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Solution of boundary value problems for batteries: Operator-theoretic methods
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-21 DOI: 10.1002/aic.18816
Doraiswami Ramkrishna, Kandukuri S. Gandhi
{"title":"Solution of boundary value problems for batteries: Operator-theoretic methods","authors":"Doraiswami Ramkrishna, Kandukuri S. Gandhi","doi":"10.1002/aic.18816","DOIUrl":"https://doi.org/10.1002/aic.18816","url":null,"abstract":"Batteries with porous electrodes of negligible ionic and electronic conduction resistance are modeled with reaction-diffusion equations in multilayered media. The classical separation of variables becomes inapplicable to battery problems because of nonlinearities in reaction rates and constraints of imposed current. A linear operator-theoretic approach to the diffusive part converts the battery equations into an integral equation and can be efficiently solved by successive approximations. The current density condition is transformed into a restriction and applied to a battery with two porous electrodes and separator. The use of the standard inner product for solution assuming diffusion to be slow in only one electrode introduces nonselfadjointness which is cured by a modification [1]. Example of the lithium battery demonstrates the power of the method to incorporate nonlinear kinetics. This approach is a generic methodology that, combined with computation, will solve a complex variety of problems in battery dynamics in diffusion-reaction controlled regimes.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"14 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143666721","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
Issue Information ‐ Table of Contents
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-20 DOI: 10.1002/aic.18479
{"title":"Issue Information ‐ Table of Contents","authors":"","doi":"10.1002/aic.18479","DOIUrl":"https://doi.org/10.1002/aic.18479","url":null,"abstract":"Click on the article title to read more.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"33 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143661212","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
Synthesis of heat-integrated thermally coupled nonsharp distillation using self-adaptive spherical search 利用自适应球形搜索合成热集成热耦合非尖锐蒸馏器
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-20 DOI: 10.1002/aic.18801
Anqing Wang, Ruixuan Ying, Yasuhiro Fukushima
{"title":"Synthesis of heat-integrated thermally coupled nonsharp distillation using self-adaptive spherical search","authors":"Anqing Wang, Ruixuan Ying, Yasuhiro Fukushima","doi":"10.1002/aic.18801","DOIUrl":"https://doi.org/10.1002/aic.18801","url":null,"abstract":"Although thermally coupled distillation (TCD) exhibits strong energy efficiency, the possibility of utility cost savings remains debatable. TCD designs that do not consider vapor transport can underestimate costs, making section rearrangement crucial to find more operable configurations. This study proposes an algorithm to generate a separation matrix of basic configurations, enumerating their thermodynamically equivalent configurations using a coding method and filtering the operable configurations. Acyclic simulation and proposed section pressure distribution strategies enable optimization without altering the flowsheet. The TCD system was optimized for total annualized cost using self-adaptive spherical search. Case studies reveal that TCD saves up to 49% in heating duty compared to that of conventional sequences; however, utility costs increase by 12–133%. This study demonstrates that the flexibility of operating at different design pressures outweighs the potential savings of TCD; however, this can be compensated for by the reduced capital costs of the dividing-wall column.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"45 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143661151","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 titanium species to boost bifunctional Au-TS-1 catalyzing propylene hydro-oxidation
IF 3.7 3区 工程技术
AIChE Journal Pub Date : 2025-03-18 DOI: 10.1002/aic.18820
Yujie Liao, Zhihua Zhang, Yueqiang Cao, Shudong Shi, Daiyi Yu, Xuezhi Duan, Xinggui Zhou
{"title":"Tailoring titanium species to boost bifunctional Au-TS-1 catalyzing propylene hydro-oxidation","authors":"Yujie Liao, Zhihua Zhang, Yueqiang Cao, Shudong Shi, Daiyi Yu, Xuezhi Duan, Xinggui Zhou","doi":"10.1002/aic.18820","DOIUrl":"https://doi.org/10.1002/aic.18820","url":null,"abstract":"The speciation of titanium is a crucial factor that influences the catalytic activity of TS-1, an efficient catalyst for selective oxidations. This study investigates how different thermal treatment conditions affect titanium speciation in TS-1. A variety of characterization techniques were employed to identify changes in the titanium speciation, while propylene hydro-oxidation served as a probe reaction to assess the impact of these changes on the synergistic interaction between TS-1 and Au nanoparticles. Our findings reveal that conventional thermal calcination induces a transformation of some titanium species from tetrahedral coordination Ti<sup>4+</sup> to extra-framework anatase TiO<sub>2</sub>. In contrast, thermal treatment under an inert nitrogen atmosphere at lower temperatures effectively mitigates this transformation, resulting in a reduced amount of extra-framework TiO<sub>2</sub>. This optimization leads to enhanced utilization of H<sub>2</sub>O<sub>2</sub> and decreased isomerization conversion of propylene oxide, ultimately boosts bifunctional Au-TS-1 catalyzing propylene hydro-oxidation.","PeriodicalId":120,"journal":{"name":"AIChE Journal","volume":"37 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143641139","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 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
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