation of benzoyl chloride with H2O2 in packed-bed microreactors: Reaction regime and kinetics","authors":"Yuyang Xu, Rao Chen, Mei Yang, Lixia Yang, Shuainan Zhao, Chaoqun Yao, Guangwen Chen","doi":"10.1002/aic.70196","DOIUrl":"https://doi.org/10.1002/aic.70196","url":null,"abstract":"Benzoyl peroxide (BPO), a widely used diacyl peroxide, is typically synthesized via heterogeneous peroxidation of benzoyl chloride (BC) and H<sub>2</sub>O<sub>2</sub> in batch reactors—a process that suffers from low space–time yields and safety concerns. This study developed a safe and efficient continuous-flow synthesis using packed-bed microreactors. Importantly, a kinetic model coupling intrinsic reaction kinetics and mass transfer was established and validated across different packing sizes, providing mechanistic insight into the heterogeneous liquid–liquid process. The main reaction followed a slow regime governed by both kinetics and mass transfer, whereas the hydrolysis side reaction occurred in a very slow regime with negligible mass transfer resistance. Consequently, packed-bed microreactors enhanced mass transfer and improved BPO selectivity. Under optimal conditions (NaOH/BC = 1.0, H<sub>2</sub>O<sub>2</sub>/BC = 0.6, 50°C), a 94.4% BPO yield was achieved within 120 s. The space–time yield was over 51 times that of batch reactors. This study offers insights for intensifying and scaling up diacyl peroxide syntheses.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"36 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145728747","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}
We address the identification of the actual stoichiometric network in reacting systems using composition measurements, extending our previous work (Fromer et al. I&ECR 2023). We generalize this algorithm for scenarios where not all species are measured and back-calculate the missing concentrations through the reaction extents of the candidate network. In addition to the prior global accuracy comparison among candidate reaction networks, we introduce a species-by-species F-test accuracy comparison between the most accurate reaction networks from the global assessment. We examine two case studies involving 7 and 11 species participate in 4 or 8 reactions, respectively. In the second case study, the 8 reactions are linearly dependent, presenting an additional challenge. The enhanced algorithm successfully identifies the actual reaction network as the most accurate, even with 4 of the 11 species not measured.
{"title":"Stoichiometry model identification for homogeneous reaction mixture: High-dimension and missing measurement case studies","authors":"Yafeng Xing, Yachao Dong, Christos Georgakis, Aaron Gould","doi":"10.1002/aic.70183","DOIUrl":"10.1002/aic.70183","url":null,"abstract":"<p>We address the identification of the actual stoichiometric network in reacting systems using composition measurements, extending our previous work (Fromer et al. I&ECR 2023). We generalize this algorithm for scenarios where not all species are measured and back-calculate the missing concentrations through the reaction extents of the candidate network. In addition to the prior global accuracy comparison among candidate reaction networks, we introduce a species-by-species <i>F</i>-test accuracy comparison between the most accurate reaction networks from the global assessment. We examine two case studies involving 7 and 11 species participate in 4 or 8 reactions, respectively. In the second case study, the 8 reactions are linearly dependent, presenting an additional challenge. The enhanced algorithm successfully identifies the actual reaction network as the most accurate, even with 4 of the 11 species not measured.</p>","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 3","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145711150","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}
Qiangbing Shi, Kaige Jia, Xiangping Zhang, Chuan Wang, Paul Cobden, Anna-Maria Beregi Amnéus, David Muren, Xiaoyan Ji
The development of advanced absorbents for effectively capturing carbon dioxide is crucial in mitigating greenhouse gas emissions. This study introduced a series of deep eutectic solvents (DESs) for CO2 capture and identified the most promising DESs with the stepwise screening method based on their absorption capacity, absorption rate, thermal stability, desorption efficiency, and apparent activation energy. Consequently, compared to the monoethanolamine (MEA), in the 30 wt% aqueous solutions, [1,2,3-Triazolium chloride][diethylenetriamine] ([TrizCl][DETA]) and [Piperazinium chloride][diethylenetriamine] ([PzCl][DETA]) improved the CO2 absorption capacities by 31% and 34%, absorption rates by 12% and 30%, and the amounts of CO2 desorbed by 42% and 23%, as well as reduced the apparent activation energies by 9% and 28%, respectively. Meanwhile, their thermal stabilities (degradation onset temperatures, Tonset) were enhanced by 101% and 32%, respectively. The FTIR and NMR analyses were conducted to provide deeper insights into the chemical absorption mechanism of CO2 by the DESs.
{"title":"Development and systematic evaluation of triamine-based functional deep eutectic solvents for efficient CO2 capture","authors":"Qiangbing Shi, Kaige Jia, Xiangping Zhang, Chuan Wang, Paul Cobden, Anna-Maria Beregi Amnéus, David Muren, Xiaoyan Ji","doi":"10.1002/aic.70184","DOIUrl":"10.1002/aic.70184","url":null,"abstract":"<p>The development of advanced absorbents for effectively capturing carbon dioxide is crucial in mitigating greenhouse gas emissions. This study introduced a series of deep eutectic solvents (DESs) for CO<sub>2</sub> capture and identified the most promising DESs with the stepwise screening method based on their absorption capacity, absorption rate, thermal stability, desorption efficiency, and apparent activation energy. Consequently, compared to the monoethanolamine (MEA), in the 30 wt% aqueous solutions, [1,2,3-Triazolium chloride][diethylenetriamine] ([TrizCl][DETA]) and [Piperazinium chloride][diethylenetriamine] ([PzCl][DETA]) improved the CO<sub>2</sub> absorption capacities by 31% and 34%, absorption rates by 12% and 30%, and the amounts of CO<sub>2</sub> desorbed by 42% and 23%, as well as reduced the apparent activation energies by 9% and 28%, respectively. Meanwhile, their thermal stabilities (degradation onset temperatures, <i>T</i><sub>onset</sub>) were enhanced by 101% and 32%, respectively. The FTIR and NMR analyses were conducted to provide deeper insights into the chemical absorption mechanism of CO<sub>2</sub> by the DESs.</p>","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"72 3","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://aiche.onlinelibrary.wiley.com/doi/epdf/10.1002/aic.70184","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145718462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Liquid–liquid interfacial polymerization (IP) serves as a facile method for fabricating covalent organic framework (COF) membranes, while designing task‐specific IP systems remains a huge challenge. This work proposes a rational strategy to achieve controlled IP by monomer–catalyst–biphasic solvents matching, integrating thermodynamic predictions and dynamic insights. For the IP engineering, ionic liquids (ILs) are introduced into the biphasic solvent system due to their unique physicochemical properties. Utilizing conductor‐like screening model for realistic solvents (COSMO‐RS) calculations, deep learning‐aided physical properties predictions, and molecular dynamics simulations, 10 promising pairs were identified from 622 candidates. This strategy enables the transition from highly cross‐linked amorphous membranes to uniform crystalline membranes with reduced thickness (from 520 to 124 nm), synergizing thermodynamic partition and diffusion regulation. The membranes exhibit increased water permeance (from 0.022 to 7.43 L·m −2 ·h −1 ·bar −1 ) and high antibiotic desalination efficiency. Furthermore, this strategy is successfully extended to other COF membranes, enriching the tuning flexibility of IP system for the development of novel COF membranes.
{"title":"Rationally engineering interfacial polymerization toward covalent organic framework membranes mediated by ionic liquids","authors":"Ke Wang, Wei Cao, Kunchi Xie, Shuyun Gu, Siyao Li, Zhiwen Qi, Zhen Song, Zhi Xu","doi":"10.1002/aic.70186","DOIUrl":"https://doi.org/10.1002/aic.70186","url":null,"abstract":"Liquid–liquid interfacial polymerization (IP) serves as a facile method for fabricating covalent organic framework (COF) membranes, while designing task‐specific IP systems remains a huge challenge. This work proposes a rational strategy to achieve controlled IP by monomer–catalyst–biphasic solvents matching, integrating thermodynamic predictions and dynamic insights. For the IP engineering, ionic liquids (ILs) are introduced into the biphasic solvent system due to their unique physicochemical properties. Utilizing conductor‐like screening model for realistic solvents (COSMO‐RS) calculations, deep learning‐aided physical properties predictions, and molecular dynamics simulations, 10 promising pairs were identified from 622 candidates. This strategy enables the transition from highly cross‐linked amorphous membranes to uniform crystalline membranes with reduced thickness (from 520 to 124 nm), synergizing thermodynamic partition and diffusion regulation. The membranes exhibit increased water permeance (from 0.022 to 7.43 L·m <jats:sup>−2</jats:sup> ·h <jats:sup>−1</jats:sup> ·bar <jats:sup>−1</jats:sup> ) and high antibiotic desalination efficiency. Furthermore, this strategy is successfully extended to other COF membranes, enriching the tuning flexibility of IP system for the development of novel COF membranes.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"77 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145704157","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}