Chemical Engineering Science最新文献

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Metathesis copolymerization and macromolecular cross-metathesis: Insight from kinetic Monte Carlo simulations 复分解共聚和大分子交叉复分解:从动力学蒙特卡罗模拟的见解
IF 4.3 2区 工程技术
Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-04 DOI: 10.1016/j.ces.2026.123519
Ákos Szabó , Ervin Kovács , Yaroslav V. Kudryavtsev
{"title":"Metathesis copolymerization and macromolecular cross-metathesis: Insight from kinetic Monte Carlo simulations","authors":"Ákos Szabó ,&nbsp;Ervin Kovács ,&nbsp;Yaroslav V. Kudryavtsev","doi":"10.1016/j.ces.2026.123519","DOIUrl":"10.1016/j.ces.2026.123519","url":null,"abstract":"<div><div>General features of ring-opening metathesis copolymerization, accompanied by macromolecular cross-metathesis, are studied by kinetic Monte Carlo simulations. Despite the successful commercialization of metathesis polymers, which have found applications as both structural and functional materials, the role of cross-reactions during polymer synthesis and processing remains poorly understood. In this paper, a series of simulations is performed for a binary system to describe the evolution of the reaction active centers, polymerization degree, and block length distributions. The model is parameterized using experimental data on the interaction of norbornene with cyclooctene in the presence of Grubbs’ ruthenium initiator. It is shown that the early stage is dominated by the propagation of polynorbornene chains, which maintain a narrow molar mass distribution, whereas the polymerization of cyclooctene occurs later, being considerably affected by cross-reactions. The blockiness parameter of copolymer chains reaches its maximum of about 0.5 at the moment when all initial monomers are exhausted, after which it slowly decreases to its stationary value. This final state does not necessarily correspond to a fully random copolymer and can be accurately predicted based on the combination of four rate coefficients describing the elementary cross-metathesis reactions. The relaxation rate was found to increase with norbornene content, since it facilitates the formation of heterodyads via the reaction between polynorbornene-based carbenes and double bonds in spatially unconstrained cyclooctene homodyads. Furthermore, the model is demonstrated to capture initiator deactivation and to reproduce two-stage polymerization schemes, wherein the components are polymerized separately and subsequently combined to generate copolymers with controlled microstructure.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123519"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172322","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Separation of phenol and pyridine from coal tar using Ionic Liquid: Experimental and Mechanistic studies 离子液体从煤焦油中分离苯酚和吡啶:实验和机理研究
IF 4.3 2区 工程技术
Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-13 DOI: 10.1016/j.ces.2026.123594
Zhen Xu , Hao Wang , Rongshan Bi, Pan Xu, Guoxuan Li
{"title":"Separation of phenol and pyridine from coal tar using Ionic Liquid: Experimental and Mechanistic studies","authors":"Zhen Xu ,&nbsp;Hao Wang ,&nbsp;Rongshan Bi,&nbsp;Pan Xu,&nbsp;Guoxuan Li","doi":"10.1016/j.ces.2026.123594","DOIUrl":"10.1016/j.ces.2026.123594","url":null,"abstract":"<div><div>Efficient separation of phenolic and nitrogen-containing compounds from coal tar is essential to improve fuel quality and resource utilization. In this work, [EMIM][NTF<sub>2</sub>] was identified as a suitable ionic liquid (IL) solvent for separating phenol and pyridine from 64 IL candidates. The maximum single-stage extraction efficiency of [EMIM][NTF<sub>2</sub>] for pyridine and phenol can reach 88.94% and 98.97%, respectively. The effects of solvent-to-feed ratio, extraction stages, and operation temperature on extraction performance were evaluated. Solute coexistence was systematically investigated to evaluate potential competitive effects during extraction. The results show that [EMIM][NTF<sub>2</sub>] maintains stable extraction efficiency even in the presence of 13 coexisting solutes. Due to the lower viscosity, [EMIM][NTF<sub>2</sub>] rapidly reaches thermodynamic equilibrium after 5 min of stirring and settling. In addition, the selected IL shows promising humidity and thermal stability. Quantum-chemical and molecular dynamics simulations were used to reveal the molecular-level mechanism of separation. The results indicate that hydrogen bonding is the primary driving force for the extraction process. Notably, phenol and pyridine follow distinct extraction mechanisms: phenol extraction is mainly governed by hydrogen bonding between the phenolic –OH group and the anion, whereas pyridine extraction is primarily dominated by hydrogen bonding between the pyridine nitrogen site and the cation. This conclusion provides molecular-level theoretical guidance for the rational design of high-efficiency extractants.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123594"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Condensation nucleation and water collection performance of functional surfaces with hydrophilic-hydrophobic patterns inspired by desert beetle elytra 受沙漠甲虫鞘翅启发的亲疏水功能表面的凝聚成核和集水性能
IF 4.3 2区 工程技术
Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-11 DOI: 10.1016/j.ces.2026.123576
Xiaoya Guan, Yi Peng, Shixian Liu, Jie Ran, Jianlong Yang, Zhankun Wang
{"title":"Condensation nucleation and water collection performance of functional surfaces with hydrophilic-hydrophobic patterns inspired by desert beetle elytra","authors":"Xiaoya Guan,&nbsp;Yi Peng,&nbsp;Shixian Liu,&nbsp;Jie Ran,&nbsp;Jianlong Yang,&nbsp;Zhankun Wang","doi":"10.1016/j.ces.2026.123576","DOIUrl":"10.1016/j.ces.2026.123576","url":null,"abstract":"<div><div>Improving water collection efficiency is crucial for environmental protection and industrial performance.​ Inspired by the early biomimetic models of Desert Beetle Elytra structure, this study prepared a hydrophilic-hydrophobic composite wettable surface. The substrate was flat or hemispherical protrusion-equipped 6063 T5 aluminum alloy, using the process: chemical etching in alkaline ammonium persulfate (for hydrophilicity) → UV-sensitive adhesive curing (to protect protrusions) → nano-silica coating spraying (as hydrophobic layer) → adhesive peeling.​ Results showed: longer etching time reduced contact angle (CA), with 30-minute etching giving a minimum of 4.2 ± 1.2° (superhydrophilic); a 2:1 SiO<sub>2</sub>:ethanol coating achieved a maximum CA of 151.3 ± 1.5° (superhydrophobic, rolling angle = 5°). Etched surfaces modified with SiO<sub>2</sub> had ∼ 15.33% higher CAs than unetched ones.​ In terms of performance: hydrophilic surfaces showed filmwise condensation, hydrophobic ones dropwise. The composite surface had optimal liquid collection—at 1 m/s mist flow, its rate of 1404.32 mg/cm<sup>2</sup>·h was 2.75×, 1.22×, and 2.36 × higher than superhydrophilic, superhydrophobic, and ordinary aluminum alloy surfaces, respectively.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123576"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Coupling Cu+ species and acid-base sites for boosting synergetic hydrogenolysis of glycerol to 1,2-propanediol 偶联Cu+物种和酸碱位点促进甘油协同氢解制1,2-丙二醇
IF 4.3 2区 工程技术
Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-04 DOI: 10.1016/j.ces.2026.123527
Ao Li , Luyao Sun , Suting Weng , Zhichen Liu , Qunhong Liu , Hongwei Zhang , Xiaojun Bao , Pei Yuan
{"title":"Coupling Cu+ species and acid-base sites for boosting synergetic hydrogenolysis of glycerol to 1,2-propanediol","authors":"Ao Li ,&nbsp;Luyao Sun ,&nbsp;Suting Weng ,&nbsp;Zhichen Liu ,&nbsp;Qunhong Liu ,&nbsp;Hongwei Zhang ,&nbsp;Xiaojun Bao ,&nbsp;Pei Yuan","doi":"10.1016/j.ces.2026.123527","DOIUrl":"10.1016/j.ces.2026.123527","url":null,"abstract":"<div><div>Copper-based catalysts are widely studied for glycerol hydrogenolysis due to their high 1,2-propanediol (1,2-PDO) selectivity. However, their performance is fundamentally limited by the low hydrogenation activity of metal copper and the unbalanced distribution of acid-base sites. Herein, we designed a MgO-coordinated Cu<sub>x</sub>/Mg<sub>y</sub>-Al<sub>2</sub>O<sub>3</sub> catalyst through lattice-selective doping, where Mg<sup>2+</sup> incorporation generates interfacial Mg-O-Al acidic sites while surface MgO clusters provided tunable basicity. The optimized Cu<sub>0.3</sub>/Mg<sub>0.1</sub>-Al<sub>2</sub>O<sub>3</sub> catalyst achieves complete glycerol conversion with 94.2% 1,2-PDO selectivity at 250 °C/3.5 MPa H<sub>2</sub>, surpassing conventional Cu-based catalysts. Through <em>In-situ</em> diffuse reflectance infrared Fourier transformations spectroscopy (DRIFTS) analysis combined with CO<sub>2</sub>/NH<sub>3</sub>-TPD measurements reveal that Mg doping stabilizes metastable Cu<sup>+</sup> species and establishes an adjustable acid-base distribution, crucial for selective C<img>O cleavage. Mechanistic analysis identifies a sequential dehydration-hydrogenation pathway, where the synergistic interaction between Cu<sup>+</sup> active centers and precisely tuned acid-base dual sites promotes intermediate transformation kinetics, and effectively suppresses undesired side reactions through spatial confinement effects. This work establishes a design principle for multifunctional catalysts in biomass upgrading.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123527"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116082","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 surfactants characteristic curvature for HLD framework using shallow machine learning methods 使用浅机器学习方法预测HLD框架表面活性剂特征曲率
IF 4.3 2区 工程技术
Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-05 DOI: 10.1016/j.ces.2026.123529
Timur Yunusov
{"title":"Predicting surfactants characteristic curvature for HLD framework using shallow machine learning methods","authors":"Timur Yunusov","doi":"10.1016/j.ces.2026.123529","DOIUrl":"10.1016/j.ces.2026.123529","url":null,"abstract":"<div><div>The framework of hydrophilic-lipophilic deviation (HLD) proved to be useful for the prediction of phase behavior of surfactant-containing systems. It includes the coefficient of surfactant characteristic curvature (Cc), which reflects the ratio between hydrophobic and hydrophilic parts of the surfactant. Process of its experimental measurement is highly laborious. This paper attempts to predict this coefficient on the base of molecular structure of surfactants. Dataset of Cc value was collected, the number of values was 82 for non-ionic, 35 for extended, 27 for cationic and 36 for anionic surfactants. Three sets of descriptors were computed: PaDEL and RDKit and the United set, that combined both types. Five different shallow ML algorithms were employed, among which Support Vector Machine (SVM) and Ridge regression showed the best performance. Among the descriptors, PaDEL set was proved to be the most informative for anionic and extended surfactants, RDKit was the most informative for non-ionic surfactants, and their combination performed best for cationic surfactants. Obtained performance metrics were not very high and possible reasons of its effect were drawn. However obtained models demonstrated the possibility of Cc prediction. The predictive power decreased in the following order: cationic (Q<sup>2</sup><sub>LOO</sub> = 0.73) &gt; non-ionics (Q<sup>2</sup><sub>LOO</sub> = 0.68) &gt; anionics (Q<sup>2</sup><sub>LOO</sub> = 0.56) ∼ extended (Q<sup>2</sup><sub>LOO</sub> = 0.55). Experimental validation on surfactants, that were not included into the training set, was performed and showed that accuracy of models is enough for practical formulations. Moreover, the models predicted Cc value for zwitterionic surfactants that were not present in the training set with reasonable accuracy. Application domain for the Cc models was established. This research can be applied for the prediction of Cc value for new molecular structures and compositions to speed up their experimental evaluation and further implementation in practice.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123529"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Relaxations of the steady optimal gas flow problem for a non-Ideal gas 非理想气体稳态最优流动问题的松弛性
IF 4.3 2区 工程技术
Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-04 DOI: 10.1016/j.ces.2026.123511
Sai Krishna Kanth Hari, Kaarthik Sundar, Shriram Srinivasan, Russell Bent
{"title":"Relaxations of the steady optimal gas flow problem for a non-Ideal gas","authors":"Sai Krishna Kanth Hari,&nbsp;Kaarthik Sundar,&nbsp;Shriram Srinivasan,&nbsp;Russell Bent","doi":"10.1016/j.ces.2026.123511","DOIUrl":"10.1016/j.ces.2026.123511","url":null,"abstract":"<div><div>Natural gas ranks second in U.S. primary energy consumption. Because most production sites are remote, gas must be transported through pipeline networks equipped with compressors, valves, and other components. For both economic efficiency and system reliability, it is desirable to operate these networks optimally. The governing physics across pipeline components entails nonlinear, non-convex equality and inequality constraints, and the most general steady-flow operations problem is a Mixed-Integer Nonlinear Program (MINLP).This work focuses on one such steady-flow problem-the Optimal Gas Flow (OGF) for a natural gas pipeline network-which minimizes production cost subject to the steady-flow physics. For day-to-day operations, the ability to quickly compute a globally optimal solution and a strong lower bound for varying demand profiles is crucial. A promising strategy is to build tight relaxations of the OGF’s nonlinear constraints. However, many nonlinearities arising from non-ideal equations of state either lack relaxations or have relaxations that do not scale to realistic network sizes. We address this gap by combining recent advances in polyhedral relaxations for univariate functions to construct tight, computationally efficient relaxations of the OGF with a non-ideal equation of state. These relaxations solve within seconds on a standard laptop. We demonstrate their quality through extensive numerical experiments on very large-scale test networks from the literature and find that the proposed approach proves optimality in 92% of tested instances.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123511"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Pore-scale flow behaviors and oil displacement mechanism of micron-sized preformed particle gels in porous media 微米级预成型颗粒凝胶在多孔介质中的孔隙尺度流动行为及驱油机理
IF 4.3 2区 工程技术
Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-05 DOI: 10.1016/j.ces.2026.123501
Bei Wei , Xuwen Qin , Qingsheng Zhang , Baolun Niu , Zhixin Guo , Kang Zhou , Jian Hou
{"title":"Pore-scale flow behaviors and oil displacement mechanism of micron-sized preformed particle gels in porous media","authors":"Bei Wei ,&nbsp;Xuwen Qin ,&nbsp;Qingsheng Zhang ,&nbsp;Baolun Niu ,&nbsp;Zhixin Guo ,&nbsp;Kang Zhou ,&nbsp;Jian Hou","doi":"10.1016/j.ces.2026.123501","DOIUrl":"10.1016/j.ces.2026.123501","url":null,"abstract":"<div><div>Micron-sized preformed particle gel (PPG) flooding is an efficient enhanced oil recovery (EOR) method, and its flow in porous media is ubiquitous in nature and engineering. However, the pore-scale flow behavior, involving migration, plugging, and deformation, remains complex and not fully understood. In this study, we characterized the microscopic morphology, particle size, and rheological properties of the micron-sized PPG. Using microfluidic experiments and particle image velocimetry (PIV) velocity measurements, we investigated pore-scale flow behaviors of the micron-sized PPG and directly captured the restructuring of internal flow fields following micron-sized PPG injection. Furthermore, through two-dimensional visual microscopic oil displacement experiment and three-dimensional computed tomography (CT) scanning experiment, we elucidated the oil displacement mechanism, quantitatively characterized the mobilization efficiency of different-sized residual oil under three-dimensional conditions and visually demonstrated the displacement mechanism by which gel particles achieve flow equilibrium between high-permeability and low-permeability regions. The results show that the micron-sized PPG presents the discontinuous-phase flow characteristics of “temporary plugging-pressurization-deformation-migration-replugging” in the pore throat. Within porous media, Micro-sized PPG can plug the high permeability zone and cause the “liquid flow to turn” to the low permeability zone. In the process of oil displacement, micron-sized PPG can block dominant channels, mitigate microscopic pore-throat and interlayer heterogeneity, expand the migration range of the displacement phase, reduce the proportion of large-size remaining oil, and ultimately enhance oil displacement efficiency. This work provides novel insights into pore-scale flow behaviors and oil displacement mechanism of micron-sized PPG and offers theoretical support for its field application.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123501"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146121943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Synergistic Pt-TiO2 interface with charge redistribution for enhanced selective oxidation of glycerol to tartronic acid 带电荷再分配的协同Pt-TiO2界面增强甘油选择性氧化成酒石酸
IF 4.3 2区 工程技术
Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-07 DOI: 10.1016/j.ces.2026.123533
Hao Yan, Haoyi Fang, Yiren Jin, Ying Liao, Jie Li, Yulin Wang, Yibin Liu, Xiaobo Chen, Xiang Feng, Chaohe Yang
{"title":"Synergistic Pt-TiO2 interface with charge redistribution for enhanced selective oxidation of glycerol to tartronic acid","authors":"Hao Yan,&nbsp;Haoyi Fang,&nbsp;Yiren Jin,&nbsp;Ying Liao,&nbsp;Jie Li,&nbsp;Yulin Wang,&nbsp;Yibin Liu,&nbsp;Xiaobo Chen,&nbsp;Xiang Feng,&nbsp;Chaohe Yang","doi":"10.1016/j.ces.2026.123533","DOIUrl":"10.1016/j.ces.2026.123533","url":null,"abstract":"<div><div>The oxidation of polyol to dicarboxylic acid is a key value-enhancing process, yet it is constrained by the balance between efficient activation of the C-H bond and timely desorption of carboxylic acid intermediates. Herein, we construct abundant Pt-TiO<sub>2</sub> interface structures via the incorporation of different amounts of TiO<sub>2</sub> on hydroxyapatite (HAP) support for facilitating the oxidation of glycerol to tartronic acid. Multiple characterizations reveal that the Pt-TiO<sub>2</sub> interface structures with charge redistribution exhibit strong electron transfer from TiO<sub>2</sub> to metal Pt, resulting in electron enrichment on the Pt surface. The as-formed Pt-TiO<sub>2</sub> interface demonstrate a synergistic adsorption effect on the reaction substrate, where the electron-rich Pt sites can promote the adsorption and activation of the O-H bond, while the oxygen vacancy (O<sub>V</sub>) on TiO<sub>2</sub> can preferentially adsorb the C=O bond of the glyceric acid intermediate, avoiding the coverage of the effective Pt active sites by the generated carboxylic acid products. Ultimately, the optimized Pt/HAP-TiO<sub>2</sub> catalyst with abundant Pt-TiO<sub>2</sub> interface shows a remarkable tartronic acid yield of approximately 70%, accompanied by a record high turnover frequency (TOF) of 1380.5 h<sup>−1</sup>. The strategy proposed here may offer insights for designing efficient catalysts with interfacial active sites for polyol oxidation systems.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123533"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Sensitivity analysis of CFD-DEM model and novel minimum fluidization velocity model for narrow fluidized bed 窄流化床CFD-DEM模型及新型最小流化速度模型的敏感性分析
IF 4.3 2区 工程技术
Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-05 DOI: 10.1016/j.ces.2026.123540
Shu-Yu Su , Shi-Jiao Li , Zheng-Hong Luo
{"title":"Sensitivity analysis of CFD-DEM model and novel minimum fluidization velocity model for narrow fluidized bed","authors":"Shu-Yu Su ,&nbsp;Shi-Jiao Li ,&nbsp;Zheng-Hong Luo","doi":"10.1016/j.ces.2026.123540","DOIUrl":"10.1016/j.ces.2026.123540","url":null,"abstract":"<div><div>This study investigates a 2-mm gas–solid narrow fluidized bed (NFB) via CFD-DEM, validated by pressure drop predictions (relative errors &lt;15%). It is found that the NFB, with extreme geometric ratios, exhibits reduced gas back-mixing compared to a micro fluidized bed, with bubbles forming channel flow rather than slugs. Lateral profiles show single-, single-multi-, and double-peak structures with the single-multi-peak optimal. Sensitivity analysis shows that slip boundary conditions and higher inlet gas velocities (0.3 to 0.5 m/s) promote channeling, whereas increased particle–wall friction (0–2.0) raises the pressure drop overshoot and minimum fluidization velocity (<span><math><mrow><msub><mi>U</mi><mrow><mi>mf</mi></mrow></msub></mrow></math></span>) by up to 21.78% and 9.44%, respectively. Finally, a modified<!--> <span><math><mrow><msub><mi>U</mi><mrow><mi>mf</mi></mrow></msub></mrow></math></span> model incorporating<!--> <!-->particle–wall friction is proposed. This work provides a reliable basis theoretical for NFB industrial applications.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123540"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116006","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Investigation of drying characteristics and evaluation strategy for wet coating in the manufacturing process of battery electrode 电池电极制造过程中湿涂层干燥特性及评价策略研究
IF 4.3 2区 工程技术
Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-06 DOI: 10.1016/j.ces.2026.123541
Jiajun Wang , Yue Zeng , Hongqiang Ma , Huilun Kang , Jing Wu , Xuefeng Wu , Ruixiang Ding , Yujin Zhang , Weihua Cai
{"title":"Investigation of drying characteristics and evaluation strategy for wet coating in the manufacturing process of battery electrode","authors":"Jiajun Wang ,&nbsp;Yue Zeng ,&nbsp;Hongqiang Ma ,&nbsp;Huilun Kang ,&nbsp;Jing Wu ,&nbsp;Xuefeng Wu ,&nbsp;Ruixiang Ding ,&nbsp;Yujin Zhang ,&nbsp;Weihua Cai","doi":"10.1016/j.ces.2026.123541","DOIUrl":"10.1016/j.ces.2026.123541","url":null,"abstract":"<div><div>A multi-field coupling model of wet coating is proposed in the production process of battery electrode based on parallel and dynamic mesh methods. Its heat-mass transfer among wet coating, substrate and hot wind are considered in this model, and it is proved reliable because its errors are within ±15%. Through this model, the variations and distribution of drying characteristics of wet coating are studied with different design conditions. It can be found that the temperature, saturated vapor pressure, diffusion coefficient and moisture rate of wet coating are most significantly influenced by motion velocity. Liquid film thickness is most significantly influenced by thickness. Drying rate is subjected to the combined influences of mass transfer coefficient, saturated vapor pressure difference and initial moisture content, and its variation trend is different. The drying uniformity and moisture rate correlations of wet coating are proposed for comprehensive consideration of thickness, water saturation and motion velocity based on nonlinear regression method. And it can be found that they are proved reliable because the errors between simulation and calculation data are less than 14.55% and 10%, respectively. Finally, the evaluation strategy of drying characteristics is further obtained for wet coating.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123541"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146121905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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