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A prediction model for thermal conductivity of supercritical carbon dioxide
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-18 DOI: 10.1002/aic.18824
Chenyang Sun, Chaofeng Hou, Wei Ge, Yaning Zhang
{"title":"A prediction model for thermal conductivity of supercritical carbon dioxide","authors":"Chenyang Sun, Chaofeng Hou, Wei Ge, Yaning Zhang","doi":"10.1002/aic.18824","DOIUrl":"https://doi.org/10.1002/aic.18824","url":null,"abstract":"Thermal conductivity of supercritical carbon dioxide (scCO<sub>2</sub>) plays a pivotal role in designing various industrial and energy devices. However, there is currently no universally accepted theoretical model to accurately describe its thermal conductivity. In this study, based on the thermal conductivity models for gaseous and liquid matters and kinetic theory, we propose a concise model to predict the thermal conductivity of supercritical fluids. This model effectively captures the thermal conductivity behavior of scCO<sub>2</sub>, yielding the average absolute relative deviation of approximately 13.7% compared to the experimental data. With higher temperature and pressure, the prediction deviation of the model will be lower. Comparison with the other fluid thermal conductivity models and molecular dynamics (MD) simulation demonstrates that our model outperforms in prediction accuracy. This novel model presents a promising approach for accurately predicting the thermal conductivity of scCO<sub>2</sub>.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"61 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143653967","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}
引用次数: 0
Cobalt disulfide promotes the selective rearrangement–hydrodeoxygenation of furan alcohols to cyclopentenones
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-15 DOI: 10.1002/aic.18819
Miao Ding, Xiang Li, Zhijun Xie, Jun Wang, Junjian Xie, Ji-Jun Zou, Qiang Deng
{"title":"Cobalt disulfide promotes the selective rearrangement–hydrodeoxygenation of furan alcohols to cyclopentenones","authors":"Miao Ding, Xiang Li, Zhijun Xie, Jun Wang, Junjian Xie, Ji-Jun Zou, Qiang Deng","doi":"10.1002/aic.18819","DOIUrl":"https://doi.org/10.1002/aic.18819","url":null,"abstract":"Developing an efficient catalyst for converting furan alcohols to cyclopentenones for fine chemical synthesis is crucial but challenging due to the easy overhydrogenation side reactions to tetrahydrofuran alcohols and cyclopentanones. This study demonstrates that cobalt disulfide (CoS<sub>2</sub>) exhibits an unprecedented yield of 80.1% during rearrangement–hydrodeoxygenation of furan alcohol to cyclopentenone. CoS<sub>2</sub> acts not only as the Lewis acid sites for the rearrangement step but also as adjustable H<sub>2</sub> activation sites for the CC hydrogenation of 4-hydroxy-2-cyclopentenone intermediates, promoting the efficient synthesis of cyclopentenone. Furthermore, it exhibits, for the first time, a similar synthesis route toward 3-methyl cyclopentenone from 5-methyl furan alcohol and 2,5-dihydroxymethyl furan. In addition, we further explored the high-value utilization of cyclopentenones to high-density fuels with densities of 0.904–0.908 g/mL via self-photosensitized [2 + 2] cycloaddition and subsequent hydrodeoxygenation. This study presents the green and efficient synthesis of two cyclopentenones and a way for their high-value utilization as high-density fuels.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"9 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627729","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}
引用次数: 0
Structured bubbling flow in fluidized beds with oscillating gas injection which alternates with horizontal position
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-14 DOI: 10.1002/aic.18822
Javad Omidi, Christopher M. Boyce
{"title":"Structured bubbling flow in fluidized beds with oscillating gas injection which alternates with horizontal position","authors":"Javad Omidi, Christopher M. Boyce","doi":"10.1002/aic.18822","DOIUrl":"https://doi.org/10.1002/aic.18822","url":null,"abstract":"Structured bubbling with a triangular lattice pattern has been demonstrated previously to form in fluidized beds with oscillated gas injection velocity. Here, we demonstrate using two-fluid model simulations that dividing the gas distributor into slices and oscillating gas flow with a phase offset between consecutive slices enables structured bubbling to form with a wider range of bubble sizes and lattice configurations. Local particle solidification below bubbles leads to the formation of these structures, as manifested in high particle pressures in simulations. Varying the number of slices and phase offset enables a number of configurations that mix particles faster than cases with conventional structured bubbling or unstructured bubbling with the same overall gas flow rate.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"22 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627728","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}
引用次数: 0
Flexible design of renewable methanol production systems based on regulation strategy of operating windows
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-12 DOI: 10.1002/aic.18811
Xinshan Kong, Xin Gao, Lixia Kang, Yongzhong Liu
{"title":"Flexible design of renewable methanol production systems based on regulation strategy of operating windows","authors":"Xinshan Kong, Xin Gao, Lixia Kang, Yongzhong Liu","doi":"10.1002/aic.18811","DOIUrl":"https://doi.org/10.1002/aic.18811","url":null,"abstract":"Carbon dioxide hydrogenation to methanol is one of the viable ways for large-scale consumption of renewable energy. The intermittent and stochastic character of renewable energy leads to frequent changes in the operating conditions of production systems. Conventional design that focuses on the economic performance leads to rigid operating conditions and narrow operating windows of the production systems, which make it difficult to adapt to frequent changes in production capacity. It is imperative to expand the operating window of the renewable methanol production systems (RMPS) to adapt to the frequent changes in production capacity. In this work, the flexible design and regulation strategies for the RMPS are proposed, which expand the operating windows of the production systems at a low capital investment by quantitatively analyzing the relationships between process parameters and operating constraints of key equipment. The results indicate that, compared to economically optimized production systems, the proposed design method broadens the operating window of the RMPS by 54.02% with only a 22.38% increase in investment cost. The operating window can further be expanded by 113.29% with the addition of small-scale equipment at the investment cost increasing by 117.02%. The effectiveness of the proposed method and strategies is analyzed and discussed through specific application scenarios. The proposed approach improves the flexibility of the RMPS, providing an analytical basis for the flexible design and operation of chemical production systems driven by renewable energy.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"68 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143599140","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}
引用次数: 0
Analysis of impact of operating conditions on lithium‐ion battery performance using in silico design of experiments
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-10 DOI: 10.1002/aic.18815
Arun Muthukkumaran, Raghunathan Rengaswamy
{"title":"Analysis of impact of operating conditions on lithium‐ion battery performance using in silico design of experiments","authors":"Arun Muthukkumaran, Raghunathan Rengaswamy","doi":"10.1002/aic.18815","DOIUrl":"https://doi.org/10.1002/aic.18815","url":null,"abstract":"Lithium‐ion battery technology has established itself as a reliable energy storage mechanism over the past decade. Nevertheless, it faces challenges, including safety concerns, prolonged charging duration, and capacity fade. A significant cause of these issues is the degradation reactions within the battery, which are influenced by conditions such as ambient temperature, charging rate, and voltage. In order to understand the performance of lithium‐ion batteries at different operating conditions, a reaction engineering‐based electrothermal battery model was developed. Design of experiments (DoE) methodology was employed to plan and analyze in silico experiments. This approach modeled battery degradation parameters based on operating conditions, enhancing the understanding of their impact on battery health and facilitating the identification of optimal operating parameters. Results showed that the model could generalize for different lithium‐ion battery systems, and the DoE approach provided insights into the performance of battery systems under various operating conditions.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"122 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143583001","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}
引用次数: 0
Experimental and theoretical study on the gas holdup feature in a 1.5-m tall alkaline water electrolytic cell
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-08 DOI: 10.1002/aic.18814
Hao Zhang, Run Zhang, Zhengjun Chen, Fang Yuan, Qiang Yang, Bo Liu
{"title":"Experimental and theoretical study on the gas holdup feature in a 1.5-m tall alkaline water electrolytic cell","authors":"Hao Zhang, Run Zhang, Zhengjun Chen, Fang Yuan, Qiang Yang, Bo Liu","doi":"10.1002/aic.18814","DOIUrl":"https://doi.org/10.1002/aic.18814","url":null,"abstract":"Gas–liquid two-phase flow in alkaline water electrolysis critically influences current density and efficiency, yet quantitative insights remain limited. This work examines gas holdup and bubble size distribution in a custom-designed 1.5-m high-electrolytic cell, mimicking an industrial press-filter design. Results reveal that gas holdup increases with cell height and current density due to cumulative gas production, while higher electrolyte flow velocity reduces holdup by accelerating bubble transport. The average electrolytic bubble size d<sub>43</sub> evolves significantly from ~100 μm near the bottom to ~300 μm at the top of the cell, driven by coalescence and influenced by electrolysis current. A one-dimensional drift-flux model identified cell height, current density, electrolyte circulation rate, and bubble size as critical determinants of gas holdup. Theoretical predictions demonstrate that increasing d<sub>43</sub> from 130 to 270 μm can halve gas holdup, highlighting bubble size regulation as a key strategy for reducing gas holdup to enhance electrolyzer performance.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"212 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143575479","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}
引用次数: 0
A novel approach to intensify fluid mixing by introducing a “pre-cavitation” stage in an ultrasonic microreactor
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-08 DOI: 10.1002/aic.18810
Lixue Liu, Shuainan Zhao, Chaoqun Yao, Guangwen Chen
{"title":"A novel approach to intensify fluid mixing by introducing a “pre-cavitation” stage in an ultrasonic microreactor","authors":"Lixue Liu, Shuainan Zhao, Chaoqun Yao, Guangwen Chen","doi":"10.1002/aic.18810","DOIUrl":"https://doi.org/10.1002/aic.18810","url":null,"abstract":"Generation and oscillation of cavitation bubbles are key factors to intensify fluid mixing in ultrasonic microreactors (USMRs). This work proposed a strategy of introducing a “pre-cavitation” stage in a novel USMR (I-USMR), which facilitates accelerating the cavitation and fluid mixing in the mixing zone. The cavitation phenomenon and mixing characteristics in the I-USMR were investigated. Two distinct cavitation bubble patterns, bubble array and bubble cluster, were identified and mapped using dimensionless parameters. Due to the accelerated development of cavitation, very rapid mixing was achieved in both solvent-antisolvent processes and common aqueous–aqueous mixing, under small Reynolds number (<i>Re</i> &lt; 200). The mixing rate can be improved by several fold compared to previous studies. Finally, this method was applied to synthesize mini-emulsions and PEG-PLGA nanoparticles, both of which were very sensitive to the mixing efficiency, demonstrating excellent mixing performance and great potential in these applications.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"31 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143575480","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}
引用次数: 0
Tailoring bubble size through acoustic-assisted microbubble generation
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-07 DOI: 10.1002/aic.18802
Min Uk Jung, Yeo Cheon Kim, Ghislain Bournival, Seher Ata
{"title":"Tailoring bubble size through acoustic-assisted microbubble generation","authors":"Min Uk Jung, Yeo Cheon Kim, Ghislain Bournival, Seher Ata","doi":"10.1002/aic.18802","DOIUrl":"https://doi.org/10.1002/aic.18802","url":null,"abstract":"Various bubble generation methods have been developed to produce microbubbles, but current techniques are inadequate for meeting industrial demands for controlling the size of microbubbles accurately. This study aimed to investigate acoustic bubble generation as a potential solution to the demand. Initially, a capillary tube was exposed to a continuous standing wave to control the bubble generation, which resulted in a relatively large bubble size and number. However, the extent of bubble coalescence was high due to the attractive secondary acoustic radiation force (ARF) between vibrating bubbles. Alternatively, a pulsed wave could reduce attractive ARF, thereby simultaneously reducing bubble coalescence and controlling the bubble generation frequency and size. However, this approach compromised the quantity of bubbles generated. The research contributes to the mass production of microbubbles and the strategic control of bubble size to optimize process efficiency.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"37 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143570022","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}
引用次数: 0
Predicting the solvent effect on crystal morphology via quantum mechanical methods
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-07 DOI: 10.1002/aic.18766
Yongsheng Zhao, Robert Gee, Michael F. Doherty
{"title":"Predicting the solvent effect on crystal morphology via quantum mechanical methods","authors":"Yongsheng Zhao, Robert Gee, Michael F. Doherty","doi":"10.1002/aic.18766","DOIUrl":"https://doi.org/10.1002/aic.18766","url":null,"abstract":"The solvent is the most important external influence on crystal morphology. Correctly interpreting solvent effects is essential to engineer the desired crystal morphology with specific properties. In this study, we propose a method based on quantum mechanical calculated gas phase interaction + Solvation Model Based on Density (SMD) calculated solvation free energy to predict the solvent-modified bond energies to predict the morphology of crystals grown from solvents. We also calculate the solvent-modified bond energy by combining molecular force fields, including the Generalized Amber Force Field and the Coulomb–London–Pauli force field (to calculate gas phase interaction) and SMD (to calculate solvation free energy). We validate these methods using mechanistic models to predict morphologies of four crystals grown from various solvents. Good agreement between the predicted crystal morphologies and the experimental results indicates the reliability of the proposed methods.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"37 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143570023","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}
引用次数: 0
Concentration distribution and mass transfer process intensification of single droplet in swirl flow field
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-07 DOI: 10.1002/aic.18813
Yuting Xu, Yun Shuai, Zhengliang Huang, Wei Li, Jingdai Wang, Yongrong Yang
{"title":"Concentration distribution and mass transfer process intensification of single droplet in swirl flow field","authors":"Yuting Xu, Yun Shuai, Zhengliang Huang, Wei Li, Jingdai Wang, Yongrong Yang","doi":"10.1002/aic.18813","DOIUrl":"https://doi.org/10.1002/aic.18813","url":null,"abstract":"In the MIBK-acetic and acid-water system, the effects of swirl flow on the flow, concentration distribution, and mass transfer in a single droplet were investigated using high-speed camera, planar laser-induced fluorescence (PLIF), and particle image velocimetry (PIV) methods. The results show that swirl flow can cause forced convection in the droplet, accelerate solute diffusion to the phase interface, promote the uniform concentration distribution in the droplet, and improve the solute concentration at the phase interface. The oscillation of the swirl field makes the flow in the droplet switch between an “N”-shaped flow and a mirrored “N”-shaped flow, ensuring that the high concentration region is always on the same side as the thin boundary layer. Under the synergistic effect of high mass transfer driving force and low mass transfer resistance, the mass transfer of the droplet is significantly enhanced. Finally, the mass transfer coefficient <i>k</i><sub>L</sub> of the droplet is determined, which increases with the swirl intensity and droplet size.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"87 4 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143570021","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}
引用次数: 0
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