Chemical Engineering Science最新文献_第10页

Al-Sn bimetallic ZSM-5: Acidity regulation and excellent performance in cracking n-hexane for production of light olefins 铝锑双金属 ZSM-5：在裂解正己烷生产轻烯烃过程中的酸度调节和优异性能

IF 4.1 2区工程技术

Chemical Engineering Science Pub Date : 2025-02-01 DOI: 10.1016/j.ces.2024.120974

Xiangfei Ding , Youbing Zhu , Ketao Shi , Zhen Xu , Jian Chen , Zengxi Li , Hui Wang

{"title":"Al-Sn bimetallic ZSM-5: Acidity regulation and excellent performance in cracking n-hexane for production of light olefins","authors":"Xiangfei Ding , Youbing Zhu , Ketao Shi , Zhen Xu , Jian Chen , Zengxi Li , Hui Wang","doi":"10.1016/j.ces.2024.120974","DOIUrl":"10.1016/j.ces.2024.120974","url":null,"abstract":"<div><div>ZSM-5 zeolite is extensively employed for hydrocarbons cracking to generate light olefins, and its acidity is closely related to the activity and product distribution. In this work, Al-Sn bimetallic ZSM-5 was prepared <em>via</em> a “one-pot” route. Characterizations, including XRD, UV–Vis, XPS, revealed that Sn species were mainly embedded into the zeolite framework as tetrahedral Sn (IV). Moreover, the Sn atoms promoted the formation of Lewis acid sites and reduced the Brønsted acid amount, which effectively inhibited occurrence of side reactions (<em>e.g.</em>, aromatization, hydrogen transfer) and improved the selectivity of light olefins in n-hexane cracking. Light olefins yield over HZ5[100,200] (Si/Al = 100, Si/Sn = 200) reached 33.4% due to the appropriate acid property, in comparison with only 15.4% for HZ5[50,∞] (Si/Al = 50, Si/Sn = ∞) containing system. Through optimization of reaction conditions, better catalytic performance (n-hexane conversion of 91.6% and light olefins yield of 37.6%) was obtained over HZ5[100,200] under 575 °C with WHSV of 2 h<sup>−1</sup>.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"304 ","pages":"Article 120974"},"PeriodicalIF":4.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142735914","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

Lattice Boltzmann study of water transport in stochastic porous catalyst layer towards enhanced PEMWE performance 随机多孔催化剂层中水输运对提高PEMWE性能的晶格玻尔兹曼研究

IF 4.1 2区工程技术

Chemical Engineering Science Pub Date : 2025-02-01 DOI: 10.1016/j.ces.2024.121019

Guangze Li , Mingyi Xu , Chaoqun Zhang , Yanzhou Qin , Guihua Liu , Jingde Li

{"title":"Lattice Boltzmann study of water transport in stochastic porous catalyst layer towards enhanced PEMWE performance","authors":"Guangze Li , Mingyi Xu , Chaoqun Zhang , Yanzhou Qin , Guihua Liu , Jingde Li","doi":"10.1016/j.ces.2024.121019","DOIUrl":"10.1016/j.ces.2024.121019","url":null,"abstract":"<div><div>The porous catalyst layer (CL), where the complex coupled mass, heat transfer and electrochemical reaction occurs, plays a crucial role in affecting the energy conversion efficiency of proton exchange membrane water electrolyzer (PEMWE). In this study, the lattice Boltzmann method (LBM) was introduced to study the liquid water transportation in three-dimensional CL model. The CLs were constructed using a stochastic algorithm based on the agglomerate catalyst model with varied agglomerate radius distributions. The LBM-calculated CLs absolute permeability reveals that liquid water transportation is enhanced under an average large agglomerate radius of 1 μm near the gas diffusion layer-catalyst layer interface. This design led to an 8.33 % increase in the absolute permeability compared to the CL with uniform agglomerate radius distribution. The three-dimensional PEMWE physical model incorporated with these CL structural parameters shows a 3.66 % increase in current density. These results offer important insights for realizing high performance PEMWE CL design.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"304 ","pages":"Article 121019"},"PeriodicalIF":4.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142753339","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

An interpretable and explainable deep learning model for predicting hydrogen solubility in diverse chemicals 一个可解释的深度学习模型，用于预测氢在不同化学物质中的溶解度

IF 4.1 2区工程技术

Chemical Engineering Science Pub Date : 2025-02-01 DOI: 10.1016/j.ces.2024.121048

Mohamed Riad Youcefi , Fahd Mohamad Alqahtani , Menad Nait Amar , Hakim Djema , Mohammad Ghasemi

{"title":"An interpretable and explainable deep learning model for predicting hydrogen solubility in diverse chemicals","authors":"Mohamed Riad Youcefi , Fahd Mohamad Alqahtani , Menad Nait Amar , Hakim Djema , Mohammad Ghasemi","doi":"10.1016/j.ces.2024.121048","DOIUrl":"10.1016/j.ces.2024.121048","url":null,"abstract":"<div><div>In this study, an explainable and interpretable deep learning (DL) model based on convolutional neural network (CNN) was suggested to accurately estimate H<sub>2</sub> solubility in various chemicals under vast ranges of pressure and temperature. The model was implemented using more than 3700 authenticated datapoints. The results revealed that the CNN model achieved excellent predictions and surpassed the well-known machine learning (ML) and prior predictive paradigms. In this context, the CNN demonstrated attractive statistical metrics (RMSE = 0.0049 and R<sup>2</sup> = 0.9934). The explainability and interpretability of the suggested DL-based model were testified using the Shapley Additive exPlanations (SHAP) method. Additionally, trend analyses were conducted on the model’s predictions to verify that it accurately reflects H<sub>2</sub> solubility trends in various chemicals at different pressure and temperature levels. Lastly, the capability of the introduced DL model greatly improves the simulation of processes involving this crucial parameter in both industrial and academic sectors.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"304 ","pages":"Article 121048"},"PeriodicalIF":4.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142776780","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

Molecular insight into the effect of wettability of solid surface on the methane hydrate formation and dissociation 固体表面润湿性对甲烷水合物形成和解离影响的分子洞察

IF 4.1 2区工程技术

Chemical Engineering Science Pub Date : 2025-02-01 DOI: 10.1016/j.ces.2024.121050

Xingxun Li , Xueming Tian , Longxi Gao , Weixin Pang , Bei Liu , Guangjin Chen , Changyu Sun

{"title":"Molecular insight into the effect of wettability of solid surface on the methane hydrate formation and dissociation","authors":"Xingxun Li , Xueming Tian , Longxi Gao , Weixin Pang , Bei Liu , Guangjin Chen , Changyu Sun","doi":"10.1016/j.ces.2024.121050","DOIUrl":"10.1016/j.ces.2024.121050","url":null,"abstract":"<div><div>The natural gas hydrate has become one of the most important future green energy sources. The investigation on the influence of sand surface property on gas hydrate formation and dissociation is crucial. However, the impact of solid surface wettability on mechanism of the gas hydrate formation and dissociation has been still unclear. This study performs molecular dynamic simulations on the formation and dissociation of methane hydrate on silica surfaces with various wetting conditions. Simulation results show that hydrophilic SiO<sub>2</sub> surface could enhance hydrate cage stability. The hydrophobic SiO<sub>2</sub> surface competes with hydrate cage to adsorb methane molecules, which facilitates methane hydrate dissociation. Simulation results of hydrate formation reveals that the locally high concentrations of methane dispersed in liquid phase are important conditions for hydrate formation. Methane molecules adsorbed on hydrophobic surface become the methane gas source during hydrate formation process, which could contribute to nucleation and growth of methane hydrate.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"304 ","pages":"Article 121050"},"PeriodicalIF":4.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142788678","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

Enhanced CO2 injection and hydrate conversion in unsealed submarine sediments for CO2 hydrate sequestration by CO2-H2O emulsion injection CO2- h2o乳化液注入促进非密封海底沉积物中CO2注入和水合物转化以封存CO2水合物

IF 4.1 2区工程技术

Chemical Engineering Science Pub Date : 2025-02-01 DOI: 10.1016/j.ces.2024.121053

Hong-Nan Chen , Yi-Fei Sun , Ming-Long Wang , Jin-Rong Zhong , Dan Rao , Chang-Yu Sun , Guang-Jin Chen

{"title":"Enhanced CO2 injection and hydrate conversion in unsealed submarine sediments for CO2 hydrate sequestration by CO2-H2O emulsion injection","authors":"Hong-Nan Chen , Yi-Fei Sun , Ming-Long Wang , Jin-Rong Zhong , Dan Rao , Chang-Yu Sun , Guang-Jin Chen","doi":"10.1016/j.ces.2024.121053","DOIUrl":"10.1016/j.ces.2024.121053","url":null,"abstract":"<div><div>CO<sub>2</sub> hydrate provides an important alternative solution for CO<sub>2</sub> geological sequestration. However, fingering flow of liquid CO<sub>2</sub> and hydrate membrane effect can severely restrict flowing CO<sub>2</sub> conversion to hydrate. Here we report an enhanced CO<sub>2</sub> hydrate sequestration method via CO<sub>2</sub>-H<sub>2</sub>O emulsion injection, and its effectiveness has been proven in a three-dimensional system. Compared to liquid injection, emulsion injection demonstrated higher displacement efficiency of pore water and larger sweep area, finally increasing CO<sub>2</sub> sequestration density by 142 %. The highly dispersed CO<sub>2</sub> micro-droplets significantly increase CO<sub>2</sub>-H<sub>2</sub>O contact capability and weakens the hydrate membrane effect, thereby greatly increasing the rate and quantity of hydrate conversion. For different water contents, the highest CO<sub>2</sub> sequestration density of 148 kg/m<sup>3</sup> is achieved at 40 % water content, with hydrated CO<sub>2</sub> accounting for 71.45 %. The excellent performance of CO<sub>2</sub>-H<sub>2</sub>O emulsion provides a green and high-efficient approach to CO<sub>2</sub> hydrate sequestration.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"304 ","pages":"Article 121053"},"PeriodicalIF":4.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142793403","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

Rapid kinetic modelling of reaction systems from spectroscopic data in flow reactors 基于流动反应器光谱数据的反应系统快速动力学建模

IF 4.1 2区工程技术

Chemical Engineering Science Pub Date : 2025-02-01 DOI: 10.1016/j.ces.2024.121055

Manokaran Veeramani , Sreeja Shanmuga Doss , Sridharakumar Narasimhan , Nirav Bhatt

{"title":"Rapid kinetic modelling of reaction systems from spectroscopic data in flow reactors","authors":"Manokaran Veeramani , Sreeja Shanmuga Doss , Sridharakumar Narasimhan , Nirav Bhatt","doi":"10.1016/j.ces.2024.121055","DOIUrl":"10.1016/j.ces.2024.121055","url":null,"abstract":"<div><div>Continuous flow micro-reactors have been increasingly used for kinetic studies as they possess superior heat and mass transfer properties and consume fewer reagents than conventional reactor systems. Integration of process analytical tools such as inline spectrometers with these reactors can provide real-time information about the reaction system. Although calibration-based methods are generally used to translate the spectral data into concentration followed by kinetic modelling, developing a calibration model is time- and resource-intensive. In this paper, we propose a calibration-free approach where kinetic parameters are estimated directly from the spectral data obtained from flow reactors without the information of pure component spectra. The proposed methodology is initially demonstrated using a simulated case study and experimentally validated using two example reaction systems with varying complexity in a micro-reactor integrated with an <em>in situ</em> UV-visible spectrophotometer. The results from the proposed calibration-free approach in this work are also validated by traditional calibration-based methods.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"304 ","pages":"Article 121055"},"PeriodicalIF":4.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797394","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

A hybrid approach of transfer learning and physics-informed modelling: Improving dissolved oxygen concentration prediction in an industrial wastewater treatment plant 迁移学习和物理信息建模的混合方法：改进工业废水处理厂的溶解氧浓度预测

IF 4.1 2区工程技术

Chemical Engineering Science Pub Date : 2025-02-01 DOI: 10.1016/j.ces.2024.121088

Ece Serenat Koksal , Erdal Aydin

引用次数: 0

The sedimentation probability model based on the particle size distribution and cake morphology in the cross-flow membrane process 基于粒径分布和滤饼形态的横流膜工艺沉降概率模型

IF 4.1 2区工程技术

Chemical Engineering Science Pub Date : 2025-02-01 DOI: 10.1016/j.ces.2024.121045

Ge Hu, Zhan Wang

{"title":"The sedimentation probability model based on the particle size distribution and cake morphology in the cross-flow membrane process","authors":"Ge Hu, Zhan Wang","doi":"10.1016/j.ces.2024.121045","DOIUrl":"10.1016/j.ces.2024.121045","url":null,"abstract":"<div><div>Evolution of non-uniform cake structure in the cross-flow membrane process was investigated in this study. Considering the real cake surface morphology and particle size distribution, the sedimentation probability of foulant (<em>γ</em>) was calculated, then a new flux prediction model based on the mass conservation on the cake surface was proposed. Results showed that the predictions of the new model had excellent agreements with experimental data (R<sup>2</sup> > 0.97), wherein cake surface heights obeyed normal distribution and protrusion heights approximately obeyed exponential distribution. Meanwhile, <em>γ</em> decreased with cross-flow velocity from 4.59 % (0.24 m/s) to 2.53 % (0.48 m/s), whereas <em>γ</em> increased with <em>trans</em>-membrane pressure from 2.80 % (0.1 MPa) to 6.44 % (0.2 MPa). In addition, a skin layer which was approximately about 20 % of total cake thickness but possessed 70 % of the total resistance, was also observed in the cross-flow mode. These results provided a brand-new perspective (tuning cake morphology or structure) on the essence of membrane fouling alleviation.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"304 ","pages":"Article 121045"},"PeriodicalIF":4.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142776779","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

MD-CFD investigations of hydrogen storage performance in aquifers considering media deformation 考虑介质变形的含水层储氢性能的MD-CFD研究

IF 4.1 2区工程技术

Chemical Engineering Science Pub Date : 2025-02-01 DOI: 10.1016/j.ces.2024.121069

Chao Yan , Zechen Yan , Tianci Huo , Lei Zhu , Sen Wang , Xiaofang Li

{"title":"MD-CFD investigations of hydrogen storage performance in aquifers considering media deformation","authors":"Chao Yan , Zechen Yan , Tianci Huo , Lei Zhu , Sen Wang , Xiaofang Li","doi":"10.1016/j.ces.2024.121069","DOIUrl":"10.1016/j.ces.2024.121069","url":null,"abstract":"<div><div>Hydrogen storage in underground aquifers is an important method for alleviating the energy crisis. In this study, the influence of hydrogen injection velocity, pore wettability, and salinity on the hydrogen storage performance in the undeformed and deformed porous media is investigated by utilizing molecular dynamics and computational fluid dynamics simulation methods at 413 K and 50 MPa. The results show that the reducing hydrogen injection velocity and hydrophobic porous media would be appropriate for practical hydrogen storage performance. Additionally, the SO<sub>4</sub><sup>2-</sup> would promote hydrogen storage in aquifers while Cl<sup>-</sup> would generate a negative influence on hydrogen storage. The effect of above-mentioned factors on hydrogen storage performance could be greater in deformed porous media due to the enhanced restrain-domain effect. Accordingly, hydrogen storage performance could be well controlled by regulating gas injection velocity, wettability and salinity. This research is of great significance for achieving better hydrogen storage efficiency in underground aquifers.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"304 ","pages":"Article 121069"},"PeriodicalIF":4.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142793402","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

Formaldehyde detection based on tannin carbon dots 基于单宁碳点的甲醛检测

IF 4.1 2区工程技术

Chemical Engineering Science Pub Date : 2025-02-01 DOI: 10.1016/j.ces.2024.120914

Yaning Li , Chuanxi Chi , Yue Zhao , Guiquan Jiang , Junhua Wu , Jianxi Song

{"title":"Formaldehyde detection based on tannin carbon dots","authors":"Yaning Li , Chuanxi Chi , Yue Zhao , Guiquan Jiang , Junhua Wu , Jianxi Song","doi":"10.1016/j.ces.2024.120914","DOIUrl":"10.1016/j.ces.2024.120914","url":null,"abstract":"<div><div>With the acceleration of industrialization, formaldehyde detection is becoming increasingly important. Numerous challenges persist about sensitivity and safety in the field of formaldehyde detection. This paper developed a formaldehyde detection material based on carbon dots, and effectively improved the sensitivity, safety and convenience of detection. Specifically, tannin acid (TA) was utilized as the carbon source and urea as the nitrogen source to prepare tannin/urea carbon dots (TA-CDs) with excellent performance. The fluorescence intensity of the carbon dot solution gradually decreased with increasing formaldehyde concentration. A significant linear relationship (R<sup>2</sup> = 0.99462) was observed in the range of 0.00015–0.035 mmol/L, with a practical formaldehyde detection limit of 0.296 μmol/L. This paper utilizes natural poly-phenol compound TA as the raw material, which boasts unique characteristics and low cost. TA-CDs prepared from it are abundant in surface defects and active sites, exhibiting significant advantages in formaldehyde detection and possessing immense application potential.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"304 ","pages":"Article 120914"},"PeriodicalIF":4.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142594181","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