Quantifying surfactant effects in bubble columns remains challenging. The difficulty lies in linking local interfacial phenomena, such as bubble deformation and liquid-film drainage, to macro-scale hydrodynamics. In our previous study (Liu et al., AIChE J. 2025; 71 (10):e18902), the Marrucci number (Ma)—the ratio of resistance induced by surface tension gradients to the driving force during liquid film drainage—was identified as a key parameter for quantifying surfactant effects, and a critical velocity correlation was developed based on bubble coalescence experiments. In this work, the critical velocity model was incorporated into the coalescence kernel within the PBM framework, and the CFD–PBM simulations reproduced the Sauter mean diameter () observed in experiments for various ethanol concentrations. Additional simulations in propanol solutions further demonstrate the model's applicability by capturing the distinct interfacial effects of different surfactants. These findings show the model's potential to reflect surfactant effects in macro-scale fluid dynamics.
量化表面活性剂在气泡柱中的作用仍然具有挑战性。难点在于将局部界面现象，如气泡变形和液膜排水，与宏观尺度的流体力学联系起来。在我们之前的研究中（Liu et al., AIChE J. 2025; 71 (10):e18902），将马鲁奇数（Ma）——液膜排水过程中表面张力梯度引起的阻力与驱动力之比——确定为量化表面活性剂效应的关键参数，并基于气泡聚结实验建立了临界速度相关性。在这项工作中，临界速度模型被纳入到PBM框架内的聚结核中，CFD-PBM模拟再现了不同乙醇浓度实验中观察到的Sauter平均直径（d32 $$ {d}_{32} $$）。在丙醇溶液中的其他模拟通过捕获不同表面活性剂的不同界面效应进一步证明了该模型的适用性。这些发现显示了该模型在宏观流体动力学中反映表面活性剂效应的潜力。
{"title":"CFD–PBM simulation of surfactant effects in bubble columns: Coalescence modeling based on critical velocity","authors":"Quan Liu, Fan Xu, Xiaoping Guan, Ning Yang","doi":"10.1002/aic.70354","DOIUrl":"https://doi.org/10.1002/aic.70354","url":null,"abstract":"Quantifying surfactant effects in bubble columns remains challenging. The difficulty lies in linking local interfacial phenomena, such as bubble deformation and liquid-film drainage, to macro-scale hydrodynamics. In our previous study (Liu et al., <i>AIChE J</i>. 2025; 71 (10):e18902), the Marrucci number (Ma)—the ratio of resistance induced by surface tension gradients to the driving force during liquid film drainage—was identified as a key parameter for quantifying surfactant effects, and a critical velocity correlation was developed based on bubble coalescence experiments. In this work, the critical velocity model was incorporated into the coalescence kernel within the PBM framework, and the CFD–PBM simulations reproduced the Sauter mean diameter (<span data-altimg=\"/cms/asset/c0819298-36c6-4821-be31-0a488b1458e9/aic70354-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"1\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/aic70354-math-0001.png\"><mjx-semantics><mjx-mrow><mjx-msub data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"latinletter\" data-semantic-speech=\"d 32\" data-semantic-type=\"subscript\"><mjx-mi data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\"><mjx-c></mjx-c></mjx-mi><mjx-script style=\"vertical-align: -0.15em;\"><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\" size=\"s\"><mjx-c></mjx-c><mjx-c></mjx-c></mjx-mn></mjx-script></mjx-msub></mjx-mrow></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:00011541:media:aic70354:aic70354-math-0001\" display=\"inline\" location=\"graphic/aic70354-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><mrow><msub data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"latinletter\" data-semantic-speech=\"d 32\" data-semantic-type=\"subscript\"><mi data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"italic\" data-semantic-parent=\"2\" data-semantic-role=\"latinletter\" data-semantic-type=\"identifier\">d</mi><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\">32</mn></msub></mrow>$$ {d}_{32} $$</annotation></semantics></math></mjx-assistive-mml></mjx-container>) observed in experiments for various ethanol concentrations. Additional simulations in propanol solutions further demonstrate the model's applicability by capturing the distinct interfacial effects of different surfactants. These findings show the model's potential to reflect surfactant effects in macro-scale fluid dynamics.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"77 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507465","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}
Waste polyethylene terephthalate (PET) methanolysis into dimethyl terephthalate (DMT) is a promising route for industrial application but still faces harsh methanolysis conditions and low economic effectiveness. Herein, we proposed a strategy for the upcycling waste PET into the high-value dimethyl 1,4-cyclohexanedicarboxylate (DMCD) via two-step coupled PET methanolysis and DMT hydrogenation at mild reaction conditions. density functional theory-based various quantum chemical descriptors of deep eutectic solvents and corresponding DMT yields were correlated using machine learning algorithms, and found that metal-free 1,5-diazabicyclo[4.3.0]non-5-ene/4-methylimidazole possesses the best catalytic performance for PET methanolysis with DMT and ethylene glycol yields reaching 95% and 89%, respectively, under mild conditions, and exhibits good applicability to various real waste PET and other polyesters. The novel Ru/Al2O3 catalyst for resultant DMT hydrogenation was developed to yield 99.1% DMCD at 160°C, 4 MPa H2 with superb catalytic activity and stability. This work provides a two-step integrated upcycling route for waste PET.
{"title":"Two-step coupled methanolysis and hydrogenation process for upcycling waste PET into high-value 1,4-cyclohexanedicarboxylate","authors":"Xin Wei, Weixiao Sun, Xiashi Wang, Jing Zhang, Weizhen Sun, Zhenhao Xi, Pingwei Liu, Ling Zhao, Weizhong Zheng","doi":"10.1002/aic.70359","DOIUrl":"https://doi.org/10.1002/aic.70359","url":null,"abstract":"Waste polyethylene terephthalate (PET) methanolysis into dimethyl terephthalate (DMT) is a promising route for industrial application but still faces harsh methanolysis conditions and low economic effectiveness. Herein, we proposed a strategy for the upcycling waste PET into the high-value dimethyl 1,4-cyclohexanedicarboxylate (DMCD) via two-step coupled PET methanolysis and DMT hydrogenation at mild reaction conditions. density functional theory-based various quantum chemical descriptors of deep eutectic solvents and corresponding DMT yields were correlated using machine learning algorithms, and found that metal-free 1,5-diazabicyclo[4.3.0]non-5-ene/4-methylimidazole possesses the best catalytic performance for PET methanolysis with DMT and ethylene glycol yields reaching 95% and 89%, respectively, under mild conditions, and exhibits good applicability to various real waste PET and other polyesters. The novel Ru/Al<sub>2</sub>O<sub>3</sub> catalyst for resultant DMT hydrogenation was developed to yield 99.1% DMCD at 160°C, 4 MPa H<sub>2</sub> with superb catalytic activity and stability. This work provides a two-step integrated upcycling route for waste PET.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"20 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507228","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}
Catalyzing polysulfide conversion is vital to mitigate shuttle effects and boost reaction kinetics in Li–S batteries (LSBs). Transition metal dichalcogenides serve as efficient catalysts due to their strong polarity and adjustable electronic structures; however, their practical application remains challenged by sluggish conversion kinetics and insufficient lithium polysulfides (LiPSs) adsorption. Here, we propose a cation substitution strategy which induces lattice distortion for d–p hybridization modulation in cobalt disulfide (CoS2) for realizing improved sulfur redox kinetics and polysulfide adsorption. The electronic structure modulation mechanism is revealed by rationally tuning the d–p hybridization degree via doping various cations (Cu2+, Ni3+, and Mn3+). Among these cations, the Ni incorporation into CoS2 lattice induces symmetric and moderate lattice distortion and manipulates the d-band center of Co sites, resulting in enhanced d–p hybridization and improved mass transfer and adsorption of LiPSs. Consequently, the Ni-doped sulfur host exhibits an ultralow decay rate of 0.063% per cycle after 500 cycles at 2 C, and even at a demanding sulfur loading of 6.38 mg cm−2, it retains a high reversible capacity of 501 mAh g−1 after 60 cycles. The pouch cell demonstration further substantiates its high practical potential of a considerable 203 Wh kg−1 energy density, delivering stable cycling performance with 73% capacity retention after 100 cycles. This work brings valuable design considerations in d–p hybridization modulation for advancing catalytic sulfur redox reactions in LSBs and paves the way for their practical applications as next-generation energy storage systems.
催化多硫化物转化对于减轻穿梭效应和提高锂硫电池（LSBs）的反应动力学至关重要。过渡金属二硫族化合物极性强，电子结构可调，是高效催化剂；然而，它们的实际应用仍然受到转化动力学缓慢和锂多硫化物（LiPSs）吸附不足的挑战。在这里，我们提出了一种阳离子取代策略，该策略诱导晶格畸变以实现二硫化钴（CoS2）的d-p杂化调制，以实现改进的硫氧化还原动力学和多硫吸附。通过掺杂不同阳离子（Cu2+、Ni3+和Mn3+）合理调整d-p杂化度，揭示了电子结构的调制机制。在这些阳离子中，Ni掺入CoS2晶格引起对称和适度的晶格畸变，并操纵Co位的d带中心，从而增强了d-p杂化，改善了LiPSs的传质和吸附。因此，在2℃下，在500次循环后，ni掺杂硫主体显示出0.063%的超低衰减率，即使在6.38 mg cm−2的高硫负荷下，在60次循环后，它仍保持501 mAh g−1的高可逆容量。袋状电池的演示进一步证实了其高实用潜力，能量密度高达203 Wh kg−1，在100次循环后提供稳定的循环性能，容量保持率为73%。这项工作为推进lsdb中催化硫氧化还原反应的d-p杂化调制带来了有价值的设计考虑，并为其作为下一代储能系统的实际应用铺平了道路。
{"title":"Cation-substitution-induced d–p hybridization modulation in catalytic metal sulfides for lithium–sulfur batteries","authors":"Xiaoyan Sun, Jingjing Tian, Yuexia Li, Tong Li, Ying Song, Yufa Feng, Kaixiang Shi, Zhengyu Ju, Hao Li, Quanbing Liu","doi":"10.1002/aic.70362","DOIUrl":"https://doi.org/10.1002/aic.70362","url":null,"abstract":"Catalyzing polysulfide conversion is vital to mitigate shuttle effects and boost reaction kinetics in Li–S batteries (LSBs). Transition metal dichalcogenides serve as efficient catalysts due to their strong polarity and adjustable electronic structures; however, their practical application remains challenged by sluggish conversion kinetics and insufficient lithium polysulfides (LiPSs) adsorption. Here, we propose a cation substitution strategy which induces lattice distortion for <i>d</i>–<i>p</i> hybridization modulation in cobalt disulfide (CoS<sub>2</sub>) for realizing improved sulfur redox kinetics and polysulfide adsorption. The electronic structure modulation mechanism is revealed by rationally tuning the <i>d</i>–<i>p</i> hybridization degree via doping various cations (Cu<sup>2+</sup>, Ni<sup>3+</sup>, and Mn<sup>3+</sup>). Among these cations, the Ni incorporation into CoS<sub>2</sub> lattice induces symmetric and moderate lattice distortion and manipulates the <i>d</i>-band center of Co sites, resulting in enhanced <i>d</i>–<i>p</i> hybridization and improved mass transfer and adsorption of LiPSs. Consequently, the Ni-doped sulfur host exhibits an ultralow decay rate of 0.063% per cycle after 500 cycles at 2 C, and even at a demanding sulfur loading of 6.38 mg cm<sup>−2</sup>, it retains a high reversible capacity of 501 mAh g<sup>−1</sup> after 60 cycles. The pouch cell demonstration further substantiates its high practical potential of a considerable 203 Wh kg<sup>−1</sup> energy density, delivering stable cycling performance with 73% capacity retention after 100 cycles. This work brings valuable design considerations in <i>d</i>–<i>p</i> hybridization modulation for advancing catalytic sulfur redox reactions in LSBs and paves the way for their practical applications as next-generation energy storage systems.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"58 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507364","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}
Chen Wang, Hongxia Lv, Shijie Shan, Iman Bahrabadi Jovein, Paul Figiel, Biaohua Chen, Yubing Xu, Gabriele Sadowski, Christoph Held, Gangqiang Yu
The development of technologies for capturing greenhouse gases is crucial for mitigating global warming. In this work, we systematically investigated the absorption mechanisms of N2O and CO2 using deep eutectic solvents (DES) as absorbents from both thermodynamic and molecular perspectives. Through the COSMO-RS model, the effects of physicochemical properties such as viscosity and thermal stability of DES on the gas absorption performance were comprehensively considered, and three DESs from 144 DES combinations were screened out for further investigation. By comparing the predicted solubilities of N2O and CO2 in DES from both COSMO-RS and PC-SAFT models with experimental data, PC-SAFT was found to provide more accurate quantitative predictions. Thermodynamic analysis indicated that the absorption of N2O and CO2 by DES is a spontaneous and exothermic process. Furthermore, the molecular mechanism underlying the absorption of N2O and CO2 by DES was elucidated through quantum chemical (QC) calculations and molecular dynamics (MD) simulations.
{"title":"Deep eutectic solvents for simultaneous CO2 and N2O capture: PC-SAFT modeling and molecular insights","authors":"Chen Wang, Hongxia Lv, Shijie Shan, Iman Bahrabadi Jovein, Paul Figiel, Biaohua Chen, Yubing Xu, Gabriele Sadowski, Christoph Held, Gangqiang Yu","doi":"10.1002/aic.70360","DOIUrl":"https://doi.org/10.1002/aic.70360","url":null,"abstract":"The development of technologies for capturing greenhouse gases is crucial for mitigating global warming. In this work, we systematically investigated the absorption mechanisms of N<sub>2</sub>O and CO<sub>2</sub> using deep eutectic solvents (DES) as absorbents from both thermodynamic and molecular perspectives. Through the COSMO-RS model, the effects of physicochemical properties such as viscosity and thermal stability of DES on the gas absorption performance were comprehensively considered, and three DESs from 144 DES combinations were screened out for further investigation. By comparing the predicted solubilities of N<sub>2</sub>O and CO<sub>2</sub> in DES from both COSMO-RS and PC-SAFT models with experimental data, PC-SAFT was found to provide more accurate quantitative predictions. Thermodynamic analysis indicated that the absorption of N<sub>2</sub>O and CO<sub>2</sub> by DES is a spontaneous and exothermic process. Furthermore, the molecular mechanism underlying the absorption of N<sub>2</sub>O and CO<sub>2</sub> by DES was elucidated through quantum chemical (QC) calculations and molecular dynamics (MD) simulations.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"310 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507463","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}
Rui Wang, Guihua Yang, Wanting Li, Siyu Nie, Wei Zhang, Bingbing Gong
The synthesis of 1,4-butynediol via formaldehyde ethynylation is a process of considerable industrial importance. Herein, Cu-Bi catalysts were synthesized via a co-precipitation method. The optimized Cu-Bi catalyst with 10 wt% Bi loading (denoted as CuO/10Bi2O3) delivered outstanding performance, providing a 1,4-butynediol yield of 74% at 94% selectivity. Remarkably, it maintained a 60% yield with 94% selectivity after 100 h of continuous operation, demonstrating stability on par with that of the commercial RK catalyst. Kinetic studies determined an activation energy of only 28.64 kJ/mol for CuO/10Bi2O3, significantly lower than the 64.88 kJ/mol measured for the RK catalyst. Furthermore, combined structural characterizations, density functional theory calculations, and Bader charge analyses reveal that the Cu-Bi electronic synergy and abundant oxygen vacancies in CuO/10Bi2O3 stabilize Cu+ sites, suppress their over-reduction, and further stabilize the Cu2C2 active center, ultimately endowing the catalyst with high activity and long lifetime.
{"title":"Oxygen-vacancy-driven Cu-Bi catalyst for highly efficient formaldehyde ethynylation toward 1,4-butynediol","authors":"Rui Wang, Guihua Yang, Wanting Li, Siyu Nie, Wei Zhang, Bingbing Gong","doi":"10.1002/aic.70334","DOIUrl":"https://doi.org/10.1002/aic.70334","url":null,"abstract":"The synthesis of 1,4-butynediol via formaldehyde ethynylation is a process of considerable industrial importance. Herein, Cu-Bi catalysts were synthesized via a co-precipitation method. The optimized Cu-Bi catalyst with 10 wt% Bi loading (denoted as CuO/10Bi<sub>2</sub>O<sub>3</sub>) delivered outstanding performance, providing a 1,4-butynediol yield of 74% at 94% selectivity. Remarkably, it maintained a 60% yield with 94% selectivity after 100 h of continuous operation, demonstrating stability on par with that of the commercial RK catalyst. Kinetic studies determined an activation energy of only 28.64 kJ/mol for CuO/10Bi<sub>2</sub>O<sub>3</sub>, significantly lower than the 64.88 kJ/mol measured for the RK catalyst. Furthermore, combined structural characterizations, density functional theory calculations, and Bader charge analyses reveal that the Cu-Bi electronic synergy and abundant oxygen vacancies in CuO/10Bi<sub>2</sub>O<sub>3</sub> stabilize Cu<sup>+</sup> sites, suppress their over-reduction, and further stabilize the Cu<sub>2</sub>C<sub>2</sub> active center, ultimately endowing the catalyst with high activity and long lifetime.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"60 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507229","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 novel method for measuring mixing is proposed and applied to the smoothed particle hydrodynamics (SPH) simulation of multiphase flows in a co-rotating twin screw extruder. The core principle utilizes the inherent SPH particle identification number (ID) to define the local mixing index of particles based on the weighted average of their ID differences from adjacent particles. A two-dimensional SPH simulation of a droplet dispersing in a continuous phase is demonstrated, and the results agree well with those of a purpose-built visual experiment. Simulations reveal the deformation and breakup dynamics of droplets at different initial locations (near the screw, cavity center, and barrel). The proposed mixing measurement method can not only measure distributive mixing of the continuous phase but also capture the key events in dispersing mixing of droplets, such as droplet breakup and coalescence. It offers a robust tool for analyzing mixing processes for particle-based simulations.
{"title":"A novel measurement method for mixing in smoothed particle hydrodynamics simulation of multiphase flow in a twin screw extruder","authors":"Tianwen Dong, Tianlei Liu, Huiwen Yu","doi":"10.1002/aic.70352","DOIUrl":"https://doi.org/10.1002/aic.70352","url":null,"abstract":"A novel method for measuring mixing is proposed and applied to the smoothed particle hydrodynamics (SPH) simulation of multiphase flows in a co-rotating twin screw extruder. The core principle utilizes the inherent SPH particle identification number (ID) to define the local mixing index of particles based on the weighted average of their ID differences from adjacent particles. A two-dimensional SPH simulation of a droplet dispersing in a continuous phase is demonstrated, and the results agree well with those of a purpose-built visual experiment. Simulations reveal the deformation and breakup dynamics of droplets at different initial locations (near the screw, cavity center, and barrel). The proposed mixing measurement method can not only measure distributive mixing of the continuous phase but also capture the key events in dispersing mixing of droplets, such as droplet breakup and coalescence. It offers a robust tool for analyzing mixing processes for particle-based simulations.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"16 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147507231","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}
Hong Quan, Yaxing Zhang, Can Lv, Yimin Deng, Helei Liu
A biphasic aqueous solvent of 25% aminoethylethanolamine (AEEA)/50% diethylethanolamine (DEEA) has attracted much attention because of its cheap raw material, fast CO 2 absorption rate and low adsorption/desorption energy consumption. In this work, the mass transfer model of CO 2 absorption into biphasic solvent of DEEA–AEEA in structured packed columns was investigated. The influence of operating parameters on KGav in a regular packed column is investigated and discussed. Meanwhile, mass transfer mechanism of CO 2 absorption into biphasic solvent of DEEA–AEEA was comprehensively examcned. In addition, the prediction model of KGav is constructed by introducing the phase separation volume, and the error of the empirical correlation is 7%. On this basis, three machine learning algorithms, that is, backpropagation neural network (BPNN), radial basis function neural network (RBFNN) and random forest (RF) algorithms, were used to construct the KGav model, and the AAD of the models was less than 3%.
25%氨基乙基乙醇胺(AEEA)/50%二乙基乙醇胺（DEEA）双相水溶液因其原料便宜、co2吸收率快、吸附/解吸能耗低而备受关注。本文研究了结构填料塔中CO 2吸附到dea - aeea双相溶剂中的传质模型。研究和讨论了操作参数对常规填料塔中kggav的影响。同时，对dea - aeea双相溶剂吸收co2的传质机理进行了全面考察。此外，通过引入相分离体积，构建了K - G - a - v的预测模型，经验相关误差为7%。在此基础上，采用反向传播神经网络（BPNN）、径向基函数神经网络（RBFNN）和随机森林（RF）算法三种机器学习算法构建K - G - a - v模型，模型的AAD小于3%。
{"title":"Reaction and mass transfer mechanism of CO 2 absorption into biphasic solvent of DEEA–AEEA","authors":"Hong Quan, Yaxing Zhang, Can Lv, Yimin Deng, Helei Liu","doi":"10.1002/aic.70325","DOIUrl":"https://doi.org/10.1002/aic.70325","url":null,"abstract":"A biphasic aqueous solvent of 25% aminoethylethanolamine (AEEA)/50% diethylethanolamine (DEEA) has attracted much attention because of its cheap raw material, fast CO <jats:sub>2</jats:sub> absorption rate and low adsorption/desorption energy consumption. In this work, the mass transfer model of CO <jats:sub>2</jats:sub> absorption into biphasic solvent of DEEA–AEEA in structured packed columns was investigated. The influence of operating parameters on <jats:italic>K</jats:italic> <jats:sub>G</jats:sub> <jats:italic>a</jats:italic> <jats:sub>v</jats:sub> in a regular packed column is investigated and discussed. Meanwhile, mass transfer mechanism of CO <jats:sub>2</jats:sub> absorption into biphasic solvent of DEEA–AEEA was comprehensively examcned. In addition, the prediction model of <jats:italic>K</jats:italic> <jats:sub>G</jats:sub> <jats:italic>a</jats:italic> <jats:sub>v</jats:sub> is constructed by introducing the phase separation volume, and the error of the empirical correlation is 7%. On this basis, three machine learning algorithms, that is, backpropagation neural network (BPNN), radial basis function neural network (RBFNN) and random forest (RF) algorithms, were used to construct the <jats:italic>K</jats:italic> <jats:sub>G</jats:sub> <jats:italic>a</jats:italic> <jats:sub>v</jats:sub> model, and the AAD of the models was less than 3%.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"231 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147478064","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}
Gravity‐driven dense granular flow in a hopper is investigated using a fixed‐grain‐number discrete element method. Two flow regimes are identified: a fluid‐like flow at low grain numbers, with a flow rate governed by filling height, and a Beverloo flow at high grain numbers, where the flow rate becomes independent of filling height. The transition grain number increases with outlet size. In the Beverloo regime, a dynamic force arch forms above the outlet, accompanied by a dynamic Janssen effect at the sidewalls, which causes contact forces along the central axis to saturate. These findings provide a micromechanical explanation for the constant flow rate and advance the understanding of granular flow transitions.
{"title":"Filling height dependence of dense granular flow in a hopper: Transition from fluid‐like flow to Beverloo flow","authors":"Zaixin Wang, Xiangui Chen, Yuqing Zhang, Huahai Zhang, Limin Wang, Decai Huang","doi":"10.1002/aic.70337","DOIUrl":"https://doi.org/10.1002/aic.70337","url":null,"abstract":"Gravity‐driven dense granular flow in a hopper is investigated using a fixed‐grain‐number discrete element method. Two flow regimes are identified: a fluid‐like flow at low grain numbers, with a flow rate governed by filling height, and a Beverloo flow at high grain numbers, where the flow rate becomes independent of filling height. The transition grain number increases with outlet size. In the Beverloo regime, a dynamic force arch forms above the outlet, accompanied by a dynamic Janssen effect at the sidewalls, which causes contact forces along the central axis to saturate. These findings provide a micromechanical explanation for the constant flow rate and advance the understanding of granular flow transitions.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"20 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147478065","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}
Gesa Brauneck, Anton Brass, Artiom Boreiko, Marvin Ueßeler, Marcel Mann, Johannes Pastoors, Valentin Steier, Philipp Eibl, Christian Witz, Dorothea M. Schütterle, Ivan Schlembach, Miriam A. Rosenbaum, Jorgen Magnus
Filamentous microorganisms exhibit complex morphologies that influence product formation and are affected by various bioprocess parameters. Consistent morphology is therefore essential for comparable results during scale‐up. This study investigates the scale‐up of Streptomyces species ( Streptomyces spp.) cultivations from shake flasks to stirred‐tank reactors while maintaining comparable morphology. Shake flask cultivations demonstrated that variations in hydromechanical stress, quantified by the energy dissipation rate, strongly affect the morphology of Streptomyces spp., confirming its relevance for scale‐up. A scale‐up based on the average energy dissipation rate led to altered morphology. Alternatively, the maximum energy dissipation rate was investigated, as it reflects hydromechanical stress more accurately. Since prior determination or measurement is unfeasible, computational fluid dynamics (CFD) simulations were applied for systematic quantification. Scale‐up based on these simulations resulted in improved morphological consistency across scales, suggesting a new scale‐up parameter. To overcome oxygen limitations, pure oxygen aeration was implemented, further enhancing morphological comparability.
{"title":"Scale‐up of Streptomyces species cultivations based on the morphological response to the energy dissipation rate","authors":"Gesa Brauneck, Anton Brass, Artiom Boreiko, Marvin Ueßeler, Marcel Mann, Johannes Pastoors, Valentin Steier, Philipp Eibl, Christian Witz, Dorothea M. Schütterle, Ivan Schlembach, Miriam A. Rosenbaum, Jorgen Magnus","doi":"10.1002/aic.70348","DOIUrl":"https://doi.org/10.1002/aic.70348","url":null,"abstract":"Filamentous microorganisms exhibit complex morphologies that influence product formation and are affected by various bioprocess parameters. Consistent morphology is therefore essential for comparable results during scale‐up. This study investigates the scale‐up of <jats:italic>Streptomyces</jats:italic> species ( <jats:italic>Streptomyces</jats:italic> spp.) cultivations from shake flasks to stirred‐tank reactors while maintaining comparable morphology. Shake flask cultivations demonstrated that variations in hydromechanical stress, quantified by the energy dissipation rate, strongly affect the morphology of <jats:italic>Streptomyces</jats:italic> spp., confirming its relevance for scale‐up. A scale‐up based on the average energy dissipation rate led to altered morphology. Alternatively, the maximum energy dissipation rate was investigated, as it reflects hydromechanical stress more accurately. Since prior determination or measurement is unfeasible, computational fluid dynamics (CFD) simulations were applied for systematic quantification. Scale‐up based on these simulations resulted in improved morphological consistency across scales, suggesting a new scale‐up parameter. To overcome oxygen limitations, pure oxygen aeration was implemented, further enhancing morphological comparability.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"273 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147478111","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}
Pervaporation (PV) is a promising alternative to distillation for biofuel dehydration, yet fabricating thin, defect‐free zeolite membranes remains challenging. In this work, a synergistic strategy combining nanoseeds, fluoride mineralizers, and ultradilute precursors was developed to construct high‐quality faujasite (FAU) membranes. Nanoseeds provided compact seed layers, fluoride promoted crystal intergrowth while suppressing non‐selective channels, and ultradilute precursors slowed crystallization yielding ~2.4 μm membranes with low defect density. Performance analysis confirmed that PV separation followed an adsorption‐diffusion mechanism. The optimized membrane achieved excellent fluxes of 3.70 kg/(m 2 h) with a separation factor of 1520 for a 10 wt% water/isopropanol mixture and 6.01 kg/(m 2 h) with a separation factor of 742 for a 20 wt% water/ n ‐butanol mixture. These results surpassed the results of previously reported membranes and demonstrated how this cooperative strategy provides a viable pathway for scalable fabrication of defect‐free thin zeolite membranes.
{"title":"Fluoride‐assisted ultradilute precursor synthesis of defect‐free thin FAU zeolite membrane for pervaporation dehydration","authors":"Qing Wang, Huiyuan Chen, Nong Xu, Qiao Liu, Wei Yang, Bin Wang, Weihong Xing","doi":"10.1002/aic.70341","DOIUrl":"https://doi.org/10.1002/aic.70341","url":null,"abstract":"Pervaporation (PV) is a promising alternative to distillation for biofuel dehydration, yet fabricating thin, defect‐free zeolite membranes remains challenging. In this work, a synergistic strategy combining nanoseeds, fluoride mineralizers, and ultradilute precursors was developed to construct high‐quality faujasite (FAU) membranes. Nanoseeds provided compact seed layers, fluoride promoted crystal intergrowth while suppressing non‐selective channels, and ultradilute precursors slowed crystallization yielding ~2.4 μm membranes with low defect density. Performance analysis confirmed that PV separation followed an adsorption‐diffusion mechanism. The optimized membrane achieved excellent fluxes of 3.70 kg/(m <jats:sup>2</jats:sup> h) with a separation factor of 1520 for a 10 wt% water/isopropanol mixture and 6.01 kg/(m <jats:sup>2</jats:sup> h) with a separation factor of 742 for a 20 wt% water/ <jats:italic>n</jats:italic> ‐butanol mixture. These results surpassed the results of previously reported membranes and demonstrated how this cooperative strategy provides a viable pathway for scalable fabrication of defect‐free thin zeolite membranes.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"6 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2026-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147478113","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：