Chemical Engineering Science最新文献

{"title":"Industrial-scale radial flow moving bed reactors: A multiscale modeling perspective","authors":"Zhiyong Jia, Xiankun Shen, Xiaocheng Lan, Tiefeng Wang","doi":"10.1016/j.ces.2025.121684","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121684","url":null,"abstract":"A multiscale method was developed to model 3D industrial-scale radial flow moving bed reactors (RFMBRs) with computational fluid dynamics (CFD). The simulations were validated using experimental data, demonstrating an error of less than 5%. The hydrodynamics of industrial RFMBRs were studied for four configurations in terms of the pressure drop profile, gas flow distribution, and effects of porosity and bed voidage. It was found that two π-configurations exhibited a better distribution uniformity, while the centrifugal-z showed the worst. The end effect was attributed to the non-perforated zone of the center pipe, with the non-uniformity index (<em>NI</em>) reduced by 70% when decreasing the non-perforated height to zero for centripetal-π configuration. Increasing the porosity of the perforated plate or decreasing the bed voidage significantly improves gas flow uniformity. Additionally, porosity optimization can greatly improve the flow uniformity, achieving a <em>NI</em> below 0.04 for centrifugal-z configuration and meeting the requirements for industrial reactors.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"37 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846747","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}

{"title":"Enhancing low-temperature CO2 methanation over Ni-based catalysts with Mn modifying: Catalytic activity and mechanistic elucidation","authors":"Ziyang Xu, Liang Chen, Yaohui Zhang, Jiaying Xing, Chunbo Wang","doi":"10.1016/j.ces.2025.121686","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121686","url":null,"abstract":"Nickel-based catalysts are widely employed in CO₂ methanation, but their effectiveness at low temperatures remains challenging. Herein, a series of Mn-promoted Ni/γ-Al₂O₃ catalyst (<em>x</em>Mn-NA) for CO₂ methanation at low-temperature was developed, and the promoting mechanisms were clarified. The optimal 1Mn-NA catalyst exhibited 88.9 % CO₂ conversion and nearly 100 % CH₄ selectivity at a temperature as low as 220 °C. A series of characterization experiments suggested that incorporation of Mn into Ni-based catalyst modified the surface properties, promoting CO₂ adsorption at medium basic sites, improving the catalyst’s reducibility, and enhancing H₂ adsorption/spillover, thereby improving the low-temperature activity. Furthermore, in situ DRIFTS experiments and theoretical calculations revealed that the formate route was the dominant reaction pathway, with Mn facilitating the formation of key intermediate HCOO* species, consequently enhancing the CO₂ methanation activity. With its excellent low-temperature performance, the 1Mn-NA catalyst showcases great potential for scale-up applications in CO₂ utilization.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"40 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143841722","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}

{"title":"Design and development of an onsite fluoride sensor: Time dependent-density functional theory approach and implementation","authors":"Shrikant Kashyap ,&nbsp;Sibnath Kayal ,&nbsp;Tapas K Mandal","doi":"10.1016/j.ces.2025.121675","DOIUrl":"10.1016/j.ces.2025.121675","url":null,"abstract":"<div><div>This study presents a novel colorimetric fluoride (F^-) sensor using the iron thiocyanate route, forming a <em>hexafluoroferrate</em> (FeF₆) complex. The sensing mechanism has been explored using Time-Dependent Density Functional Theory (TD-DFT) calculations, with computationally generated electronic spectra validated experimentally by UV–vis spectroscopy in the visible range at a wavelength (λ_max) of 455 nm. Computational studies provided more profound insights into molecular structure, electronic transitions, solvent effects, and the role of frontier molecular orbitals in the observed colorimetric changes. The optical sensor employs a photoresistor to quantify F^- via color intensity, achieving 0.46 mgL^-1 LOD and a 0.5–47.5 mgL^-1 detection range. Validation across 76 real-life samples yielded absolute % errors of 4.68–15.65 % and recoveries of 93.16–105.39 %. To the best of our knowledge, this is the first successful translation of FeSCN and FeF₆ computational studies into a portable fluoride sensor with the most cost-effective, rapid, and broad-range solution for onsite fluoride detection.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121675"},"PeriodicalIF":4.1,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837364","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}

{"title":"An FPM-DM hybrid model for yield prediction of gas–liquid micro-sulfonation","authors":"Xin Xu, Qingyuan Kang, Wei Zhang, Junwen Wang","doi":"10.1016/j.ces.2025.121670","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121670","url":null,"abstract":"The industrial application of gas–liquid micro-sulfonation is hindered by the lack of prediction models for product yield that balance mechanistic interpretability with accuracy. This work proposed a novel hybrid model for predicting the yield of Linear Alkylbenzene (LAB) sulfonation products in microreactors, achieving both accuracy and interpretability. Recognizing the direct relationship between the theoretical molar ratio of reactants and product yield, we first developed a mass transfer empirical equation tailored for the annular flow pattern in microreactors. This equation, derived from surface renewal theory and validated through numerical simulations and SO₃ absorption experiments, exhibited an average error of 11.48 %. To account for reaction kinetics not captured by the mass transfer model, an ensemble model consisting of 3D-CNN and 3D-DenseNet-SE was established. This ensemble model learned the spatiotemporal characteristics of the reaction process, effectively bridging the gap between mass transfer efficiency and product yield. The resulting parallel hybrid model, termed FPM-DM, demonstrated high accuracy in predicting product yield (test set: average MSE = 0.206, average R² = 0.983), paving the way for its application in industrial gas–liquid micro-sulfonation processes.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"108 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837592","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}

{"title":"Cloud point extraction of Sr(II) from simulated high-level liquid waste: Minimizing radioactive organic liquid volume","authors":"Qi Zhao ,&nbsp;Lei Wen ,&nbsp;Mohammad Moniruzzaman ,&nbsp;Fei Wu ,&nbsp;Pengyuan Gao ,&nbsp;Kaimin Shih","doi":"10.1016/j.ces.2025.121673","DOIUrl":"10.1016/j.ces.2025.121673","url":null,"abstract":"<div><div>Conventional solvent extraction for treating high-level liquid waste results in organic phases contaminated with radioactivity, posing challenges in disposing large volumes of radioactive organic liquid after their lifespan, it is thus critical to minimize organic liquid volume. This study presents the concept of separating Sr(II) from high-level liquid waste using cloud point extraction (CPE), where 18-crown-6 and its derivatives serve as complexing agents, while the surfactant Triton X-114 acts as both a temperature-driven phase-splitting agent and a cosolvent for the poorly water-soluble 18-crown-6 derivatives. After optimizing experimental conditions, &gt;50 % of Sr(II) was partitioned into the surfactant-rich phase, constituting only 5 % of the total volume. A total Sr recovery yield of 87 % was achieved through four cross-flow extractions, with its purity exceeding 94 %. Furthermore, the CPE demonstrated extremely high concentration factors, satisfactory extraction efficiencies, short equilibrium times, and low chemical costs—which are difficult to achieve simultaneously with conventional solvent extraction.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121673"},"PeriodicalIF":4.1,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832040","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}

{"title":"Selective adsorption mechanism of a novel hydroxamic acid containing a thioether group collector for flotation separation of bastnaesite from calcite","authors":"Min Liu ,&nbsp;Xin Wu ,&nbsp;Guohuan Li ,&nbsp;Chang Liu ,&nbsp;Zhimin Ma ,&nbsp;Yao Guo ,&nbsp;Jia Tian ,&nbsp;Donghui Wang ,&nbsp;Kaiqian Shu ,&nbsp;Zhoujie Wang ,&nbsp;Longhua Xu","doi":"10.1016/j.ces.2025.121667","DOIUrl":"10.1016/j.ces.2025.121667","url":null,"abstract":"<div><div>Multifunctional collectors have been widely used in mineral flotation processing to improve the recovery and grade. However, the synergistic effect of the functional groups in multifunctional collector adsorption on mineral surfaces during flotation separation remains elusive. In this study, a novel hydroxamic acid containing a thioether group collector, 2-(benzylthio)-acetohydroxamic acid (BTHA), was synthesized to separate bastnaesite and calcite. Compared to traditional hydroxamic acid collectors, BTHA exhibited superior selectivity and collecting ability for bastnaesite-calcite flotation separation systems. In the presence of BTHA, the flotation behavior of bastnaesite and calcite was significantly different at pH 8.0 (recovery gap Δ<em>R</em> ∼ 72 %). This indicated that BTHA could selectively separate bastnaesite from calcite. Moreover, BTHA exhibited faster adsorption kinetics on bastnaesite compared to conventional collectors, resulting in stronger adsorption on the bastnaesite surface. Based on spectroscopic analysis and Density Functional Theory (DFT) calculations, BTHA can form five-membered ring complexes on both bastnaesite and calcite surfaces, but BTHA exhibited a larger interaction energy and stronger electron transfer capacity with bastnaesite surface action sites (e.g., Ce(OH)²⁺) compared to calcite surface action sites (e.g., Ca²⁺). Moreover, the superior flotation separation performance of BTHA could have stemmed from the formation of additional Ce-S bonds between the thioether group in BTHA and the bastnaesite surface, which further stabilized the adsorption structure of BTHA on the bastnaesite surface. This work provides valuable insights for the development of new collectors and exploration of their interaction mechanisms with mineral surfaces.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121667"},"PeriodicalIF":4.1,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143831962","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}

{"title":"Carbon capture plant model identification through simultaneous state and parameter estimation with estimable variable selection","authors":"Song Bo ,&nbsp;Sarupa Debnath ,&nbsp;Benjamin Decardi-Nelson ,&nbsp;Jinfeng Liu","doi":"10.1016/j.ces.2025.121668","DOIUrl":"10.1016/j.ces.2025.121668","url":null,"abstract":"<div><div>This paper addresses the challenge of estimating both states and parameters for post-combustion carbon capture plants (CCPs), with the goal of predicting <span><math><msub><mrow><mi>CO</mi></mrow><mn>2</mn></msub></math></span> capture using temperature measurements. We develop a first-principle model of the CCP, modified to align with the actual industrial process, and employ simultaneous state and parameter estimation within a moving horizon estimation (MHE) framework. Sensitivity analysis and orthogonalization are used in variable selection step to select estimable states and parameters, enhancing estimation accuracy and computational efficiency. Real industrial data is used to validate the model, and comparisons with alternative estimation methods highlight the effectiveness of our approach. This work contributes practical insights into state and parameter selection, estimation method modifications for differential algebraic equation (DAE) systems, and data pre-processing in real-world settings.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121668"},"PeriodicalIF":4.1,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143831966","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}

{"title":"Breakup dynamics of viscous bubbles in heart-shaped microchannel: Mechanisms and predictive models","authors":"Jiahua Hu, Wei Zhang, Xin Xu, Feiyu Gao, Yaqi Hou","doi":"10.1016/j.ces.2025.121666","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121666","url":null,"abstract":"To enhance the gas–liquid mass transfer efficiency in high-viscosity fluids within heart-shaped microchannels, this study systematically investigated the bubble breakup dynamics at the arc-shaped junction of heart-shaped microchannel under different viscosities of glycerol solution. High-speed camera observed that bubble breakup at the arc-shaped junction could be divided into three cases: breakup with obstruction, breakup with tunnel, and squeezing breakup. The occurrence of bubble breakup is related to the bubble equivalent length (<em>l</em>₀/<em>w</em>₀) and the capillary number (<em>Ca</em>), and the bubble breakup pattern transition rule under different liquid phase viscosities was obtained through data analysis. Furthermore, the effects of the bubble equivalent length, total capillary number, liquid phase viscosity (<em>μ</em>_L), and velocity of the rear-bubble (<em>U</em>_g) on bubble squeezing breakup were investigated. The data analysis showed that <em>U</em>_g significantly affected the power-law indices <em>α</em> and <em>β</em>, increasing <em>α</em> by 23.8 % and <em>β</em> by 43.9 %, respectively. In addition, this study proposed a three-dimensional surface model <em>l</em>₀/<em>w</em>₀ = <em>a</em>(<em>U</em>_g/<em>U</em>_in)<em>^bCa^c</em> for the first time to predict whether bubble squeezing breakup occurs, offering a robust theoretical framework for controlling bubble breakup in high-viscosity systems. This study deepens the understanding of bubble breakup dynamics in high-viscosity systems and provides a theoretical foundation for structural optimization of heart-shaped microchannels.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"90 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832293","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}

{"title":"Exploring the impact of short-chain alcohols and NaCl concentration on the interfacial properties of the water/SDBS surfactant/n-octane system: A molecular insight into the preparation of emulsified systems using MD simulations","authors":"José G. Parra, Peter Iza, Héctor Dominguez, Geraldine Rodriguez, José A. Alcalá, Eduardo Schott, Ximena Zarate","doi":"10.1016/j.ces.2025.121658","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121658","url":null,"abstract":"MD simulations were carried out to explore the effect of short-chain alcohols and NaCl concentration on the interfacial properties of the water/SDBS surfactant/n-octane system. The optimal formulation conditions for emulsified systems were evaluated at molecular level. The simulations revealed a reduction in the IFT of the systems prepared with the SDBS/n-propanol and SDBS/n-butanol monolayers. These results indicate a strong synergism between these species at the interface. At low NaCl concentrations, the results suggest that the alcohol molecules have a low migration to the n-octane phase remaining in the mixed monolayers stabilizing the emulsified system. At higher NaCl concentrations, the migration of alcohols to the n-octane phase is considerable, producing a rupture of mixed monolayers located at the interface. Energetic analyses suggest that an appropriate lipophilic-hydrophilic balance associated with the molecular interaction between SDBS surfactant and short-chain alcohol is fundamental for the stability of the mixed monolayers at the interface.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"42 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143827512","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}

{"title":"A Novel hybrid Multi-Objective optimization framework based on ELM-NSGA-II-TOPSIS: Case study of rare earth electrolytic cell","authors":"Jinming Liang ,&nbsp;Qing lv ,&nbsp;Zijia Wang ,&nbsp;Yuyang Hu ,&nbsp;Haoyuan Xue ,&nbsp;Bo Wang ,&nbsp;Yi Wei ,&nbsp;Yumeng Zhang","doi":"10.1016/j.ces.2025.121669","DOIUrl":"10.1016/j.ces.2025.121669","url":null,"abstract":"<div><div>Chemical equipment involves complex reaction mechanisms and multi-physical field coupling, posing monitoring challenges and limiting data-driven optimization. Integrating CFD-generated data with machine learning offers a promising approach for multi-objective optimization. However, practical implementation still faces significant challenges. In this study, an optimization strategy for chemical equipment was proposed, integrating machine learning, multi-objective optimization, and multi-criteria decision-making. Rare earth electrolytic cell was selected as a representative case. This system exemplifies a complex multi-physics system involving high temperatures, electric fields, and chemical reactions. Firstly, an electrothermal coupling numerical model was established and validated based on the physical property parameters collected on-site. The distributions of the electric field and temperature field were obtained. Moreover, the response surface method (RSM) model and the extreme learning machine (ELM) model were employed to model the electrolytic cell structure. After comparisons with the ELM and backpropagation (BP) neural network models, The R² of RSM, ELM and other BP neural network models are RSM (97.55%), BP (81.56%), BP-GA (93.20%), and BP-PSO (96.30%), ELM (98.32%), among which the ELM model has the highest accuracy. On the basis of adopting ELM model, the NSGA-II algorithm is combined with TOPSIS method to solve the multi-objective optimization problem of rare earth electrolytic cell. Different from the traditional NSGA-II method, this method uses objective weights to select the optimal solution, and effectively balances the conflicting optimization objectives. For the electrolytic cell studied, the optimized structure reduces the voltage drop by 90%, the current density inhomogeneity by 93%, and the error is less than 7.21%.</div><div>This study innovatively combined ELM model, NSGA-II algorithm and TOPSIS method to provide a new method for the optimization of complex chemical equipment with multi-physics coupling and data-model collaborative optimization under extreme working conditions taking rare earth electrolytic cell as an example.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121669"},"PeriodicalIF":4.1,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143827513","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}