Chemical Engineering Science最新文献

Discharge of packed particles through side orifice driven by gas pressure above 在上方气体压力的驱动下，堆积颗粒通过侧孔排出

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-10 DOI: 10.1016/j.ces.2026.123563

Donghui Liu, Yongdou Wang, Quanhong Zhu

{"title":"Discharge of packed particles through side orifice driven by gas pressure above","authors":"Donghui Liu, Yongdou Wang, Quanhong Zhu","doi":"10.1016/j.ces.2026.123563","DOIUrl":"10.1016/j.ces.2026.123563","url":null,"abstract":"<div><div>This work aimed to explore the pressure-driven discharging behavior of packed particles through the side orifice. The gas pressure (<em>P</em>) above inventory surface in the hopper was raised by introducing air at a constant rate. A column was assigned above to continuously replenish the discharged particles so that the inventory level in the hopper, <em>P</em>, and <em>q</em><sub>p</sub> (mass discharge rate) could maintain for a long time. Eventually, the influence of <em>P</em> on <em>q</em><sub>p</sub> could be rigorously explored and analyzed. <em>q</em><sub>p</sub> was measured to increase with increasing <em>P</em> or <em>d</em><sub>o</sub> (orifice diameter), both being concave functions. When the distance from the orifice center toward inventory surface in the hopper was fixed, <em>q</em><sub>p</sub> could be well correlated to <em>Q</em><sub>leak</sub> (gas leakage through the orifice) in quadratic form. Thus, the aforementioned increase of <em>q</em><sub>p</sub> with <em>P</em> or <em>d</em><sub>o</sub> could be ascribed to that <em>Q</em><sub>leak</sub> was raised and the particle discharge driven by the gas pressure above differed significantly from the pneumatic conveying. The Beverloo model was proved to be adequate for correlating <em>q</em><sub>p</sub> and <em>d</em><sub>o</sub> at all levels of <em>P</em> (<1.5 kPa). <em>C</em> embedded therein was fitted to be ∼ 0.007 (independent of <em>P</em>). The huge difference from that (∼0.20) drawn for the gravity-driven particle discharge resulted probably from distinct mechanisms for the arch above the orifice to decompose. <em>k</em> decreased from –49 to –159 with <em>P</em><sub>d</sub> increasing from 0.3 kPa to 1.5 kPa, agreeing with the experimental observation that the actual cross-section for the particle discharge was gradually enlarged.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123563"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172413","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 Semi-Resolved LBM-DEM Coupling Approach: Methodology, Modeling, and Validation 半分辨LBM-DEM耦合方法：方法论、建模和验证

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-10 DOI: 10.1016/j.ces.2026.123562

Yin Zhu, Liming Che, Haiqiang Lin, Bin Wei, Hua Zhou

{"title":"A Semi-Resolved LBM-DEM Coupling Approach: Methodology, Modeling, and Validation","authors":"Yin Zhu, Liming Che, Haiqiang Lin, Bin Wei, Hua Zhou","doi":"10.1016/j.ces.2026.123562","DOIUrl":"10.1016/j.ces.2026.123562","url":null,"abstract":"<div><div>A semi-resolved Lattice Boltzmann Method − Discrete Element Method (LBM-DEM) coupling approach is proposed to overcome the unphysical velocity oscillations in the transitional regime, where the particle-to-grid size ratio approaches unity. Kernel function approximation is employed to smooth the particle-to-grid mapping, while various drag force models are adopted to describe the particle–fluid interactions. Correspondingly, the governing equations of the modified Immersed Moving Boundary-LBM (IMB-LBM) are adapted to accurately describe the fluid–solid coupling effects. The proposed method was systematically validated through a series of benchmark simulations, including sedimentation of a nylon ball and a steel ball, a fluidized bed, and a spouted bed. Results demonstrate that the proposed semi-resolved framework effectively bridges resolved and unresolved LBM-DEM regimes. Parameter analysis identifies the Energy Minimization Multi-Scale (EMMS) model as the most suitable drag correlation for fluidized beds. Furthermore, background expansion factors of 3–4 optimally balance computational accuracy and efficiency. This work extends the applicability of the LBM-DEM method, providing a robust and unified framework for modeling particle–fluid systems.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123562"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146146181","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

Experimental study on intermittent nitrogen injection to eliminate hydrate blockage 间歇式注氮消除水合物堵塞的实验研究

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-10 DOI: 10.1016/j.ces.2026.123587

Yiwei Wu, Xiaohui Wang, Zhenbin Xu, Liyong Bao, Jiaxuan Du, Zehao Liu, Hongyi Yu, Changyu Sun, Guangjin Chen

{"title":"Experimental study on intermittent nitrogen injection to eliminate hydrate blockage","authors":"Yiwei Wu, Xiaohui Wang, Zhenbin Xu, Liyong Bao, Jiaxuan Du, Zehao Liu, Hongyi Yu, Changyu Sun, Guangjin Chen","doi":"10.1016/j.ces.2026.123587","DOIUrl":"10.1016/j.ces.2026.123587","url":null,"abstract":"<div><div>Hydrate blockage is a major challenge to the safe and efficient transportation of oil and gas in the pipelines, and preparing hydrate blockage samples in limited-size experimental equipment is a key research difficulty. To address this issue, this study developed a high-pressure filtration method for producing methane hydrate blockage samples. By discharging unreacted gas–liquid and compressing hydrate particles into chunks under constant pressure yields hydrate blockage samples, enabling laboratory simulation of hydrate blockage removal performance. Nitrogen injection experiments were conducted to examine the effect of injection pressure, injection volume of nitrogen, hydrate blockage temperature, and hydrate decomposition water on the decomposition quantity of hydrate blockage. The experimental results show that when the initial injection volume of N<sub>2</sub> maintain constant, for every 1 MPa increase in nitrogen injection pressure, the amount of methane released from hydrate would decrease by 3.93 × 10<sup>-5</sup> mol/cm<sup>3</sup>. When the injection pressure of N<sub>2</sub> was maintained around 4.20 MPa, for every 1 cm<sup>3</sup> increase in nitrogen injection volume, 0.0011 mol of methane will decompose from the hydrate phase. When the ambient temperature increases from 274.15 to 277.05 K, the amount of methane decomposed from hydrate blockage induced by per unit volume of N<sub>2</sub> rises to 0.00206 mol/cm<sup>3</sup>. The accumulation of hydrate decomposed water would increase mass transfer resistance for methane migration, significantly lowering hydrate decomposition efficiency. When hydrate was fully submerged into the water phase, the dissociation rate of gas hydrate approached to zero, and the hydrate decomposition was completely inhibited.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123587"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146153198","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

Novel bifunctional collector for efficient separation of low-grade ilmenite: selectivity enhancement and mechanistic elucidation 高效分离低品位钛铁矿的新型双功能捕收剂：选择性增强及机理解析

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-01-24 DOI: 10.1016/j.ces.2026.123438

Yamin Kang , Yijun Cao , Yide Xu , Zunmei Chen , Peng Li , Fanfan Zhang , Baoyin Zhao , Daoguang Teng , Guosheng Li , Guixia Fan

{"title":"Novel bifunctional collector for efficient separation of low-grade ilmenite: selectivity enhancement and mechanistic elucidation","authors":"Yamin Kang , Yijun Cao , Yide Xu , Zunmei Chen , Peng Li , Fanfan Zhang , Baoyin Zhao , Daoguang Teng , Guosheng Li , Guixia Fan","doi":"10.1016/j.ces.2026.123438","DOIUrl":"10.1016/j.ces.2026.123438","url":null,"abstract":"<div><div>Conventional collectors exhibited poor selectivity and difficulty in separating low-grade ilmenite. To enhance the selectivity performance of the collector, a novel bifunctional collector, 2-nonylglutar hydroxamic acid (NGHA), was designed and synthesized for separating ilmenite and forsterite. For low-grade ilmenite ore, under a low NGHA dosage of 1500 g/t and a short flotation process comprising one rougher and one cleaner stage, the flotation concentrate achieved a TiO<sub>2</sub> grade of 48.83% and a recovery of 58.74%. The use of NGHA resulted in an increase in the concentrate TiO<sub>2</sub> grade of more than 38%. Mechanistic studies revealed the structural flexibility of NGHA and its selective adsorption process on ilmenite surfaces: the oxygen atom spacing in NGHA can be dynamically adjusted through the two hydroxamic groups and precisely matched with Ti/Fe sites via bidentate chelation adsorption to form diverse bicyclic ring adsorption configurations. Electron donation from the p-orbitals of oxygen atoms in NGHA to the empty d-orbitals of Ti/Fe atoms facilitated the formation of O–Fe and O–Ti bonds. In contrast, its interaction with forsterite was dominated by electrostatic forces, exhibiting weak affinity toward Mg sites. These adsorption configurations rendered NGHA easier to selectively adsorb on the ilmenite surface, making the ilmenite surface more hydrophobic than the forsterite surface. Moreover, the flotation of actual ilmenite ore using the NGHA collector yields substantial economic benefits, thereby demonstrating significant potential for industrial application. In summary, the feasibility of using bifunctional collectors to match the ilmenite active sites to improve its flotation performance has also been verified.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123438"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146044726","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

Dual-network microgels system with thermal crosslinking behavior for high-temperature steam channeling control in heavy oil reservoirs 具有热交联特性的双网络微凝胶体系用于稠油油藏高温蒸汽窜流控制

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-11 DOI: 10.1016/j.ces.2026.123570

Jianing Yu , Xu Li , Haifeng He , Zhimin Peng , Ansheng Chen , Jinglun Qian , Liming Zheng , Jingyang Pu

{"title":"Dual-network microgels system with thermal crosslinking behavior for high-temperature steam channeling control in heavy oil reservoirs","authors":"Jianing Yu , Xu Li , Haifeng He , Zhimin Peng , Ansheng Chen , Jinglun Qian , Liming Zheng , Jingyang Pu","doi":"10.1016/j.ces.2026.123570","DOIUrl":"10.1016/j.ces.2026.123570","url":null,"abstract":"<div><div>Heavy oil development faces challenges due to high viscosity and steam channeling during thermal recovery. Conventional plugging agents like foams and gels often suffer from thermal instability and low injectivity. This study developed a thermally crosslinkable dual-network microgel system (3AC-PL) for steam channeling control. The system consists of polymer microgels-synthesized from acrylamide (AM), 2-acrylamido-2-methylpropanesulfonic acid (AMPS), α-olefin sulfonate (AOS), and carboxymethyl cellulose (CMC)-and crosslinkers including polyethyleneimine (PEI) and L-lysine hydrochloride (Lys-HCl). Characterized by FTIR, SEM, TG-DSC, and rheology, 3AC-PL demonstrated controlled swelling, excellent thermal/salt resistance, and strong viscoelasticity between 130–160°C. Microfluidic experiments confirmed that the microgel effectively blocked high-permeability channels, diverted steam into low-permeability zones, and increased oil recovery from 63.53 % to 95.20 %. Molecular dynamics simulations further revealed sequential crosslinking mechanisms and the role of hydrogen bonding in network stability. This work presents a promising dual-network microgel system that integrates molecular-level understanding with practical performance, offering an effective solution for managing steam channeling in high-temperature heavy oil reservoirs.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123570"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146160772","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

Tracing Structural Evolution of Maillard-Derived Carbon Skeletons for Advanced Zinc-Ion Hybrid Supercapacitors 先进锌离子混合超级电容器maillard衍生碳骨架的结构演化

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-11 DOI: 10.1016/j.ces.2026.123588

Qian Shen, Gong Chen, Qihui Zhao, Junyuan Yang, Xinru Men, Li Guo, Yunhe Zhao

{"title":"Tracing Structural Evolution of Maillard-Derived Carbon Skeletons for Advanced Zinc-Ion Hybrid Supercapacitors","authors":"Qian Shen, Gong Chen, Qihui Zhao, Junyuan Yang, Xinru Men, Li Guo, Yunhe Zhao","doi":"10.1016/j.ces.2026.123588","DOIUrl":"10.1016/j.ces.2026.123588","url":null,"abstract":"<div><div>Biomass-derived carbon materials are promising for energy storage due to their sustainability and low cost, but often suffer from limited surface area, poor porosity, and insufficient active sites. To address these issues, nitrogen-doped carbon (BC-GA) with a groove-nested porous structure was synthesized <em>via</em> Maillard reaction between glucose and glycine at 550 °C, followed by KOH etching and calcination. This process enabled uniform nitrogen doping and surface modification, while creating a hierarchical pore structure tailored to match the size of solvated Zn<sup>2+</sup> ions (0.86 nm). When applied in symmetric supercapacitors (BC-GA//BC-GA), the material exhibited a synergistic dual–mechanism storage behavior, delivering a specific capacitance of 103.1F g<sup>−1</sup> at 2 A g<sup>−1</sup> and retaining 65% at 16 A g<sup>−1</sup>. In zinc-ion hybrid supercapacitors (BC-GA//ZnSO<sub>4</sub>(aq)//Zn), it achieved a high energy density of 165 Wh kg<sup>−1</sup> and a power density of 400 W kg<sup>−1</sup>, simultaneously demonstrating practical ability to power an electronic watch. This work offers a new strategy for enhancing biomass carbon through reaction and etching control.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123588"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146160775","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

Theoretical modelling and kinetic analysis on microwave accelerated crystallization of ZSM-5 ZSM-5微波加速结晶理论建模及动力学分析

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-01 DOI: 10.1016/j.ces.2026.123484

Yan Zhang , Zhenyu Zhao , Yushan Guo , Jing Shi , Kaixu Shen , Hong Li , Jiawei Teng , Xin Gao

{"title":"Theoretical modelling and kinetic analysis on microwave accelerated crystallization of ZSM-5","authors":"Yan Zhang , Zhenyu Zhao , Yushan Guo , Jing Shi , Kaixu Shen , Hong Li , Jiawei Teng , Xin Gao","doi":"10.1016/j.ces.2026.123484","DOIUrl":"10.1016/j.ces.2026.123484","url":null,"abstract":"<div><div>Microwave technology can accelerate zeolite crystallization, thereby reducing synthesis time and energy consumption. However, there is little quantitative information on the underlying micro-mechanisms of the acceleration effect, thus hindering the rational design of microwave-assisted ZSM-5 synthesis processes. Therefore, this study elucidated the mechanism of microwave-accelerated ZSM-5 crystallization by developing a real-time Raman-based monitoring method for temperature-dependent kinetic analysis. ZSM-5 samples prepared via conventional hydrothermal method and microwave heating were compared, with the crystallization process divided into nucleation and crystal-growth stages for kinetic analysis. Combined with dielectric spectroscopy characterization, the regulation of microwave-induced acceleration was revealed, followed by the establishment and isothermal experimental validation of a theoretical model to describe microwave-selective heating effects. The results show that to achieve the target crystallinity of 95%, the conventional heating method requires 110 min, while microwave heating shortens this time to 40 min. Microwave acceleration primarily enhances the pre-exponential factor of the crystallization process, which can be attributed to the selective promotion of molecular kinetic energy in ionic precursors, highlighting the effects of ionic concentration and microwave field intensity. A 1.5-fold increase in ionic content enhances ionic migration by 28.6%, shortening nucleation time from 25 min to 14 min. Furthermore, increasing the microwave electric field from 0.34 V/m to 0.60 V/m raises the nucleation rate from 0.033 min<sup>−1</sup> to 0.071 min<sup>−1</sup>. The mechanistic insights into microwave-accelerated ZSM-5 crystallization, along with the developed kinetic monitoring method and quantitative model, provide theoretical support for the development of large-scale microwave-assisted zeolite synthesis processes.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123484"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146098317","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 innovative dual-phase platform for biohydrogen production: Chlorella-based nutrient removal and E. aerogenes fermentation with PEMFC power generation evaluation 一种创新的双相生物制氢平台：基于小球藻的营养物去除和产气大肠杆菌发酵与PEMFC发电的评估

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-03 DOI: 10.1016/j.ces.2026.123491

Ashwin Jacob , Abed Alaswad , B. Ashok , V. Praveen , L. Jino

{"title":"An innovative dual-phase platform for biohydrogen production: Chlorella-based nutrient removal and E. aerogenes fermentation with PEMFC power generation evaluation","authors":"Ashwin Jacob , Abed Alaswad , B. Ashok , V. Praveen , L. Jino","doi":"10.1016/j.ces.2026.123491","DOIUrl":"10.1016/j.ces.2026.123491","url":null,"abstract":"<div><div>This study pioneers the utilization of bakery wastewater (BW) as a cost-effective and sustainable growth medium for Chlorella pyrenoidosa, integrating bioremediation and renewable energy generation through biohydrogen production. Furthermore, the quality of the produced hydrogen is analysed in a proton exchange membrane fuel cell (PEMFC) stack in its raw and purified form. By adopting a dual-phase cultivation approach with native bacteria and C. pyrenoidosa, the process achieved complete BW treatment without dilution or sterilization, delivering nutrient removal efficiencies of 79% for chemical oxygen demand (COD), 94% for nitrogen (TNi), and 80.4% for phosphorus (TPo). Remarkably, the biomass demonstrated a high carbohydrate content (49%) with a productivity rate of 305.8 mg/L/d, underscoring its potential for biohydrogen generation. Subsequent dark fermentation using E. aerogenes and a probe-based pH stabilization protocol at a vol. of 363 mL of hydrogen, achieving a production rate of 59.72 mL/L/h and a yield of 1.5 mol/mol reducing sugars, outperforming established benchmarks. The hydrogen generated was utilized in a PEMFC to assess performance and durability using raw BW-derived hydrogen (BW H<sub>2</sub>) and purified BW-derived hydrogen (PBW H<sub>2</sub>). After 200 cycles, the PEMFC exhibited a performance reduction of 1.3 A/cm<sup>2</sup> with PBW H<sub>2</sub>, while significant degradation was observed with BW H<sub>2</sub> (1.15 A/cm<sup>2</sup> to 0.3 A/cm<sup>2</sup>), primarily due to impurities impacting the membrane and electrode’s active area. This study’s novelty lies in developing an innovative dual-phase cultivation strategy, integrating indigenous wastewater bacteria to enhance nutrient removal and biomass production, offering a novel approach for treating bakery wastewater.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123491"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116070","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

On the H-atom abstractions from small fatty acid methyl esters by nitric oxide: An ab initio theoretical kinetic study 一氧化氮对小脂肪酸甲酯中h原子的萃取：从头算理论动力学研究

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-04 DOI: 10.1016/j.ces.2026.123528

Ruirui Kong , Zhiheng Zhu , Ning La , Fashe Li , Hua Wang , Yaozong Duan

{"title":"On the H-atom abstractions from small fatty acid methyl esters by nitric oxide: An ab initio theoretical kinetic study","authors":"Ruirui Kong , Zhiheng Zhu , Ning La , Fashe Li , Hua Wang , Yaozong Duan","doi":"10.1016/j.ces.2026.123528","DOIUrl":"10.1016/j.ces.2026.123528","url":null,"abstract":"<div><div>Small fatty acid methyl esters were selected as simplified surrogate fuels for biodiesel, and high-level quantum chemical calculations were conducted to study the H-abstraction reactions with nitric oxide (NO). The effects of carbon chain length and C=C bond were systematically investigated. The geometry optimization, frequency analysis and 1-dimensional hindered scan of stationary points were performed at the M06-2X/6–311++G(d,p) level of theory, and the single point energies were calculated using CCSD(T)/cc-pVXZ (X = D, T) and MP2/cc-pVYZ (Y = D, T and Q), which were extrapolated to the complete basis set. Rate coefficients were computed in the temperature range of 298 ∼ 2000 K using conventional transition state theory (TST). For the saturated fatty acid methyl esters, the barrier heights follow the order of primary carbon > secondary carbon > tertiary carbon, and the rate coefficients generally increase as the carbon chain length increases. For the unsaturated fatty acid methyl esters, H-abstraction reaction from the allylic carbon site shows the lowest barrier heights. Compared to the saturated counterparts, the barrier heights for abstracting from α<em><sub>p</sub></em> carbon sites are almost comparable (MPa) or much smaller (<em>n</em>-MB), and the rate coefficients from α<em><sub>p</sub></em> carbon site of M2B are consistently higher than those of <em>n</em>-MB. This is deduced the presence of the C=C bond significantly affects the barrier height of the H-abstraction reactions, and thereby influences the relative reactivity of carbon sites. This study helps to gain a deeper understanding of the interaction mechanism between fatty acid methyl esters and NO, and provides theoretical guidance for combustion kinetics models related to fatty acid methyl esters.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123528"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116037","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

Role of non-newtonian rheology on gas-liquid mass transfer and bubble dynamics in T-junction microchannels 非牛顿流变性对t结微通道气液传质和气泡动力学的影响

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2026-05-15 Epub Date: 2026-02-06 DOI: 10.1016/j.ces.2026.123525

Xingrui Zhou, Lian Duan, Jingru Sun, Dongjie Liu, Wenjun Yuan, Fei Chen

{"title":"Role of non-newtonian rheology on gas-liquid mass transfer and bubble dynamics in T-junction microchannels","authors":"Xingrui Zhou, Lian Duan, Jingru Sun, Dongjie Liu, Wenjun Yuan, Fei Chen","doi":"10.1016/j.ces.2026.123525","DOIUrl":"10.1016/j.ces.2026.123525","url":null,"abstract":"<div><div>Although gas–liquid mass transfer in microchannels has attracted increasing research interest, a comprehensive understanding of how rheological properties influence mass transfer is still lacking. In this study, three-dimensional numerical simulations are performed to investigate oxygen absorption into shear-thinning fluids within a T-junction microchannel. The multiphase mass transfer model employs the Volume-of-Fluid method coupled with a Compressive Continuous Species Transfer formulation, and the rheology behavior is described by the Cross model. The results show that rheological parameters significantly govern various bubble morphologies and hydrodynamics. Specifically, increasing the zero-shear viscosity promotes earlier breakup, whereas increasing the time constant delays breakup. The volumetric mass transfer coefficient <em>k<sub>L</sub>a</em> is modulated by a factor of 3 across the investigated range of rheological parameters. An enhancement of mass transfer is revealed under higher time constant. This is attributed to the intensified interfacial renewal during the bubble formation stage, which compensates for the reduced transport efficiency in the downstream region caused by longer liquid segments and lower bubble velocities. Furthermore, the contribution of mass transfer flux from the bubble formation region decreases with increasing <em>η</em><sub>0</sub> and increases with increasing <em>λ</em>, thereby leading to the dominance of mass transfer in the formation region over a relatively short channel length. Finally, a dimensionless predictive model for <em>k<sub>L</sub>a</em> with a deviation within 20% is established, which captures the effects of flow inertia and rheological properties. These findings provide theoretical guidance for the design and optimization of non-Newtonian microfluidic systems.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"326 ","pages":"Article 123525"},"PeriodicalIF":4.3,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146121903","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