Li Sheng , Xingli Ding , Yulin Tang , Xu Cheng , Ge Zhang , Yuqiao Zhang , Min Ji , Jianming Zhang , Long Zhang
{"title":"From laboratory to outdoor: Construction of an integrated Fe3+ smart sensing platform and its agricultural applications","authors":"Li Sheng , Xingli Ding , Yulin Tang , Xu Cheng , Ge Zhang , Yuqiao Zhang , Min Ji , Jianming Zhang , Long Zhang","doi":"10.1016/j.ces.2025.121650","DOIUrl":"10.1016/j.ces.2025.121650","url":null,"abstract":"<div><div>In the realm of food quality and safety monitoring, traditional on-site detection methods have faced challenges. Conventional sensors often lack the ability to provide rapid and accurate results, with limited sensitivity and selectivity. They are also bulky, making them inconvenient for portable applications. To address these limitations, we developed a smart sensing platform using 3D printing. By incorporating a fluorescent hydrogel of poly(9-aminofluorene) (P9AF) and sodium alginate (SA) as the cross-linking substrate, the platform’s P9AF-SA film has a porous network. This structure offers enhanced ion transport channels and active sites, enabling rapid and selective detection of Fe<sup>3+</sup> ions among numerous anions and cations. A 3D printed smartphone-based readout device further enables portable detection. Our platform achieved a limit of detection (LOD) of 67.47 μg/L, far below the WHO safety threshold, and was successfully applied to agricultural products. This study not only provides a novel on-site detection device but also paves the way for developing highly efficient portable sensors, significantly advancing the field.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121650"},"PeriodicalIF":4.1,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820104","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}
Zerui Su , Jian Zhang , Yang Li , Zheyu Qiao , Ziyuan Qiao , Lihang Wei , Xiaoyuan Qin , Xiaoxue Mu , Feng-Shou Xiao
{"title":"Efficient dehydrogenation of ethanol to acetaldehyde over silica supported Cu catalyst prepared from microwave-assisted wet-kneading","authors":"Zerui Su , Jian Zhang , Yang Li , Zheyu Qiao , Ziyuan Qiao , Lihang Wei , Xiaoyuan Qin , Xiaoxue Mu , Feng-Shou Xiao","doi":"10.1016/j.ces.2025.121664","DOIUrl":"10.1016/j.ces.2025.121664","url":null,"abstract":"<div><div>Cu-based catalysts are crucial for the dehydrogenation of ethanol (EtOH) to acetaldehyde (AcH); however, their performance decreases at higher temperatures due to the low Tammann temperature of Cu species. In this study, we synthesized silica-supported Cu catalysts using microwave-assisted wet-kneading. Characterizations revealed a typical core–shell structure (Cu@SiO<sub>2</sub>-WK), which demonstrated high activity, excellent selectivity, and superior stability for ethanol dehydrogenation. The Cu@SiO<sub>2</sub>-WK achieved 96.2 % EtOH conversion with 99.9 % selectivity to AcH at 260 °C. After 160 h of reaction, it maintained an EtOH conversion of 90.5 % and AcH selectivity of ∼99.9 %. Following simple calcination, the catalyst’s activity was fully regenerated to 96.1 %. Model catalysts and <em>in situ</em> FT-IR spectra indicate that the core–shell structure significantly enhances the catalyst’s performance in the dehydrogenation of EtOH to AcH.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121664"},"PeriodicalIF":4.1,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819939","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}
Akhil Dilipkumar, Anshu Shukla, Dan Zhao, Shamsuzzaman Farooq
{"title":"Mixture equilibrium and kinetics of flue gas components in CALF-20","authors":"Akhil Dilipkumar, Anshu Shukla, Dan Zhao, Shamsuzzaman Farooq","doi":"10.1016/j.ces.2025.121663","DOIUrl":"https://doi.org/10.1016/j.ces.2025.121663","url":null,"abstract":"Binary and ternary mixture equilibrium and kinetic data for CO<sub>2</sub>, N<sub>2</sub> and H<sub>2</sub>O in CALF-20 particles over a wide range of temperatures (25–150 ⁰C), gas concentrations and relative humidity levels (0–90%) is presented. Data is obtained from the dynamic column breakthrough (DCB) method. Proposed empirically modified extended Sips – Henry equilibrium isotherm model reliably describes mixture equilibrium. The single component isotherm parameters are retained and new parameters from the empirical modification are calibrated with binary mixture data. The mixture isotherm model correctly predict measured ternary equilibrium data for CO<sub>2</sub>/H<sub>2</sub>O/N<sub>2</sub> mixtures. The linear driving force (LDF) mass transfer model with the rate constants calculated for Knudsen controlled macropore transport mechanism and equilibrium data from the mixture model accurately predict binary and ternary mixture breakthrough responses. The isosteric heat of adsorption for H<sub>2</sub>O in the presence of N<sub>2</sub>, CO<sub>2</sub> and helium elucidate adsorbate-adsorbent and adsorbate–adsorbate interactions.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"16 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820102","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}
Xun Zhang , Chen Yu , Bing Lu , Gang Bai , Huimin Liang , Jieyu Li
{"title":"Experimental study and mechanism analysis of coal spontaneous combustion inhibition based on oxidation characteristics of key coal reaction groups","authors":"Xun Zhang , Chen Yu , Bing Lu , Gang Bai , Huimin Liang , Jieyu Li","doi":"10.1016/j.ces.2025.121656","DOIUrl":"10.1016/j.ces.2025.121656","url":null,"abstract":"<div><div>Based on the staged oxidation development process dominated by the temperature node of coal itself, the correlation contribution of the staged oxidation reaction of key active groups is thoroughly analyzed. The mathematical relationship between macroscopic gas characteristics and microscopic active groups of different coal samples was established. The exothermic mechanism of the self-reaction associated with the key active groups during the staged oxidation of coal was investigated using quantum chemical calculations. The performance of inhibitors is significantly diminished during the latent development stage of coal. The key temperature node accelerates the desorption of crystal water from the physical inhibitor, enabling it to act more effectively on the coal body. Meanwhile, the chemical antioxidant becomes more active in quenching and capturing key active groups, thereby inhibiting the chain reaction process and the release of heat from self-reactions. The critical temperature inhibition method ensures a more comprehensive suppression of coal oxidation at key stages. The research provides valuable insights and data support for enhancing the safety of coal storage and transportation.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121656"},"PeriodicalIF":4.1,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819940","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}
Xu-Peng Yu , Du Wang , Xu Zhang , Xiang Gao , Ahmed E. Mansy , Jin-Hu Yang , Zhen-Yu Tian
{"title":"Experimental investigation and kinetic modeling of n-propylbenzene oxidation under high-pressure conditions","authors":"Xu-Peng Yu , Du Wang , Xu Zhang , Xiang Gao , Ahmed E. Mansy , Jin-Hu Yang , Zhen-Yu Tian","doi":"10.1016/j.ces.2025.121653","DOIUrl":"10.1016/j.ces.2025.121653","url":null,"abstract":"<div><div>In this study, oxidation experiments of n-propylbenzene (NPB) were conducted at 24 atm, with equivalence ratios (Φ = 0.5, 1.0, and 2.0), and temperatures ranging from 640-820 K. A total of 17 products and intermediates were qualitatively and quantitatively detected using gas chromatography (GC) and gas chromatography-mass spectrometry (GC–MS). The most important rate coefficients, H-abstraction reactions by OH at the α, β, and γ carbon sites of the side chain, were theoretically calculated at G4//wb97xd/6-311 + g(d,p) level. A comprehensive oxidation model of NPB, comprising 285 species and 1953 elementary reactions was constructed to understand the high-pressure oxidation. The model was extensively validated across a pressure range of 1–50 atm using oxidation data from JSR reactor, mole fraction data from shock tube, ignition delay time, and laminar flame speed. According to the selectivity of products analysis, high pressure promotes the complete progression of the reaction and reduces the formation of PAHs.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121653"},"PeriodicalIF":4.1,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823091","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}
Tingting Liu , Yu Jiang , Yuanye Zhou , Sheng Chen , Luowei Cao , Xizhong Chen , Zheng-Hong Luo
{"title":"Enhanced Long-Time prediction of Gas-Solid flows via Integrating Reduced-Order model with Cluster-Based network model","authors":"Tingting Liu , Yu Jiang , Yuanye Zhou , Sheng Chen , Luowei Cao , Xizhong Chen , Zheng-Hong Luo","doi":"10.1016/j.ces.2025.121634","DOIUrl":"10.1016/j.ces.2025.121634","url":null,"abstract":"<div><div>Understanding gas–solid flows is crucial due to their extensive industrial processes. Integrating data-driven models into the analysis has been increasingly recognized for its ability to reduce computational costs while decoding the intricate flow behaviors. In this work, a coupling approach using Singular Value Decomposition (SVD) and Cluster-based Network Model (CNM) was developed, where SVD is employed to extract and decompose the essential information into key modes then CNM is performed for exploring the spatiotemporal correlations between modes, ultimately achieving robust long-time predictions of the system. Applied to various fluidized beds, including bubbling and spout beds, this method demonstrates stability and accuracy in predicting gas–solid flows by capturing crucial flow patterns and minimizing data redundancy. With its industrial scale running time stability, the coupling approach shows promise as a cost-effective tool for the design and optimization of real industrial processes.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121634"},"PeriodicalIF":4.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143813944","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":"Rapid prediction of the flow fields of fluidized beds with the varying flow regimes by coupling CFD and machine learning","authors":"Hang Shu , Xuejiao Liu , Xi Chen , Wenqi Zhong","doi":"10.1016/j.ces.2025.121635","DOIUrl":"10.1016/j.ces.2025.121635","url":null,"abstract":"<div><div>Integrating Computational Fluid Dynamics (CFD) with machine learning to predict the complex dynamics in fluidized beds faces significant challenges. This study employed Multiphase Particle-In-Cell (MP-PIC) simulations coupled with a hybrid machine learning algorithm based on Proper Orthogonal Decomposition (POD) and Support Vector Regression (SVR) to analyze dataset construction, feature extraction, and regression modeling under varying operational conditions. Results demonstrate that, compared to the fixed bed, the bubbling bed demands fourfold pressure and sixfold particle volume fraction data, while the turbulent bed exhibits sixfold and twofold, respectively. Feature extraction rates differ by bed type: the fixed and turbulent bed share the highest rate for pressure (95 %), exceeding the bubbling bed (90 %); while the fixed bed leads in particle volume fraction (95 %), with the bubbling and turbulent bed at 75 %. The machine-learning-enhanced framework could achieve 4–5 orders of magnitude acceleration compared to the conventional numerical method while retaining accuracy.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121635"},"PeriodicalIF":4.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143813946","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}
Hangzhou Wang , Qi Chen , Denghao Ouyang , Lanxia Sun , Zhengyuan Wang , Guanwei Luo , Wenjun Tian , Dezhi Yang , Yixin Liu , Ziqing Yuan
{"title":"Simulation research on molecular-level overall petroleum refining process based on structure-oriented lumping","authors":"Hangzhou Wang , Qi Chen , Denghao Ouyang , Lanxia Sun , Zhengyuan Wang , Guanwei Luo , Wenjun Tian , Dezhi Yang , Yixin Liu , Ziqing Yuan","doi":"10.1016/j.ces.2025.121629","DOIUrl":"10.1016/j.ces.2025.121629","url":null,"abstract":"<div><div>A simulation approach at the molecular-level was developed to model the complete refining process employing structure-oriented lumping techniques. The initial composition analysis was conducted using a molecular composition database and relevant crude oil evaluation data. Subsequently, molecular-level models were developed for each processing unit. Ultimately, comprehensive molecular-level refining models can be developed. Using this approach, a molecular-level model for Refinery A was designed that incorporates 12 refining units and 182 reaction rules. The model processed 8,030 molecules as feedstock, simulating 46,443 reactions involving 24,380 molecules. The total run-time was 42 min. Product yield deviated by less than 5 wt.% from expected values, and product properties closely matched actual measurements. In addition, models for Refineries B and C were subsequently developed. The proposed method demonstrated exceptional universality, and the developed models exhibited controllable runtime. The calculated and actual product yields and properties showed acceptable deviations.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121629"},"PeriodicalIF":4.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143813945","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}
Chen Yang , Yunjiao Jia , Hang Xiao, Ben Chong, Honghui Ou, Bin Zhang, Guidong Yang
{"title":"Coordination Engineering of Pd nanoclusters for highly efficient electrocatalytic conversion of nitrate to ammonia","authors":"Chen Yang , Yunjiao Jia , Hang Xiao, Ben Chong, Honghui Ou, Bin Zhang, Guidong Yang","doi":"10.1016/j.ces.2025.121662","DOIUrl":"10.1016/j.ces.2025.121662","url":null,"abstract":"<div><div>How to achieve high energy efficiency ammonia (NH<sub>3</sub>) synthesis is an important subject in energy industry. The traditional Haber-Bosch process demands high energy consumption and high CO<sub>2</sub> emissions, so electrochemical reduction of nitrate selectivity for NH<sub>3</sub> under ambient conditions offers a promising solution. In this study, the average size of palladium nanoclusters was ∼ 0.5 nm, and in order to obtain high NH<sub>3</sub> activity and selectivity simultaneously, palladium nanoclusters with different ligands were designed. The experiments demonstrated that the Pd-P coordination endows the supported Pd nanoclusters highest ammonia Faraday efficiency of 92.8 % and ammonia yield 1329.4 mmol h<sup>−1</sup> g<sub>cat</sub><sup>-1</sup>. To decipher the ligand coordination effect on the catalytic performance, advanced techniques and theoretical analyses were applied for clarifying the reaction pathways and illustrating the role of electronegative P in facilitating NH<sub>3</sub> production.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121662"},"PeriodicalIF":4.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143813947","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}
Qingyun Wang , Yonghui Bai , Peng Lv , Jiaofei Wang , Weiguang Su , Xudong Song , Guanghua Lu , Guangsuo Yu , Min Yao
{"title":"Experiments integrated with molecular dynamics simulations for revealing the soot formation mechanism during coal gasification under different atmospheres based on drop tube reactor","authors":"Qingyun Wang , Yonghui Bai , Peng Lv , Jiaofei Wang , Weiguang Su , Xudong Song , Guanghua Lu , Guangsuo Yu , Min Yao","doi":"10.1016/j.ces.2025.121648","DOIUrl":"10.1016/j.ces.2025.121648","url":null,"abstract":"<div><div>Soot is an important part of the entrained flow coal gasification fine slag, and it is significant to understand its formation for the efficient utilization of residual carbon in fine slag. In this study, coal rapid pyrolysis experiments were conducted, and soot was captured using drop tube reactor. Soot formation mechanism was explained at microscopic level in combination with ReaxFF molecular dynamics. An increase in residence time induces the soot to gradually change from flocculent structure to regular spherical structure, with increased graphitization and reduced oxidizing activity. CO produced by high-temperature cracking of CO<sub>2</sub> and OH produced by the decomposition of H<sub>2</sub>O is easy to combine with the precursor of soot to inhibit its nucleation process, resulting in lower maturity of the formed soot compared with that in inert atmosphere. This study provides important insights into the types and formation mechanisms of residual carbon in entrained flow coal gasification.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121648"},"PeriodicalIF":4.1,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819942","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}