Chemical Engineering Science最新文献

{"title":"Atom-by-atom size-evolution of Ag13-Ag15 nanoclusters: structure and catalytic CO2 conversion","authors":"Ling Chen ,&nbsp;Xiangyu Ma ,&nbsp;Tingting Wang ,&nbsp;Qingliang Li ,&nbsp;Ruru Qian ,&nbsp;Mengting Cui ,&nbsp;Haizhu Yu ,&nbsp;Manzhou Zhu","doi":"10.1016/j.ces.2026.123361","DOIUrl":"10.1016/j.ces.2026.123361","url":null,"abstract":"<div><div>The atomic precision of metal nanoclusters reveals their size-dependent physicochemical properties and highlights the challenges in achieving controllable synthesis at the single-atom level. Herein, we report a series of silver clusters adopting an atom-by-atom evolution pattern, including Ag₁₃(SR¹)₁₂(DPPP)₃, Ag₁₄(SR¹)₁₂(DPPF)₃, and Ag₁₅(SR¹)₁₂(DPPB)₃ (Ag₁₃-Ag₁₅, HSR¹ and DPPP/DPPF/DPPB denote 3,5-bis(trifluoromethyl)thiophenol, and 1,3-bis(diphenylphosphino)propane/ferrocene/butane). Each of these three clusters comprises a shell structure with three groups of Ag₂(SR¹)₄(DPPX) (X=P/F/B) blocks, while the metallic core corresponds to singly, linearly, and triangularly capped distorted octahedral Ag₆ structures. So far, Ag₁₃ represents the first 1e metal cluster. The kinetic monitoring and the molecular dynamic (MD) simulations demonstrate the nucleation driven by ligand flexibility. The structural peculiarities of the nanoclusters (which are loaded on activated carbon) govern their divergent catalytic behaviors in epoxide carboxylation reactions. The DPPF stabilized Ag₁₄ cluster exhibits high activity (98 % yield in 20 h at 75°C, and well maintained after 5 cycles), outperforming Ag₁₃ (56 %) and Ag₁₅ (65 %) under otherwise identical conditions. The DFT results show that CO₂ could be significantly stabilized by parallel benzene rings around AgS₂ in Ag₁₄, forming π-CO₂-π structures. This study establishes a dual structure–activity relationship: ligand flexibility regulates the nucleation process during synthesis, whereas the resultant surface defects induced by rigid ligands determine catalytic performance.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123361"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036698","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":"An evaluation of a dielectric barrier discharge plasma/VUV/peroxymonosulfate system for mixed antibiotics removal from secondary swine wastewater effluent","authors":"Jing Lou ,&nbsp;Haizhu Chen ,&nbsp;Jiutao An ,&nbsp;Xiangyou Wang","doi":"10.1016/j.ces.2026.123414","DOIUrl":"10.1016/j.ces.2026.123414","url":null,"abstract":"<div><div>Aiming at the coexistence of multiple antibiotics in swine wastewater, an advanced dielectric barrier discharge plasma/VUV/peroxymonosulfate (DBD/VUV/PMS) process was employed to simultaneously target mixed antibiotics, including oxytetracycline (OTC), levofloxacin (LEV), and sulfadiazine (SDZ). The degradation efficiency of mixed antibiotics (88.2 % – 98.7 %) in actual swine tailwater was slightly inferior to that of single antibiotics (&gt;98.5 %), due to the severe competition for the limited active species within the system. The contribution of reactive oxygen species, including O₃, O₂^·^–, ¹O₂, HO^·, and SO₄^·^–, to antibiotics elimination was distinguished, with OTC being the most vulnerable to these species. Notably, non-radical pathways dominated the degrading process, while the utilization efficiency of reactive species was enhanced throughout the process. The system achieved a simultaneous reduction of 53.4 % in UV₂₅₄, 45.2 % in nitrite levels, 48.5 % in COD, and 26.2 % in TOC. Toxicity assessments confirmed that degradation products were largely ecologically benign, demonstrating the system’s environmental compatibility. Energy consumption and treatment cost were assessed at 5.83 kWh m−3 and $ 0.58 m−3, respectively. This work presents a viable, energy-efficient approach for treating complex antibiotic-laden wastewater, which shows significant potential in agricultural wastewater applications.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123414"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036702","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 multi-moment conserving cell average technique for the population balance equation describing aggregation and breakage","authors":"Feiran Sun,&nbsp;Huajun Dong,&nbsp;Kan Zang","doi":"10.1016/j.ces.2026.123439","DOIUrl":"10.1016/j.ces.2026.123439","url":null,"abstract":"<div><div>In this paper, a novel sectional method named multi-moment conserving cell average technique (MMC-CAT) is proposed for solving the population balance equations (PBEs) incorporating particle aggregation and breakage. To overcome the limitation of classical sectional methods, which are restricted to conserving only one or two low-order moments, a multi-pivot cell method is established to preserve moments up to the fifth order by redistributing particles between two adjacent cells, along with a non-negativity check method to address the instability arising from particle assignment. As a result, both the particle size distribution (PSD) and high-order moments, i.e., the first six moments, could be predicted more precisely compared to existing methods. The effectiveness and merits of the proposed method are illustrated by application to different benchmark problems associated with particle aggregation and/or breakage.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123439"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034196","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":"Boron doping-induced polar electric field facilitates terminal oxygen activation for selective singlet oxygen generation toward efficient pollutant removal","authors":"Xiuding Shi ,&nbsp;Qian Zhang ,&nbsp;Jiefeng Xiao ,&nbsp;Han Feng ,&nbsp;Yuhao Lu ,&nbsp;Junming Hong","doi":"10.1016/j.ces.2026.123404","DOIUrl":"10.1016/j.ces.2026.123404","url":null,"abstract":"<div><div>Although the peroxymonosulfate-based advanced oxidation system utilizing nano-catalysts enables rapid removal of pollutants, its free radical-dependent reaction pathway exhibits significant limitations, such as pH sensitivity, low radical utilization efficiency, and tendency to generate toxic by-products, which severely restrict its treatment efficiency and economic viability in real complex water matrices. While existing strategies can significantly enhance non-radical species generation, the underlying regulatory mechanisms remain unclear. This study reveals that the key to enhancing catalytic activity lies in the shift of reaction pathways: by confining cobalt-boron active sites within a nitrogen-doped carbon matrix, the surface electronic structure is modulated, successfully transitioning the oxidation pathway of APAP from free radical-dominated to singlet oxygen-dominated. This fundamental transformation, synergizing with enhanced interfacial mass transfer, results in up to a 24.3-fold increase in the pollutant degradation rate. The system also demonstrates broad-spectrum efficient removal capability for various electron-rich phenolic contaminants, along with excellent environmental adaptability and cycling stability. This research provides mechanistic insights into the non-radical activation process of PMS, offering a theoretical foundation for advancing water purification technologies and other heterogeneous catalytic applications.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123404"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034200","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 continuous thermodynamics and flow simulation model for bubble dynamics in multi-species liquid mixtures","authors":"Jean Manuel Bermudez-Graterol,&nbsp;Romuald Skoda","doi":"10.1016/j.ces.2026.123433","DOIUrl":"10.1016/j.ces.2026.123433","url":null,"abstract":"<div><div>A continuous thermodynamics approach is proposed to approximate spherical single bubble dynamics in real fuel mixtures. Transport equations for the first and second moment of a continuous distribution function describing mixture composition are derived and solved numerically. The bubble contains a multi-species vapour-fuel/air mixture surrounded by a liquid fuel mixture with dissolved air. Assuming homogeneous pressure within the bubble, the velocity field, species concentration, and temperature are spatially resolved within and outside the bubble. First principles modelling with heat and mass transfer and phase transition are considered. Property regressions of n-paraffins are used, and the continuous distribution function is fitted to real fuel distillation curve. The continuous model is verified by a discrete mixture approach with successively increasing number of species. A comparative analysis between real Diesel and pure n-Dodecane reveals appreciable differences in bubble growth in superheated liquid, highlighting the limitations of single-species surrogates in cavitating flow simulations.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123433"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185447","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":"Synergistic interaction between ruthenium clusters and a 3D coral-like network of self-assembled Mo-Ni3S2 nanosheets for efficient HER electrocatalysis","authors":"Wei Yuan,&nbsp;Ke Liu,&nbsp;Yulong Yao,&nbsp;Zhenyu Wan,&nbsp;Chunfang Deng,&nbsp;Hao Xu,&nbsp;Meisong Xu,&nbsp;Wanliang Yang","doi":"10.1016/j.ces.2026.123509","DOIUrl":"10.1016/j.ces.2026.123509","url":null,"abstract":"<div><div>Hydrogen evolution in alkaline media is fundamentally limited by sluggish water dissociation and suboptimal intermediate adsorption on transition-metal sulfides. Addressing these challenges, we report a robust electrocatalyst composed of ruthenium clusters anchored onto a three-dimensional coral-like architecture of self-assembled Mo-doped Ni₃S₂ nanosheets grown on nickel foam (Ru/Mo-Ni₃S₂/NF). Molybdenum incorporation triggers a lattice-induced morphological reconstruction that transforms conventional Ni₃S₂ nanosheets into an interconnected 3D network with markedly expanded accessible surface area, accelerated electrolyte permeation, and facilitated gas release. Subsequent electrodeposition of ultrasmall Ru clusters establishes strong interfacial electronic coupling with the Mo-Ni₃S₂ matrix, optimizing hydrogen adsorption free energy and lowering the kinetic barrier for water dissociation. Benefiting from this synergistic structural and electronic modulation, Ru/Mo-Ni₃S₂/NF delivers an ultralow overpotential of 18 mV at 10 mA cm⁻², a small Tafel slope of 39.6 mV dec⁻¹, and exceptional durability over 100 h continuous operation under alkaline conditions. Comprehensive physicochemical characterization confirms preserved structural integrity and stable Ru/Mo-Ni₃S₂ interfacial bonding throughout long-term cycling. This work establishes a template-free, scalable strategy for engineering high-performance hybrid sulfide electrocatalysts and offers mechanistic insights into multicomponent interfacial modulation for alkaline hydrogen production.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123509"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146110807","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":"Rate-based modeling and optimization of selective H2S removal from natural gas using hydrophobic protic ionic liquid","authors":"Qing Zhao ,&nbsp;Zixuan Xu ,&nbsp;Huiqin Xu ,&nbsp;Keyi Huang ,&nbsp;Chengqi Zhao ,&nbsp;Xiaomin Zhang ,&nbsp;Youting Wu","doi":"10.1016/j.ces.2026.123494","DOIUrl":"10.1016/j.ces.2026.123494","url":null,"abstract":"<div><div>The efficient separation of H₂S and CO₂ is critical for natural gas purification and sulfur resource recovery. In this work, a novel and rigorous rate-based chemical absorption model was developed to describe the selective removal of H₂S from natural gas using hydrophobic protic ionic liquids. The model incorporates factors such as gas–liquid interactions, solubility, mass transfer, and reaction kinetics, enabling it to capture the dynamic behavior of the chemical absorption process under non-equilibrium conditions, thereby accurately predicting gas absorption performance and separation efficiency under different operating conditions. The results indicate that the proposed processes exhibit excellent H₂S/CO₂ separation selectivity and low energy demand. The process-based separation selectivity index increases significantly from 3.5 to 49.2 under low-pressure conditions (0.3 MPa) and from 2.2 to 10.9 under high-pressure conditions (6 MPa). Although the absorbent flow rate and electricity consumption increased, the amount of regeneration steam required for the proposed process was significantly reduced. As a result, the total operating cost was reduced by 39.6 % at 0.3 MPa and by 15.8 % at 6 MPa, compared to the commercial aqueous MDEA desulfurization process.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123494"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146098253","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 analysis of gas–liquid countercurrent flow in a pressure-swing CO2 desorber operated at reduced pressure","authors":"Yasuhiro Saito ,&nbsp;Gentaro Tashiro ,&nbsp;Chairunnisa ,&nbsp;Takahiko Miyazaki ,&nbsp;Yusuke Uehara ,&nbsp;Hiroshi Machida ,&nbsp;Koyo Norinaga","doi":"10.1016/j.ces.2026.123395","DOIUrl":"10.1016/j.ces.2026.123395","url":null,"abstract":"<div><div>Understanding fluid behavior in packed columns is essential for improving the efficiency of CO₂ capture processes. This study presents three-dimensional numerical simulations of gas–liquid countercurrent flow in a random packed bed of a desorber operated under reduced pressure in a pressure-swing mode. The applicability of existing correlations for liquid holdup, originally developed for absorbers, was evaluated under desorber conditions. A realistic random packing structure was numerically reconstructed, and variations in liquid viscosity and surface tension along the bed height were incorporated to represent CO₂ release during desorption. The results showed that liquid holdup increased with the progress of CO₂ desorption, while both liquid flux and the number of liquid nozzles had a strong influence on the gas–liquid interfacial area and liquid distribution. Numerical predictions of liquid holdup showed reasonable consistency with existing correlations, providing a comparative basis for discussing liquid distribution under desorber conditions. Overall, this study provides a quantitative framework for analyzing liquid flow behavior with property variations in random packed beds, contributing to the improved design and operation of CO₂ capture units.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123395"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146043133","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 calculation model for combustion heat transfer of randomly dispersed metal dust clouds in three-dimensional space: A case study of magnesium dust cloud combustion","authors":"Zhong-Hua Wang ,&nbsp;Yang-Fan Cheng ,&nbsp;Rong Liu ,&nbsp;Toshio Mogi","doi":"10.1016/j.ces.2026.123390","DOIUrl":"10.1016/j.ces.2026.123390","url":null,"abstract":"<div><div>This study presents a numerical simulation method for the combustion of randomly dispersed metal dust cloud in three-dimensional space based on the rule of particle heat transfer. Dust flame is propagated by heat conduction, heat radiation and heat from burning particles to unburned particles. This model could characterize the temperature distribution of unburned particles in the preheating zone of the flame front, through which would study the combustion process of particles in the preheating state and the propagation characteristics of the preheating front surface, providing a reference for understanding the flame propagation mechanism of metal dust. Taking the numerical simulation of magnesium dust cloud combustion as an example, combining with open space dust explosion experiments, a comparative study is conducted on the flame characteristics of randomly dispersed magnesium dust clouds in the three-dimensional space. Both in the experiment and numerical simulation, the propagation velocity of the flame front showed a trend of local pulsation and overall increase, which is caused by the feedback mechanism between the heat transfer energy balance and the propagation velocity of the particles in flame front. The average temperature of magnesium dust cloud after ignition is about 2200–2400 K, and reaches 3200–3300 K after the flame propagated stably. The error of numerical simulation results with the experimental data is about 5 %. The proportion of preheating particles in the control volume would determine the propagation velocity of the flame front in the subsequent time. When the proportion of preheating magnesium particles reaches the peak value, the flame propagation velocity obtains the maximum value in the subsequent time. For magnesium particles with the same particle size, the propagation velocity of dust flame front and preheating front increased with magnesium dust concentration, and the average dust flame temperature in a higher dust concentration is much higher. When the magnesium dust concentration is fixed, the flame propagation speed of dust with smaller particle size is faster, and the average temperature in the stable flame propagation stage is higher.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123390"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034154","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":"Analytical and numerical aspects of dynamic industrial chemical process analysis in fixed bed reactors","authors":"Bojan Grenko ,&nbsp;Wiebren de Jong ,&nbsp;Robert van de Ketterij ,&nbsp;Lindert van Biert","doi":"10.1016/j.ces.2026.123421","DOIUrl":"10.1016/j.ces.2026.123421","url":null,"abstract":"<div><div>Recent research in chemical plant operation shows increasing interest in dynamic process operation as part of designed operating strategy for reasons such as increased dependency on renewable energy, and process intensification. Conventional analyses of fixed bed reactors are developed for steady state optimization and may not be adequate for dynamic operation. In fact, the important metrics and targets in dynamic process design are not entirely clear. The first objective of this article is to provide a state-of-the-art survey categorize types of dynamic operation, and rank the available common modelling and analytical tools suitable for quantification of dynamic process variables. The article then examines a case study of 1D and 2D model differences in a methanol steam reforming reactor. The case study shows model prediction differences of up to 15% for conversion, and up to 50% for CO concentration at the outlet during extreme load changes. The study concludes that the complexity of analytical and numerical techniques for dynamic processes is notably higher compared to steady state analyses, but appropriate tools and procedures are currently lacking.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123421"},"PeriodicalIF":4.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075561","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}