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 Q2 ENGINEERING, CHEMICAL

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

This work aimed to explore the pressure-driven discharging behavior of packed particles through the side orifice. The gas pressure (P) 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, P, and q_p (mass discharge rate) could maintain for a long time. Eventually, the influence of P on q_p could be rigorously explored and analyzed. q_p was measured to increase with increasing P or d_o (orifice diameter), both being concave functions. When the distance from the orifice center toward inventory surface in the hopper was fixed, q_p could be well correlated to Q_leak (gas leakage through the orifice) in quadratic form. Thus, the aforementioned increase of q_p with P or d_o could be ascribed to that Q_leak 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 q_p and d_o at all levels of P (<1.5 kPa). C embedded therein was fitted to be ∼ 0.007 (independent of P). 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. k decreased from –49 to –159 with P_d 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.

本工作旨在探讨压力驱动下填充颗粒通过侧孔的放电行为。通过以恒定速率引入空气，提高料斗中库存面以上的气体压力(P)。在上面设置了一个柱子，不断补充排出的颗粒，使料斗中的库存水平P和qp（质量排出率）保持较长时间。最终，P对qp的影响可以进行严格的探索和分析。qp随P或do（孔口直径）的增大而增大，两者均为凹函数。当孔口中心到料斗内库存面距离一定时，qp与Qleak（通过孔口的气体泄漏量）可以很好地呈二次型相关。因此，上述qp随P或do的增加可归因于Qleak升高，且上述气体压力驱动的颗粒排出量与气力输送明显不同。Beverloo模型被证明可以很好地将所有P水平（<1.5 kPa）下的qp和do相关联。其中的C值拟合为~ 0.007（与P无关）。与重力驱动颗粒放电的巨大差异（~ 0.20）可能是由于孔口上方拱的分解机制不同。k从-49减小到-159，Pd从0.3 kPa增大到1.5 kPa，与实验观察一致，颗粒放电实际截面逐渐增大。

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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 Q2 ENGINEERING, CHEMICAL

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

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.

提出了一种半分辨晶格玻尔兹曼方法-离散元方法（LBM-DEM）耦合方法，以克服过渡区中粒子与网格尺寸比接近统一的非物理速度振荡。采用核函数近似平滑粒子到网格的映射，采用各种阻力模型来描述粒子与流体的相互作用。相应的，采用了改进的浸入式移动边界- lbm （IMB-LBM）控制方程来准确地描述流固耦合效应。通过一系列的基准模拟，包括尼龙球和钢球的沉降，流化床和喷淋床，系统地验证了所提出的方法。结果表明，所提出的半解析框架有效地连接了解析和未解析的LBM-DEM机制。参数分析表明，能量最小化多尺度（EMMS）模型是最适合流化床的阻力关联模型。背景展开因子为3-4，可达到计算精度和效率的最佳平衡。这项工作扩展了LBM-DEM方法的适用性，为颗粒-流体系统建模提供了一个鲁棒和统一的框架。

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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 Q2 ENGINEERING, CHEMICAL

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

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 N₂ maintain constant, for every 1 MPa increase in nitrogen injection pressure, the amount of methane released from hydrate would decrease by 3.93 × 10^-5 mol/cm³. When the injection pressure of N₂ was maintained around 4.20 MPa, for every 1 cm³ 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 N₂ rises to 0.00206 mol/cm³. 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.

水合物堵塞是油气管道安全高效输送面临的重大挑战，在有限尺寸的实验设备上制备水合物堵塞样品是一个关键的研究难点。为了解决这一问题，本研究开发了一种高压过滤方法来生产甲烷水合物堵塞样品。通过排出未反应的气液，在恒压下将水合物颗粒压缩成块状，得到水合物堵塞样品，实现水合物堵塞去除性能的实验室模拟。通过注氮实验，考察注氮压力、注氮量、水合物堵塞温度、水合物分解水量对水合物堵塞分解量的影响。实验结果表明，在N2初始注入量一定的情况下，注氮压力每增加1 MPa，水合物甲烷释放量减少3.93 × 10-5 mol/cm3。当氮气注入压力保持在4.20 MPa左右时，氮气注入体积每增加1 cm3，甲烷水合物相分解量为0.0011 mol。当环境温度从274.15 K增加到277.05 K时，单位体积N2诱导水合物堵塞分解甲烷的量增加到0.00206 mol/cm3。水合物分解水的积累会增加甲烷迁移传质阻力，显著降低水合物分解效率。当水合物完全浸入水相时，天然气水合物的解离速率趋近于零，水合物的分解被完全抑制。

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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 Q2 ENGINEERING, CHEMICAL

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

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 TiO₂ grade of 48.83% and a recovery of 58.74%. The use of NGHA resulted in an increase in the concentrate TiO₂ 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.

传统捕收剂对低品位钛铁矿的选择性差，难以分离。为提高捕收剂的选择性，设计并合成了一种新型双功能捕收剂- 2-壬基戊二羟肟酸（NGHA），用于钛铁矿和橄榄石的分离。对于低品位钛铁矿，在低nga用量为1500 g/t的条件下，采用1粗1精短浮选工艺，浮选精矿TiO2品位为48.83%，回收率为58.74%。NGHA的使用使TiO2精矿品位提高了38%以上。机理研究揭示了NGHA的结构灵活性及其在钛铁矿表面的选择性吸附过程：NGHA中的氧原子间距可以通过两个羟基动态调节，并通过双齿螯合吸附与Ti/Fe位点精确匹配，形成多样的双环吸附构型。NGHA中氧原子的p轨道给电子到Ti/Fe原子的空d轨道，促进了O-Fe和O-Ti键的形成。相比之下，它与橄榄石的相互作用以静电力为主，对Mg位点的亲和力较弱。这些吸附构型使得NGHA更容易选择性吸附在钛铁矿表面，使得钛铁矿表面比刚石表面更疏水。此外，使用NGHA捕收剂浮选实际钛铁矿具有可观的经济效益，从而显示出巨大的工业应用潜力。综上所述，验证了双功能捕收剂与钛铁矿活性位点匹配提高其浮选性能的可行性。

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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 Q2 ENGINEERING, CHEMICAL

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

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.

稠油开发面临着热采过程中高粘度和蒸汽窜流的挑战。泡沫和凝胶等传统堵漏剂通常存在热不稳定性和低注入性的问题。本研究开发了一种热交联双网络微凝胶系统（3AC-PL），用于蒸汽窜流控制。该体系由丙烯酰胺（AM）、2-丙烯酰胺-2-甲基丙磺酸（AMPS）、α-烯烃磺酸盐（AOS）和羧甲基纤维素（CMC）合成的聚合物微凝胶和聚乙烯亚胺（PEI）和l -赖氨酸盐酸盐（Lys-HCl）等交联剂组成。通过FTIR， SEM， TG-DSC和流变学表征，3AC-PL在130-160°C之间具有控制膨胀，优异的耐热/耐盐性和强粘弹性。微流控实验证实，微凝胶有效封堵高渗透通道，将蒸汽分流至低渗透层，将采收率从63.53%提高到95.20%。分子动力学模拟进一步揭示了顺序交联机制和氢键在网络稳定性中的作用。这项工作提出了一种有前途的双网络微凝胶体系，它将分子水平的理解与实际性能相结合，为高温稠油油藏的蒸汽窜流管理提供了有效的解决方案。

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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 Q2 ENGINEERING, CHEMICAL

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

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 via 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 Zn²⁺ 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⁻¹ at 2 A g⁻¹ and retaining 65% at 16 A g⁻¹. In zinc-ion hybrid supercapacitors (BC-GA//ZnSO₄(aq)//Zn), it achieved a high energy density of 165 Wh kg⁻¹ and a power density of 400 W kg⁻¹, simultaneously demonstrating practical ability to power an electronic watch. This work offers a new strategy for enhancing biomass carbon through reaction and etching control.

由于其可持续性和低成本，生物质衍生的碳材料在储能方面很有前景，但通常存在表面积有限、孔隙度差和活性位点不足的问题。为了解决这些问题，通过葡萄糖和甘氨酸在550℃的美拉德反应合成了具有凹槽嵌套多孔结构的氮掺杂碳（BC-GA），然后进行KOH蚀刻和煅烧。该工艺实现了均匀的氮掺杂和表面改性，同时创建了适合溶剂化Zn2+离子尺寸（0.86 nm）的分层孔结构。当应用于对称超级电容器（BC-GA//BC-GA）时，该材料表现出协同的双机制存储行为，在2 ag−1时提供103.1F g−1的比电容，在16 ag−1时保持65%。在锌离子混合超级电容器（BC-GA//ZnSO4(aq)//Zn）中，它实现了165 Wh kg−1的高能量密度和400 W kg−1的功率密度，同时展示了为电子表供电的实际能力。这项工作为通过反应和蚀刻控制提高生物质碳提供了一种新的策略。

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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 Q2 ENGINEERING, CHEMICAL

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

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⁻¹ to 0.071 min⁻¹. 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.

微波技术可以加速沸石结晶，从而减少合成时间和能耗。然而，关于加速效应的微观机制的定量信息很少，从而阻碍了微波辅助ZSM-5合成工艺的合理设计。因此，本研究通过开发一种基于拉曼的实时监测方法进行温度依赖性动力学分析，阐明了微波加速ZSM-5结晶的机理。比较了传统水热法制备的ZSM-5样品和微波加热法制备的ZSM-5样品，并将结晶过程分为成核阶段和晶体生长阶段进行动力学分析。结合介电光谱表征，揭示了微波诱导加速的规律，建立了描述微波选择性加热效应的理论模型并进行了等温实验验证。结果表明，要达到95%的目标结晶度，常规加热方法需要110 min，而微波加热将此时间缩短至40 min。微波加速主要增强了结晶过程的指前因子，这可归因于离子前驱体中分子动能的选择性提升，突出了离子浓度和微波场强度的影响。离子含量增加1.5倍，离子迁移率提高28.6%，成核时间从25 min缩短到14 min。此外，将微波电场从0.34 V/m增加到0.60 V/m，使成核速率从0.033 min−1提高到0.071 min−1。对微波加速ZSM-5结晶机理的认识，以及所建立的动力学监测方法和定量模型，为大规模微波辅助沸石合成工艺的开发提供了理论支持。

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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 Q2 ENGINEERING, CHEMICAL

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

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 H₂) and purified BW-derived hydrogen (PBW H₂). After 200 cycles, the PEMFC exhibited a performance reduction of 1.3 A/cm² with PBW H₂, while significant degradation was observed with BW H₂ (1.15 A/cm² to 0.3 A/cm²), 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.

本研究将烘焙废水（BW）作为小球藻（Chlorella pyrenoidosa）具有成本效益和可持续性的生长培养基，通过生物制氢将生物修复和可再生能源生产结合起来。此外，在质子交换膜燃料电池（PEMFC）堆中以其原始和纯化形式分析了所产生的氢的质量。该工艺采用原生细菌和pyrenoidosa双相培养方法，无需稀释或灭菌即可完全处理生物体重，化学需氧量（COD）去除率为79%，氮（TNi）去除率为94%，磷（TPo）去除率为80.4%。值得注意的是，生物质碳水化合物含量高（49%），生产率为305.8 mg/L/d，强调了其生物制氢的潜力。随后，在363 mL氢气体积下，利用产气大肠杆菌和基于探针的pH稳定方案进行暗发酵，产率为59.72 mL/L/h，还原糖产量为1.5 mol/mol，优于既定基准。产生的氢气被用于PEMFC中，使用原BW衍生氢（BW H2）和纯化BW衍生氢（PBW H2）来评估性能和耐久性。经过200次循环后，使用PBW H2的PEMFC性能下降了1.3 a /cm2，而使用BW H2的PEMFC性能明显下降（1.15 a /cm2至0.3 a /cm2），这主要是由于杂质影响了膜和电极的活性区域。本研究的新颖之处在于开发了一种创新的双相培养策略，整合本地废水细菌来提高养分去除和生物质生产，为处理烘焙废水提供了一种新的途径。

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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 Q2 ENGINEERING, CHEMICAL

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

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_p carbon sites are almost comparable (MPa) or much smaller (n-MB), and the rate coefficients from α_p carbon site of M2B are consistently higher than those of n-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.

选择小脂肪酸甲酯作为生物柴油的简化替代燃料，并进行高阶量子化学计算，研究其与一氧化氮的抽氢反应。系统地考察了碳链长度和C=C键的影响。在M06-2X/ 6-311 ++G（d,p）理论水平上进行了平稳点的几何优化、频率分析和一维阻碍扫描，并利用CCSD(T)/cc- pvvxz （X = d， T）和MP2/cc-pVYZ （Y = d， T和Q）计算了单点能量，并将其外推到完整基集。利用传统的过渡态理论（TST）计算了298 ~ 2000 K温度范围内的速率系数。饱和脂肪酸甲酯的势垒高度依次为伯碳 >； 仲碳 >； 叔碳，速率系数一般随碳链长度的增加而增大。对于不饱和脂肪酸甲酯，烯丙基碳位吸氢反应的势垒高度最低。与饱和产物相比，M2B的αp位萃取势垒高度几乎相当（MPa）或更小（MB）， αp位萃取速率系数始终高于MB。由此推断，C=C双键的存在显著影响吸氢反应的势垒高度，从而影响碳位的相对反应活性。本研究有助于更深入地了解脂肪酸甲酯与一氧化氮的相互作用机理，并为脂肪酸甲酯相关燃烧动力学模型的建立提供理论指导。

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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 Q2 ENGINEERING, CHEMICAL

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

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 k_La 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 η₀ and increases with increasing λ, thereby leading to the dominance of mass transfer in the formation region over a relatively short channel length. Finally, a dimensionless predictive model for k_La 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.

尽管微通道中的气液传质引起了越来越多的研究兴趣，但对流变特性如何影响传质的全面理解仍然缺乏。在这项研究中，进行了三维数值模拟，以研究氧气在t结微通道内剪切变薄流体中的吸收。多相传质模型采用流体体积法与压缩连续物质传递公式相结合，流变特性由Cross模型描述。结果表明，流变参数对各种气泡形态和流体力学具有重要的控制作用。具体来说，增加零剪切黏度有利于提前破裂，而增加时间常数则会延迟破裂。在研究的流变参数范围内，体积传质系数kLa被调节为3倍。在较高的时间常数下，传质增强。这是由于气泡形成阶段界面更新加剧，弥补了由于较长的液段和较低的气泡速度导致的下游区域输运效率降低。此外，气泡形成区传质通量的贡献随η0的增大而减小，随λ的增大而增大，从而导致在相对较短的通道长度上，传质在气泡形成区占主导地位。最后，建立了偏差在20%以内的kLa无量纲预测模型，该模型考虑了流动惯性和流变特性的影响。这些发现为非牛顿微流控系统的设计和优化提供了理论指导。

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引用次数: 0