Chemical Engineering Science最新文献

{"title":"Insights into reaction mechanism of slurry phase hydrocracking of heavy oil via compositional analysis of individual hydrocarbons","authors":"Yuanfeng Wang ,&nbsp;Jingman Lu ,&nbsp;Weilai Zhang ,&nbsp;Zhiyuan Zhou ,&nbsp;Shibo Zhai ,&nbsp;Linzhou Zhang ,&nbsp;Quan Shi","doi":"10.1016/j.ces.2025.121789","DOIUrl":"10.1016/j.ces.2025.121789","url":null,"abstract":"<div><div>Slurry phase hydrocracking is a promising technology for inferior heavy oil upgrading, but its mechanism remains controversial. In this work, the individual compositions of saturated and aromatic hydrocarbons in thermal cracking and slurry phase hydrocracking products were analyzed through column chromatography separation and gas chromatography-mass spectrometry analyses. Secondary cracking reactions were minimized during the slurry phase hydrocracking with a notable improvement in the isomerization degree of alkanes. Furthermore, the isomeric composition of alkyl aromatics shows enhanced thermal stability, even though the formation of light aromatics was suppressed, highlighting the crucial role of protonation pathway in transformation of aromatics. These findings suggest that bifunctional catalytic hydrocracking mechanism significantly contributes to slurry phase hydrocracking, with carbocation intermediates playing an important role. However, the contribution of thermal reaction cannot be ignored, particularly at high temperature. These researches serve as an essential reference for the development of advanced slurry phase hydrocracking processes and catalysts.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"314 ","pages":"Article 121789"},"PeriodicalIF":4.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143905595","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":"Domain transfer spatiotemporal graph network for predicting key indicators in multimode chemical processes","authors":"Jialiang Zhu ,&nbsp;Chao Yang ,&nbsp;Yi Liu","doi":"10.1016/j.ces.2025.121783","DOIUrl":"10.1016/j.ces.2025.121783","url":null,"abstract":"<div><div>In modern chemical industries, soft sensors related to key indicators are crucial in production processes, particularly for multimode chemical processes. However, challenges arise from scarce labeled data and constant process shifts, which complicate the development of these sensors. Additionally, complex process variable interactions hinder prediction interpretability. This work develops a domain transfer spatiotemporal graph network (DTSGN) regression model, tailored for cross-domain modeling in multimode chemical processes. The DTSGN model first employs graph convolution to capture spatial dependencies and gating mechanism to track temporal relationships. A Bernoulli-distributed perturbation graph enhances model robustness. By embedding constraints into conditional distribution discrepancy, the parameters for DTSGN are calibrated under the fine-tuning paradigm for new mode. Therefore, the model extends its applicability to address process shifts in multimode chemical processes. A graph explainer finally ensures interpretability by aligning learned variable graph with process knowledge, and two multimode cases evidence the proposed model’s efficacy and superiority.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"314 ","pages":"Article 121783"},"PeriodicalIF":4.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143910711","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":"Difluoroalkylation of styrene in the continuous-flow microreactor: Process performance and Reaction kinetics","authors":"Hui Yang ,&nbsp;Daofan Ma ,&nbsp;Chunying Zhu ,&nbsp;Taotao Fu ,&nbsp;Guangwei Wang ,&nbsp;Youguang Ma","doi":"10.1016/j.ces.2025.121791","DOIUrl":"10.1016/j.ces.2025.121791","url":null,"abstract":"<div><div>Fluoroalkylation compounds are vital in pharmaceutical and agricultural chemistry. However, conventional batch reactor usually suffers from poor mass transfer and long reaction times. Comparatively, microreactors offer substantial improvement in mass and heat transfer for high-efficient production. Especially, it could innovate the original batch operation mode into continuous production. In this work, a highly efficient continuous flow system is constructed for styrene difluoroalkylation using CuI as a catalyst and BrCF₂CO₂Et as fluorinating reagent. The influences of reactant ratios, catalyst content, alkali amount, reaction temperature and residence time on reaction performance were investigated systematically. Under optimal conditions, 80% yield was gained in only 0.5 h. The reaction time required is significantly shortened. Meanwhile, the usage of catalyst could also be reduced. Moreover, the kinetics of the styrene difluoroalkylation reaction in microreactor were studied, and the rate constant, activation energy and pre-exponential factor were obtained according to reaction kinetic model.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"314 ","pages":"Article 121791"},"PeriodicalIF":4.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143910712","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":"One-step synthesis of citric acid-modified ultrasmall Cu2O nanoparticles with rich oxygen vacancies for highly efficient photodegradation of tetracycline under visible light","authors":"Ze-Peng Bai ,&nbsp;Biao Yang ,&nbsp;Qian-Jiang Feng ,&nbsp;Hua Zou ,&nbsp;Jie-Xin Wang","doi":"10.1016/j.ces.2025.121792","DOIUrl":"10.1016/j.ces.2025.121792","url":null,"abstract":"<div><div>Nowadays, the occurrence of tetracycline (TC) in aquatic ecosystems has aroused considerable concerns. In this work, citric acid (CA)-modified Cu₂O nanoparticles (NPs) synthesized by one-step method, featuring ultrasmall particle size, good visible light response, and rich oxygen vacancy, exhibited remarkable photocatalytic performance and excellent stability for the TC degradation under visible light. The as-prepared Cu₂O NPs (4.8 nm) could degrade 95 % of TC within 5 min at pH = 5, extraordinarily superior to the currently reported Cu₂O-based photocatalysts. The dominant reactive species in the degradation process were superoxide radicals (•O₂⁻) and electron hole (h⁺). The modification with CA onto the Cu₂O surface could promote the separation and transfer of photogenerated electron-hole pairs and the transformation of O₂ to •O₂⁻, thereby improving the photocatalytic performance. This work reveals that the CA-modified Cu₂O NPs have great potential to serve as an effective solution for the remediation of environmental pollution.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"314 ","pages":"Article 121792"},"PeriodicalIF":4.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143905594","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 minimal-parameterization of the single-solute breakthrough-curve model: Statistical and predictive inference","authors":"Robert F. DeJaco ,&nbsp;W. Sean McGivern ,&nbsp;Jeffrey A. Manion ,&nbsp;Daniel Siderius ,&nbsp;Huong Giang T. Nguyen ,&nbsp;Anthony J. Kearsley","doi":"10.1016/j.ces.2025.121772","DOIUrl":"10.1016/j.ces.2025.121772","url":null,"abstract":"<div><div>A minimal parameterization of the single-solute breakthrough-curve model is presented. The mathematical model is free of empirical parameter assumptions and encompasses only one unknown parameter: a dimensionless number representing the ratio of adsorption time and lag in breakthrough time. Quadratic programming is used to obtain the closest thermodynamically-consistent, twice-continuously differentiable, and piecewise cubic to experimental isotherm data, avoiding the need to force the isotherm to adopt a specific functional form. As an application of the model (and using a numerical method affording an apparent second-order convergence), the rate constant is inferred from breakthrough-curve experiments of CO<span><math><msub><mrow></mrow><mn>2</mn></msub></math></span> in He adsorbing onto zeolite 13X. Maximum <em>a posteriori</em> estimates show remarkable agreement with experiment. With a reduced parameter space, posterior distributions and predictive intervals can be estimated more efficiently with numerical quadrature than a Monte Carlo method. The minimal parameterization of the single-solute breakthrough-curve model sets the stage for extentions to situations in which velocity changes are significant or multiple components adsorb.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"314 ","pages":"Article 121772"},"PeriodicalIF":4.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143910624","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":"Effects of initiator on steam cracking of naphtha model compound by high-throughput simulation","authors":"Yaoliang Mao, Yudong Shen, Xiaodong Hong, Zuwei Liao, Jingdai Wang, Yongrong Yang","doi":"10.1016/j.ces.2025.121775","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121775","url":null,"abstract":"Incorporating initiators in hydrocarbon cracking has been proven to enhance the conversion of hydrocarbons and improve the resulting product distribution. However, screening novel initiators is merely <em>via</em> an experiment-driven trial-and-error approach, which is resource-intensive, time-consuming, and less effective in exploring new chemical spaces. There needs to be more definitive guidance on selecting effective initiator structures and designing optimal initiators. This study integrates mechanism modeling and process simulation to investigate the co-cracking reactions of initiators with the naphtha model compound. The effects of different functional groups on olefin yield and the mechanism by which initiators modulate reaction network are clarified. A comprehensive product distribution dataset is established, comprising 5,243 sample points for co-cracking of initiators with n-hexane and 4,290 sample points for initiators with <em>iso</em>-hexane. For n-hexane, most initiators lead to a decrease in ethylene yield while an increase in n-hexane conversion and propylene and butadiene yield. For <em>iso</em>-hexane, most initiators inhibit its decomposition, reducing the yield of ethylene and propylene but promoting the butadiene yield. The hydroxyl (OH) group and C-N single bond effectively improve the olefin yield. Methyl diazene can regulate product distribution by significantly increasing C₅H₁₀, C₄H₈, and •C₃H₅ consumption ratios, forming •C₅H₉, •C₄H₇, and C₃H₆, with relative values of 1950 %, 258 %, and 121 %, respectively. Most initiators adjust the product distribution in the n-hexane system by promoting the conversion of n-hexane to 2,3-hexyl radicals. In contrast, in the <em>iso</em>-hexane system, most initiators increase the proportion of •C₃H₅ and •C₃H₇ forming C₃H₆. The results provide valuable insights into designing more effective initiators and optimizing hydrocarbon cracking processes.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"2 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143905593","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":"Kinetic study and mathematical modelling of glucose dehydrogenase-catalysed glucose oxidation in a batch reactor and in a continuously operated microreactor","authors":"Karla Čulo, Ana Stanić, Renata Vičević, Ana Jurinjak Tušek, Anita Šalić, Bruno Zelić","doi":"10.1016/j.ces.2025.121790","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121790","url":null,"abstract":"The growing gap between global energy demand and the limits of conventional energy sources such as fossil fuels underline the need for alternative solutions. Hydrogen, known for its high energy yield, is a promising candidate among future energy sources. Biohydrogen, i.e. hydrogen produced from biological sources, is a particularly interesting option for renewable energy. One method for biohydrogen production is the enzymatic conversion of glucose into gluconic acid, accompanied by the regeneration of the coenzyme with the second enzyme, hydrogenase, and the simultaneous production of molecular hydrogen. In this study, the reaction of glucose oxidation catalysed by the glucose dehydrogenase (GDH) from <em>Pseudomonas</em> spp. with the coenzyme NAD⁺ was investigated both in a batch reactor (<em>V</em> = 100 mL) and in a continuously operated microreactor (<em>V</em> = 4 µL). In order to understand the mechanism of the reaction, a kinetic characterization of GDH was performed in batch experiments. With the data obtained, the kinetics of glucose oxidation were described by a two-substrate Michaelis–Menten model that takes into account substrate inhibition and competitive product inhibition. The mathematical models of glucose oxidation in both batch and microreactor systems were proposed and validated by independent experiments. The results showed that the reaction performed in a microreactor is two orders of magnitude faster than in a batch reactor. This emphasises the significant potential of microreactors to increase the efficiency of glucose biotransformation by using GDH and consequently the biohydrogen production.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"15 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143910708","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":"Recent advances in high-performance Cu/SiO2 catalysts for hydrogenation of dimethyl oxalate to ethylene glycol","authors":"Kaixuan Chen ,&nbsp;Hansheng Wang ,&nbsp;Xintian Luo ,&nbsp;Junling Li ,&nbsp;Yuxuan Xu ,&nbsp;Qingjun Meng ,&nbsp;Huibing He ,&nbsp;Jing Xu ,&nbsp;Guan Huang","doi":"10.1016/j.ces.2025.121761","DOIUrl":"10.1016/j.ces.2025.121761","url":null,"abstract":"<div><div>The deep hydrogenation of dimethyl oxalate (DMO) is the key step in the environmentally friendly coal-to-ethylene glycol (CTEG) process. However, the currently used Cu/SiO₂ catalysts generally exhibit low selectivity and stability to meet the requisite conditions for industrial production. In recent years, strategies such as optimizing the preparation methods, adjusting the reaction conditions, adding promoters and constructing the support effect have been adopted to improve the performance of Cu/SiO₂ catalysts. This paper analyses various alterations in catalyst structure and composition resulting from the implementation of distinct modification strategies through the reaction mechanism. Most importantly, this review presents a brief overview of potential avenues on the future advancement of high-performance Cu/SiO₂ catalysts in DMO hydrogenation process including considerations of structural and textural properties, active sites, electronic structures, and metal support interaction (MSI).</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121761"},"PeriodicalIF":4.1,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143905598","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":"New explicit models for maximum spread of impacting drops on a solid surface using symbolic regression approach","authors":"Jing Luo ,&nbsp;Yong Xu ,&nbsp;Tianhui Wu,&nbsp;Hongtao Liu,&nbsp;Jiguo Tang","doi":"10.1016/j.ces.2025.121739","DOIUrl":"10.1016/j.ces.2025.121739","url":null,"abstract":"<div><div>Accurate prediction of droplet maximum spreading ratio is essential for<!--> <!-->various<!--> <!-->chemical engineering applications. Despite the development of numerous empirical and analytical models, challenges remain due to<!--> <!-->the complex nature of<!--> <!-->viscous dissipation and the transition from capillary to viscous regimes.<!--> <!-->This study utilizes symbolic regression (SR) method to develop new models for predicting<!--> <!-->the maximum spreading ratio.<!--> <!-->Another seven black-box machine learning methods were developed for comparison. Among them, XGBoost achieved the best interpolation performance with a mean absolute error (MAE) of 1.82% but showed poor extrapolation with an MAE rising to 11.5%.<!--> <!-->The developed SR models with penalty-based regularization demonstrated<!--> <!-->improved extrapolation capability, reducing MAE from 9.9% (interpolation) to 8.1% (extrapolation). Additionally, a new explicit model combining SR and power-law approaches outperformed existing<!--> <!-->models. This study provides a framework for developing robust data-driven explicit models to predict the maximum spreading ratio.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"313 ","pages":"Article 121739"},"PeriodicalIF":4.1,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143905791","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":"Numerical investigation of metal foams as flow channels in anion exchange membrane water electrolyzers","authors":"Shengtao Qian ,&nbsp;Junfeng Rong ,&nbsp;Lufan Zheng ,&nbsp;Xikang Zhao ,&nbsp;Yong He ,&nbsp;Wubin Weng ,&nbsp;Rui Mu ,&nbsp;Zhihua Wang","doi":"10.1016/j.ces.2025.121782","DOIUrl":"10.1016/j.ces.2025.121782","url":null,"abstract":"<div><div>The structure of the flow channel significantly affects the electrolytic performance and overall cost of anion exchange membrane water electrolyzer (AEMWE). In this study, the viability of metal foams (MF) as flow path alternatives for AEMWE is validated through numerical simulations. A three-dimensional (3D) numerical model featuring coupled multiphysics fields is developed and validated with experimental results to show excellent precision. Based on this model, simulations are carried out and reveal that the MF configuration achieves 5.1 A cm⁻² at 2.3 V, outperforming serpentine and parallel flow fields by 2.49 % and 2.09 %, respectively. In addition, compared with the serpentine flow field, the MF architecture reduces peak temperature gradients by 25.5 % through enhanced convective dissipation, and its tortuosity-optimized porous network reduces pressure drops by 99.6 %. Concurrently, the velocity uniformity shows a 3.23-fold improvement, ensuring stable mass transfer. These synergistic advancements, including elevated current density, thermal homogeneity and hydraulic efficiency, establish MF flow fields as a potential solution for high performance and low-cost AEMWEs.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"314 ","pages":"Article 121782"},"PeriodicalIF":4.1,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143905784","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}