Chemical Engineering Science最新文献

{"title":"Distributed data-driven modeling of methanol to olefin regenerator based on the artificial neural network","authors":"Chengyu Wang, Wei Wang, Yanji Sun, Yanqiu Pan, Xueshen Wang","doi":"10.1016/j.ces.2025.122089","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122089","url":null,"abstract":"Developing high-quality data-driven models for industrial unit equipment is beneficial for the process control and optimization. To further enhance the model prediction performance, a distributed data-driven modeling approach was proposed in this work with a methanol-to-olefin regenerator as the case study. The approach included data cleaning, operating mode identification, feature selection and sub-models training and package. An MIC-based feature selection method was first proposed to determine feature sets. 40 sets of quasi-raw data were randomly drawn for the model performance evaluation. The results showed that RMSEs and MREs of 7 outputs from the developed model were all smaller than those from the classical data-driven model. The statistically significant test results showed that the prediction performance was improved significantly for 5 outputs, and moderately for 2 outputs. The proposed approach can be applied to other multi-input and multi-output apparatuses, providing a new modeling strategy to promote the smart factory construction.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"234 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319339","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":"Simulation of precipitation/dissolution phenomena with large phase volume change using single-field C-CST model","authors":"C. Palka, S. Bordére, A. Lemoine, S. Glockner, A. Erriguible","doi":"10.1016/j.ces.2025.122074","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122074","url":null,"abstract":"This study presents a numerical approach for modelling diffusion-driven mass transfer in incompressible two-phase systems. We implemented the Compressive Continuous Species Transfer single-field formulation, utilising a Volume-of-Fluid approach with the CICSAM compressive scheme. While existing single-field methodologies successfully model dissolution phenomena, our investigation reveals that state-of-the-art discretisation approaches are inadequate for accurately modelling precipitation. Consequently, we introduced a shifted discretisation methodology, inspired by two-field formulation, for source terms involving mass transfer rate. This shifted method enables simulation of both dissolution and precipitation phenomena within the single-field framework. The approach is validated against analytical solutions across various dimensional scenarios, including novel theoretical solutions for 1D and 2D precipitation cases derived from existing 3D theoretical solutions. Finally, we demonstrate the method effectiveness by examining gas bubble mass transfer in creeping flow, comparing results with semi-analytical solutions and identifying limitations under high Péclet number conditions.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"12 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319338","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":"Computational study on the thermal decomposition mechanism and mechanical sensitivity of CL-20/4,5-MDNI","authors":"Ya-Feng Huang, Hai Wu, Xiao-Mei Wang, Lei Du, Ya-Jun Zhang, Bao-Chang Sun","doi":"10.1016/j.ces.2025.122085","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122085","url":null,"abstract":"The cocrystallization technology of 6,8,10,12-hexanitro-2,4,6,8,10,12-hexazaisowurtzitane (CL-20) and 1-methyl-4,5-dinitroimidazole (4,5-MDNI) can reduce the mechanical sensitivity to achieve the safety application of CL-20 in the military and drilling industry. In this work, the decomposition mechanism of the CL-20/4,5-MDNI cocrystal was studied in detail through a series of reactive molecular dynamics (RMD) simulation, including the decomposition pathway and reaction kinetics. The potential energy and species were explored through RMD simulation during the decomposition process. It was found that the CL-20/4,5-MDNI cocrystal has a lower mechanical sensitivity relative to the pure CL-20 crystal (p-CL-20) for the larger hydrogen bonds ratio of the cocrystal by quantum chemistry method. In addition, it was noted that the calculated initial decomposition rate and heat release of the CL-20 in the cocrystal are lower than those of the p-CL-20, indicating that the reaction activity of the CL-20 was reduced by 4,5-MDNI. This work provides a theoretic guidance for the design and application of new energetic cocrystals.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"14 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319340","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":"Foliar uptake of biocides: Statistical assessment of compartmental and diffusion-based models","authors":"Enrico Sangoi ,&nbsp;Federica Cattani ,&nbsp;Faheem Padia ,&nbsp;Federico Galvanin","doi":"10.1016/j.ces.2025.121984","DOIUrl":"10.1016/j.ces.2025.121984","url":null,"abstract":"<div><div>The global population increase leads to a high food demand, and to reach this target products such as pesticides are needed to protect the crops. Research is focusing on the development of new products that can be less harmful to the environment, and mathematical models are tools that can help to understand the mechanism of uptake of pesticides and then guide in the product development phase. This paper applies a systematic methodology to model the foliar uptake of pesticides, to take into account the uncertainties in the experimental data and in the model structure. A comparison between different models is conducted, focusing on the identifiability of model parameters through dynamic sensitivity profiles and correlation analysis. Lastly, data augmentation studies are conducted to exploit the model for the design of experiments and to provide a practical support to future experimental campaigns, paving the way for further application of model-based design of experiments techniques in the context of foliar uptake.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"317 ","pages":"Article 121984"},"PeriodicalIF":4.1,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144312576","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":"Solvent-mediated morphological transitions in polystyrene-block-poly (ethylene oxide) copolymer solutions","authors":"Shen Li, De-Tao Pan, Zhong-Xin Liu, Yin-Ning Zhou, Zheng-Hong Luo","doi":"10.1016/j.ces.2025.122083","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122083","url":null,"abstract":"The self-assembly morphology of polystyrene-block-poly(ethylene oxide) (PS-b-PEO) copolymers is significantly influenced by the selected solvents. The formation of various morphologies is driven by thermodynamic incompatibilities among the different components. In this study, the aggregation behavior of PS-b-PEO in mixed solvents comprising N, N’-dimethylformamide (DMF), dioxane, and water is investigated using a metastable coarse-grained model. The simulation results indicate that the morphology of the block copolymer (BCP) transitions from a spherical micellar (S) phase to cylindrical (C) and lamellar (L) phases as the BCP concentration increases. Additionally, varying water content is found to influence these phase states. For instance, at a BCP concentration of 20%, the BCP transitions from the C phase to the S phase as the water content increases. The number density statistics suggest that this transition is due to the thermodynamic incompatibility between water and the hydrophobic chain segments. Furthermore, simulation results for BCP with varying chain lengths demonstrate that the model can accurately predict the behavior of BCP with longer chain lengths. Our findings highlight that self-assembled materials with diverse morphologies can be achieved by adjusting the water content and the ratio of block copolymers, thereby providing valuable guidance for future related experiments.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"55 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319337","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":"Mapping process-product relations by ensemble regression – a granulation case study","authors":"Line Koleilat, Langdon Feltner, Donovan Stumpf, Paul Mort","doi":"10.1016/j.ces.2025.122042","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122042","url":null,"abstract":"Measurement and control of product-process relations are important for particulate products and processes, especially with respect to distributed product specifications, for example size and shape distributions. This paper shares an ensemble regression technique for linking process parameters with distributed granule size and shape characteristics obtained by dynamic image analysis. A case study of fluidized bed granulation is presented, linking process effects (inlet air flow, air temperature, binder spray rate, and binder content) with product attributes. The process was bounded using stable operating criteria defined by balancing wet binder addition with drying enthalpy of the fluidization airflow. Detailed mapping of size and shape trends were obtained using the regression of fully distributed image analysis data obtained from only a few pilot-scale runs, the key enabler being the simultaneous use of distributed size and shape data with process parameters in an ensemble regression model. Results suggest opportunities for optimization linking process and product objectives. More broadly, the methodology suggests opportunities for improved product/process modeling with distributed size and shape data.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"234 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319343","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":"Microscopic insights into the synergic promotion of hydrate formation by tetrabutylammonium bromide and CO2 for gas and energy storage by molecular dynamics","authors":"Kairan Yang, Zixu Han, Peng Zhang","doi":"10.1016/j.ces.2025.122081","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122081","url":null,"abstract":"CO₂ clathrate hydrate has emerged as a promising carbon and energy storage materials due to its high gas storage capacity (160–180 V V⁻¹) and latent heat (374 kJ kg⁻¹). The tetrabutylammonium bromide (TBAB) is used to thermodynamically promote CO₂ hydrate formation through forming double CO₂ + TBAB hydrate whose molecular structure combines characteristics of both clathrate hydrate and semi-clathrate hydrate. Molecular dynamic simulations are employed to attain microscopic insights into the hydrate growth and CO₂ encaging mechanisms of double CO₂ + TBAB hydrate. The results indicate that small 5¹² cages initially form on the surface of TBAB semi-clathrate hydrate, simultaneously encaging CO₂ molecules. Notably, these encaged CO₂ molecules can further migrate into inner empty 5¹² cages to enhance CO₂ absorption. The double hydrate formation is regulated by the two distinct types of guest molecules (CO₂/TBAB) through influencing the formation and stability of hydrate cages. Compared to pure CO₂ clathrate hydrate, the TBAB semi-clathrate cage provides 5¹² cages that can encage CO₂ molecule under milder conditions. Additionally, the presence of CO₂ promotes the formation of 5¹² cage, thereby enhancing the hydrate growth rate. Thus, TBAB and CO₂ molecules show synergic promoting effects on the growth of double CO₂ + TBAB hydrate. The results clarify the correlation between cage occupancy ratio at micro-scale and cold storage capacity of CO₂ + TBAB hydrate at macro-scale. Specifically, a higher 5¹² cage occupancy ratio leads to larger latent heat and cold storage capacity. The results corroborate the macroscopic properties observed experimentally regarding CO₂ absorption and cold storage performance of double CO₂ + TBAB hydrate where the latent heat increases from 284.8 kJ kg⁻¹ to 298.3 kJ kg⁻¹ as cage occupancy ratio rises from 0.62 to 0.72. These findings can assist in devising optimal production strategies for cold energy storage and CO₂ absorption.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"626 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319341","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":"Synergetic alloying-conversion-alloying multiple reaction mechanism of MXene@Sb/In2S3 heterostructure for improved Na+/K+ storage","authors":"Luanyun Li, Jionghao Huang, Zhiting Liu, Wei Yang, Yufei Zhang, Haosen Fan","doi":"10.1016/j.ces.2025.122082","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122082","url":null,"abstract":"Antimony-based materials, which have high capacities and moderate potentials, are seen as promising anode candidates for sodium-/potassium- ion batteries. However, they suffer from huge volume expansion and poor conductivity, leading to low structural stability and slow reaction kinetics. In this manuscript, 2D MXene nanosheets was firstly prepared as the supported substrate through HF free etching strategy of Ti₃AlC₂ bulk material. Then the final product of MXene@Sb/In₂S₃ heterostructure was synthesized by solvothermal method and the subsequent low temperature annealing process. The abundant oxygen-containing groups on the surface of MXene provide abundant nucleation sites for the homogeneous anchoring Sb³⁺/In³⁺and growth of Sb/In₂S₃ nanocrystals. Furthermore, the MXene@Sb/In₂S₃ heterostructure, with dispersed Sb/In₂S₃ nanocrystals on the MXene surface, greatly mitigate MXene nanosheet restacking, thereby exposing more active sites to the electrolyte. When used as the electrode materials for Na⁺/K⁺ batteries (SIBs /PIBs), MXene@Sb/In₂S₃ heterostructure presents excellent electrochemical and battery performance. In SIBs, it holds the capacity of 320mAh g⁻¹ at a current density of 1 A g⁻¹ 1000 cycles. In PIBs, MXene@Sb/In₂S₃ showed rate performance comparable to other reported potassium-electric materials of the same type and retained A reversible capacity of 185mAh g⁻¹ after 650 cycles at a constant current of 1 A g⁻¹. This design strategy provides a valuable guidance for the development of high-performance alloy-based and conversion-type anodes for energy storage devices.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"4 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319521","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":"In-Situ MgO engineered dendritic fibrous nano silica as an efficient catalyst for fixation of CO2 at atmospheric pressure","authors":"Navya Anna Raju, Sarat Chandra Alla, Allwin Sudhakaran, Rey Eliseo Torrejos, Mohd Nor Faiz Norrrahim, Akshaya K. Samal, Arvind H. Jadhav","doi":"10.1016/j.ces.2025.122068","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122068","url":null,"abstract":"The utilization of carbon dioxide (CO₂) for the synthesis of value-added chemicals is widely recognized as a sustainable strategy to mitigate global warming and promote environmental sustainability. In this study, we have designed an in-situ magnesium oxide substituted engineered dendritic fibrous nanosilica (MgO@DFNS) catalyst for the chemical fixation of CO₂ into cyclic carbonates under atmospheric pressure. A series of catalysts with varying MgO loadings (X wt.% MgO@DFNS) were synthesized via a simple, one-pot hydrothermal method. The structural and physicochemical properties of the synthesized materials were comprehensively characterized using advanced various analytical and spectroscopic techniques. In particular, their microstructural and elastic properties were examined through Rietveld refinement and theoretical simulations. To evaluate catalytic performance, MgO@DFNS catalysts were screened for the conversion of CO₂ and styrene oxide into styrene carbonate at 120 °C for 6 h under atmospheric pressure. Among the tested catalysts, the 10 wt% MgO@DFNS demonstrated the highest catalytic activity, achieving 96 % conversion of styrene oxide with 92 % selectivity toward styrene carbonate. Reaction parameters such as catalyst dosage, base amount, temperature, and reaction time were systematically optimized. Under these optimized conditions, the catalyst also exhibited broad substrate scope with good to excellent product yields across various epoxides. Notably, the superior catalytic performance is attributed to the inherent properties of the MgO@DFNS catalyst, including high thermal stability, large specific surface area, appropriate pore size distribution, unique wrinkled radial morphology, and a high density of active sites. Furthermore, the catalyst demonstrated excellent recyclability, maintaining its structural and physicochemical integrity over six consecutive reaction cycles. The earlier reported silica-based catalysts were well correlated with the present work in detail. A plausible reaction mechanism for the CO₂ fixation process was proposed supported by characterization and experimental results catalyzed by MgO@DFNS surface.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"15 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144312035","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":"The mechanism of oxygen intake by YBaCo4O7+δ – Based solid solutions","authors":"A.D. Koryakov, O.G. Reznitskikh, D.I. Turkin, M.Yu. Mychinko, V.P. Zhukov, V.L. Kozhevnikov","doi":"10.1016/j.ces.2025.122079","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122079","url":null,"abstract":"The oxygen sorption from air by Y_0.8Ca_0.2BaCo₄O_7+δ and Y_0.8Ca_0.2BaCo₃FeO_7+δ (114–type structure) is studied by nonisothermal TG measurements. In both oxides, oxygen intake occurs via a single-step reaction with an activation energy of 190–200 kJ/mol and a frequency factor of about 10¹⁵ <!-- -->s⁻¹. The reaction mechanism is characterized by a 3D random nucleation and growth. The kinetic triplet values – activation energy, frequency factor, and reaction mechanism – remain nearly invariable regardless of the iron content. The data suggest that oxygen sorption occurs predominantly within the kagome layers, which agrees with the preference of iron to occupy the trigonal structural layers. The DFT calculations support kagome layers providing the favorable positions for the captured oxygen to reside in and jump over with the activation energy near 90 kJ/mol and, thus, confirm the oxygen sorption of 114-type oxides governed by the local structural reconstruction and stress effects induced by the growth of the oxygen-rich nuclei.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"36 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319524","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}