Chemical Engineering Science最新文献

{"title":"Disilane synthesis by dielectric barrier discharge of gas-phase silane: Experimental test and computational simulation","authors":"Jianpeng Wu ,&nbsp;Xiangjun Meng ,&nbsp;Lingjun Ma ,&nbsp;Jiangtao Zhu ,&nbsp;Yafeng Wang ,&nbsp;Lin He ,&nbsp;Xingang Li","doi":"10.1016/j.ces.2025.121620","DOIUrl":"10.1016/j.ces.2025.121620","url":null,"abstract":"<div><div>Disilane synthesis has garnered significant interest due to its potential applications in fields such as materials science and semiconductor technology. Dielectric barrier discharge of silane offers a promising method for the industrial production of disilane. Herein, a newly designed experimental device has been applied to facilitate the direct synthesis of disilane through silane plasma reactions under atmospheric pressure. The effects of operational parameters, including inert gas, gas flow rate, composition, and medium type, on the reaction have been systematically investigated. After optimization, it is found that the number density ratio of disilane to silane could reach 10%. To elucidate the underlying reaction mechanism, a silane plasma discharge model is developed using COMSOL Multiphysics software. The simulation results of gas-phase silane discharge reactions are proved by the experimental tests. These findings would provide insights and fundamental to the development of green, safe, and efficient processes for disilane synthesis via silane discharge.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121620"},"PeriodicalIF":4.1,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784773","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":"High-performance F, Mn co-doped VO2(B) cathode material in the form of multilayered nanosheets curled rods and its aqueous zinc ion battery applications","authors":"Changqing Yuan ,&nbsp;Xiaorong Meng ,&nbsp;Han Shen ,&nbsp;HaoHao Wei","doi":"10.1016/j.ces.2025.121627","DOIUrl":"10.1016/j.ces.2025.121627","url":null,"abstract":"<div><div>To address the shortcomings of VO₂(B) when utilized as cathode materials for aqueous zinc ion batteries (AZIB), this study prepared a fluorine and manganese co-doped VO₂(B) with a nanorod-like structure, formed from convoluted multilayered nanosheets, was synthesized via a solvothermal method. It was established that F and Mn doping effectively broadens the lattice structure and tunneling space of VO₂(B) and induces lattice distortion of VO₂(B) through the high electronegativity of F element, leading to the ductile growth of FMVO into a nanorod-like structure made of multilayered ultrathin nanosheets curled. The increased tunneling space and active sites of FMVO, compared to pure VO₂(B), significantly enhanced the de-embedding rate of Zn²⁺ and reduced diffusion resistance. The specific capacity of F_0.06M_0.02VO is 523.92 mAh/g (0.2 A/g) with 88.64 % capacity retention after 2,000 cycles (5 A/g). This research provides a novel approach to the development of cathode materials for AZIB.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"311 ","pages":"Article 121627"},"PeriodicalIF":4.1,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784774","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":"Adhesion behavior and influencing factors of crude oil on rock surface in ultra-deep tight reservoir- insights from molecular dynamics","authors":"Shun Liu ,&nbsp;Xin Li ,&nbsp;Jianbin Liu ,&nbsp;Xin Chen ,&nbsp;Ying Qiu ,&nbsp;Jia Gao ,&nbsp;Yanlong He ,&nbsp;Yapeng Tian ,&nbsp;Jiang Tian","doi":"10.1016/j.ces.2025.121616","DOIUrl":"10.1016/j.ces.2025.121616","url":null,"abstract":"<div><div>The development of ultra-deep tight reservoirs is paramount to the global energy supply. However, their unique conditions hindering efficient development. This study focuses on ultra-deep tight reservoirs in Shunbei Oilfield, leveraging molecular dynamics simulation to establish a crude oil adhesion model. We delve into the adhesion dynamics, relative concentration, interaction energy, and morphology to understand the distribution of crude oil on rock surfaces. Utilizing different component models, we clarify the adhesion mechanisms and distribution of different oil components on rock surface. Finally, the effects of temperature and pressure on adhesion were investigated. Notably, the adhesion of crude oil components is governed by their composition and polarity strength, with resin and asphaltene being strongly polar, aromatic weakly polar, and saturated non-polar. Surprisingly, saturated adhere fastest to rock surface, whereas asphaltenes adhere slowest due to their strong polar interactions that hinder detachment from crude oil droplet. During adhesion, the electrostatic force (−7115.85 kJ/mol) significantly outweighs the van der Waals force (−1753.72 kJ/mol). For non-polar components, van der Waals interactions prevail, while electrostatic potential dominates for polar components. The robust interaction between polar components and rock surface enhances their stable adhesion, with asphaltene exhibiting the strongest adhesion, followed by resin, aromatic, and saturated. Temperature exerts a notable influence on crude oil adhesion, while pressure’s impact is relatively minor. Rising temperatures boost molecular activity, facilitating initial adhesion but weakening long-term interactions with rock surface, ultimately diminishing the final adhesion state. Despite pressure variations influencing adhesion dynamics, the final adhesion efficiency (85 %-90 %), interaction energy (9000–9500 kJ/mol), relative concentration peaks (around 13), adhesion morphology (1.75–1.85 nm), and mean square displacement (40 nm²) remain largely consistent.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"311 ","pages":"Article 121616"},"PeriodicalIF":4.1,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143782870","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 selective adsorption mechanism of an amino acid surfactant in the flotation separation of fluorite from calcite","authors":"Dongtao Tang ,&nbsp;Lingyun Fei ,&nbsp;Shuai Wang ,&nbsp;Hong Zhong ,&nbsp;Xin Ma ,&nbsp;Zhanfang Cao","doi":"10.1016/j.ces.2025.121617","DOIUrl":"10.1016/j.ces.2025.121617","url":null,"abstract":"<div><div>The mineral processing industry has faced challenges in separating fluorite/calcite using flotation because of the similarity of surface properties and the presence of surface transformations. In this paper, a novel dicarboxylic acid-based amino acid surfactant, 2-decanoylamino-pentanedioic acid (DPA), was used for the flotation separation of fluorite from calcite. The DPA adsorption behaviors on fluorite/calcite surfaces showed significant differences: the chemical reaction between the carboxyl group’s O atoms and Ca sites on the fluorite surface caused a significant DPA adsorption; in contrast, DPA formed a DPA-Ca precipitates with Ca²⁺ in the slurry in advance and then achieved weaker adsorption by interacting with O sites on calcite surface. In addition, thanks to its “double-headed” structure, there are more adsorption configurations of DPA on the mineral surface, providing different levels of hydrophobicity to further magnify fluorite/calcite floatability with different floatability. Consequently, DPA showed excellent collecting ability and selectivity for fluorite, and the recovery and grade of CaF₂ in the froth product of artificially mixed mineral flotation reached 85.85 % and 59.13 %, respectively, in a neutral pH and without adding frothers and inhibitors. Our study elucidates the adsorption mechanism of DPA on fluorite/calcite surfaces, which offers an innovative perspective on fluorite collector design and development, contributing to the effective and environmentally friendly exploitation of mineral resources.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"311 ","pages":"Article 121617"},"PeriodicalIF":4.1,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143782873","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":"Propagator-moments approximation for recurrence CFD: Application to species transport in turbulent flows","authors":"H. Lumetzberger ,&nbsp;S. Pirker ,&nbsp;T. Lichtenegger","doi":"10.1016/j.ces.2025.121624","DOIUrl":"10.1016/j.ces.2025.121624","url":null,"abstract":"<div><div>Accurate, long-term simulations of turbulent flows pose a large challenge for standard CFD algorithms. Recurrence CFD (rCFD) provides a simple, data-assisted approximation for recurrent dynamics. We present the theoretical foundations of this approach in terms of propagator theory for passive transport processes and derive expressions for convective and diffusive contributions to large-step species transfer. We tested our new implementation on a double-sided, cuboid lid-driven cavity and compared various treatments of diffusion against detailed CFD calculations. Based on these insights, we applied the methodology to a down-scaled, industrial case of impurity transport in a steelmaking tundish at Reynolds number <span><math><mrow><mi>R</mi><mi>e</mi><mo>=</mo><mn>220</mn><mo>,</mo><mn>000</mn></mrow></math></span>. We obtained results in mostly very good agreement with detached-eddy simulations at 1/2700 of their runtime, which made rCFD faster than real time.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"311 ","pages":"Article 121624"},"PeriodicalIF":4.1,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776117","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 synthesis of ZIF-8 gel network in mixed matrix membranes for enhanced CO2/N2 separations","authors":"Xiaoting Feng ,&nbsp;Chenlu Liu ,&nbsp;Kunkun Ren ,&nbsp;Xinglei Zhao ,&nbsp;Longjie Liu ,&nbsp;Keming Zhang ,&nbsp;Xiaohe Tian ,&nbsp;Qingnan Wang ,&nbsp;Xiangyu Liu ,&nbsp;Yueyangchao Yu ,&nbsp;Tianhe Gu ,&nbsp;Shaofei Wang","doi":"10.1016/j.ces.2025.121610","DOIUrl":"10.1016/j.ces.2025.121610","url":null,"abstract":"<div><div>The urgent need for efficient CO₂ capture technologies to mitigate climate change has driven the advancement of membrane-based separation systems. We report a mixed matrix membrane design through the in-situ growth of a ZIF-8 gel network within a Pebax-1657 matrix. By tuning the solvent ratio and concentration of modulator, ZIF-8 gel rather than particles are formed within the polymer, establishing a three-dimensional interconnected MOF network that ensures homogeneous filler dispersion and creates continuous gas transport nanochannels. The optimized membrane achieves a remarkable CO₂ permeability of 183.9 Barrer and a CO₂/N₂ selectivity of 73.3, surpassing the 2008 Robeson upper bound. These values represent 190.4 % and 34.9 % enhancements in permeability and selectivity, compared to the pristine polymer. The membrane also demonstrates robust operational stability and maintains &gt; 95 % of its initial performance over 60 days. This work offers a promising solution to creating continuous channels in CO₂ separation membranes.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"311 ","pages":"Article 121610"},"PeriodicalIF":4.1,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776116","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":"Gravity-driven membrane based on solid waste for water purification: Manufacturing, XDLVO theory and algae removal evaluation","authors":"Jiasen Zhang ,&nbsp;Lin Zhang ,&nbsp;Xufei Liu ,&nbsp;Bokun Jia ,&nbsp;Kai Xie","doi":"10.1016/j.ces.2025.121589","DOIUrl":"10.1016/j.ces.2025.121589","url":null,"abstract":"<div><div>To mitigate the environmental pressures associated with waste management, it is crucial to adopt scientific and rational approaches to solid waste treatment. This study introduces a novel gravity-driven membrane (GDM) that utilizes industrial solid waste as its structural framework, significantly enhancing algae removal efficiency. The industrial solid wastes examined include bayer red mud (BRM), sintered red mud (SRM), fly ash (FA), and gangue (GA). Notably, the adsorption energy (E_ads) of modified iron atoms on BRM was found to be −0.532 eV, indicating robust interaction forces. The adsorption efficiency of the GDM is primarily governed by the Lewis acid-base interactions (<span><math><mrow><mi>Δ</mi><msubsup><mi>U</mi><mrow><mi>fwm</mi></mrow><mrow><mi>AB</mi></mrow></msubsup></mrow></math></span>). Further analysis combining interaction energy with fluorescence characteristics demonstrates the effectiveness of the Fe–O network in BRM at extracting tryptophan protein-like substances from the membrane pores. The algae removal efficiency of the GDM incorporating BRM reached 66.71 %, suggesting a promising application for filtering algal-rich waters at the molecular level within ceramic matrices.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"311 ","pages":"Article 121589"},"PeriodicalIF":4.1,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143782874","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 construction of sulfur-vacancy-rich SnS/Bi2S3 Z-scheme heterostructure photocatalyst for significant removal of hazardous Cr(VI)","authors":"Meng Lan,&nbsp;Xiaoli Dong,&nbsp;Nan Zheng,&nbsp;Yubo Zhang","doi":"10.1016/j.ces.2025.121626","DOIUrl":"10.1016/j.ces.2025.121626","url":null,"abstract":"<div><div>The construction of green and efficient photocatalysts for the treatment of heavy metals in wastewater through simple strategies is still an extremely huge challenge. Herein, SnS/Bi₂S₃ Z-scheme heterostructure photocatalyst with abundant sulfur vacancies was fabricated by one-pot hydrothermal approach and exploited for the efficient elimination of hexavalent chromium (Cr(VI)). Due to the tight contact interface of the in-situ heterostructures, charge transfer was carried out quickly and photogenerated carrier separation was accelerated. Moreover, the unique charge transmission path of the Z-scheme can efficiently inhibit the reorganization of active carriers. The abundant sulfur vacancies can further improve the photogenerated carrier separation efficiency. SnS/Bi₂S₃-2 can achieve effective reduction of Cr(VI) with the efficiency of 91.6 % under 30 min visible light illumination. This study provides a promising photocatalyst for the treatment of chromium hexavalent sewage, and effectively promotes the exploration of one-step construction of heterostructure photocatalyst in the field of water environment remediation.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"311 ","pages":"Article 121626"},"PeriodicalIF":4.1,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776118","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":"Machine Learning for Early Detection of Distillation Column Flooding","authors":"Opeoluwa Adebayo ,&nbsp;Syed Imtiaz ,&nbsp;Salim Ahmed","doi":"10.1016/j.ces.2025.121603","DOIUrl":"10.1016/j.ces.2025.121603","url":null,"abstract":"<div><div>Flooding in a distillation column is an abnormal event that limits the operations of the column and eventually leads to plant shutdown if not prevented. Recently, machine learning (ML) has been widely employed in process engineering to uncover critical patterns in data. Supervised ML methods can predict flooding by monitoring pressure changes in the column. However, one of the challenges of applying supervised ML methods for predicting flooding in distillation columns is the need for large volumes of flooding data. Flooding events are rare compared to normal operations, resulting in an imbalanced dataset. To address this, we used a time-series generative adversarial network to generate synthetic flooding data by preserving the temporal patterns of the original dataset. With this extra data, we trained supervised ML models to predict flooding by forecasting the pressure drops. Our results show that flooding can be detected 19 minutes in advance, and supervised ML methods outperformed unsupervised ML methods like PCA and Autoencoders in early detection.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"312 ","pages":"Article 121603"},"PeriodicalIF":4.1,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776120","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":"Optimal flowsheet configuration and grade transition policy for tandem polymerization processes based on microstructure","authors":"Shi-Xiang Ruan,&nbsp;Zheng-Hong Luo,&nbsp;Xi-Bao Zhang","doi":"10.1016/j.ces.2025.121618","DOIUrl":"10.1016/j.ces.2025.121618","url":null,"abstract":"<div><div>In response to increasing market volatility and the demand for high-quality products, this study pursues optimal flowsheet configurations and grade transition policies for tandem polymerization processes based on microstructural quality indices. To achieve this, a generalized continuous process model for tandem polymerization of ethylene with integrated molecular weight distributions (MWD) is established. A comprehensive differential–algebraic equations (DAE) model is then developed, in which dynamic MWD is reconstructed using the orthogonal collocation method. A simultaneous collocation approach is adopted to reformulate the DAE model into a large-scale nonlinear programming (NLP) problem, while a generalized initialization method is proposed to effectively solve the NLP problem. The optimized flowsheet configurations demonstrate high economic potential and flexibility, achieving over 80% monomer conversion and multiple polymer grades. The dynamic optimization methodologies efficiently solve MWD-based grade transition formulations, achieving high-performance control profiles that reduce off-spec products and transition time by over 30%. These methodologies demonstrate significant potential for microstructure-oriented optimization in complex polymerization processes.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"311 ","pages":"Article 121618"},"PeriodicalIF":4.1,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143766872","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}