Chemical Engineering Science最新文献_第10页

Atom-by-atom size-evolution of Ag13-Ag15 nanoclusters: structure and catalytic CO2 conversion Ag13-Ag15纳米团簇的原子尺度演化：结构和催化CO2转化

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-12 DOI: 10.1016/j.ces.2026.123361

Ling Chen , Xiangyu Ma , Tingting Wang , Qingliang Li , Ruru Qian , Mengting Cui , Haizhu Yu , Manzhou Zhu

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.

金属纳米团簇的原子精度揭示了其大小依赖的物理化学性质，并突出了在单原子水平上实现可控合成的挑战。本文报道了一系列采用原子-原子演化模式的银簇，包括Ag13(SR1)12(DPPP)3, Ag14(SR1)12(DPPF)3和Ag15(SR1)12(DPPB)3 （Ag13-Ag15， HSR1和DPPP/DPPF/DPPB分别表示3,5-二（三氟甲基）硫苯酚和1,3-二（二苯基膦）丙烷/二茂铁/丁烷）。这三个团簇中的每一个都包含一个由三组Ag2(SR1)4(DPPX) （X=P/F/B）块组成的壳结构，而金属核对应于单、线性和三角形覆盖的扭曲八面体Ag6结构。到目前为止，Ag13代表了第一个1e金属团。动力学监测和分子动力学（MD）模拟表明配体柔韧性驱动成核。纳米团簇（负载在活性炭上）的结构特性决定了它们在环氧化物羧化反应中的不同催化行为。DPPF稳定的Ag14簇具有较高的活性（在75°C下20 h产率98%，5个循环后保持良好），在其他相同条件下优于Ag13（56%）和Ag15（65%）。DFT结果表明，Ag14中AgS2周围的平行苯环可以明显地稳定CO2，形成π-CO2-π结构。本研究建立了双重结构-活性关系：配体的柔性调节合成过程中的成核过程，而刚性配体引起的表面缺陷决定了催化性能。

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引用次数: 0

An evaluation of a dielectric barrier discharge plasma/VUV/peroxymonosulfate system for mixed antibiotics removal from secondary swine wastewater effluent 介质阻挡放电等离子体/VUV/过氧单硫酸盐系统去除猪二级废水中混合抗生素的研究

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-21 DOI: 10.1016/j.ces.2026.123414

Jing Lou , Haizhu Chen , Jiutao An , Xiangyou Wang

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 (>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.

针对猪废水中多种抗生素共存的问题，采用先进的介质阻挡放电等离子体/VUV/过氧单硫酸根（DBD/VUV/PMS）工艺同时靶向土霉素（OTC）、左氧氟沙星（LEV）、磺胺嘧啶（SDZ）等混合抗生素。混合抗生素在实际猪尾水中的降解效率（88.2% ~ 98.7%）略低于单一抗生素的降解效率（98.5%），这是由于对系统内有限的活性菌种的激烈竞争。研究区分了O3、O2·-、1O2、HO·和SO4·-等活性氧对抗生素消除的贡献，OTC最容易受到这些活性氧的影响。值得注意的是，非自由基途径在降解过程中占主导地位，而反应物质的利用效率在整个过程中都得到了提高。该系统同时实现了UV254 53.4%、亚硝酸盐45.2%、COD 48.5%和TOC 26.2%的降低。毒性评估证实，降解产物在很大程度上是生态良性的，证明了该系统的环境相容性。能源消耗和处理成本分别为5.83 kWh m - 3和0.58 m - 3。这项工作提出了一种可行的、节能的方法来处理复杂的含抗生素废水，这在农业废水应用中显示出巨大的潜力。

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引用次数: 0

A multi-moment conserving cell average technique for the population balance equation describing aggregation and breakage 描述聚集和破坏的种群平衡方程的多矩守恒细胞平均技术

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-24 DOI: 10.1016/j.ces.2026.123439

Feiran Sun, Huajun Dong, Kan Zang

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.

本文提出了一种新的分段法——多矩守恒细胞平均法（MMC-CAT），用于求解包含粒子聚集和破碎的种群平衡方程。为了克服经典截面方法只能保留一两个低阶矩的局限性，建立了一种多枢轴单元法，通过在两个相邻单元之间重新分配粒子来保留高达五阶的矩，并采用非负性检查方法来解决粒子分配引起的不稳定性。因此，与现有方法相比，可以更精确地预测粒径分布（PSD）和高阶矩（即前6阶矩）。通过对不同的与颗粒聚集和/或破碎相关的基准问题的应用，说明了该方法的有效性和优点。

引用次数: 0

Boron doping-induced polar electric field facilitates terminal oxygen activation for selective singlet oxygen generation toward efficient pollutant removal 硼掺杂诱导的极性电场促进了末端氧的活化，选择性地产生单线态氧，从而有效地去除污染物

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-21 DOI: 10.1016/j.ces.2026.123404

Xiuding Shi , Qian Zhang , Jiefeng Xiao , Han Feng , Yuhao Lu , Junming Hong

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.

虽然利用纳米催化剂的过氧单硫酸盐基高级氧化系统能够快速去除污染物，但其自由基依赖的反应途径存在明显的局限性，如pH敏感性、自由基利用效率低、容易产生有毒副产物等，严重制约了其在实际复杂水基质中的处理效率和经济可行性。虽然现有的策略可以显著提高非自由基物种的产生，但潜在的调控机制尚不清楚。本研究表明，提高催化活性的关键在于反应途径的转变：通过将钴硼活性位点限制在氮掺杂碳基体内，调节表面电子结构，成功地将APAP的氧化途径从自由基为主转变为单线态氧为主。这种根本性的转变与增强的界面传质协同作用，使污染物降解率提高了24.3倍。该系统还具有广谱高效去除各种富电子酚类污染物的能力，具有良好的环境适应性和循环稳定性。该研究为PMS的非自由基活化过程提供了机理见解，为推进水净化技术和其他多相催化应用提供了理论基础。

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引用次数: 0

A continuous thermodynamics and flow simulation model for bubble dynamics in multi-species liquid mixtures 多组分液体混合物中气泡动力学的连续热力学和流动模拟模型

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-27 DOI: 10.1016/j.ces.2026.123433

Jean Manuel Bermudez-Graterol, Romuald Skoda

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.

提出了一种连续热力学方法来近似真实燃料混合物中的球形单泡动力学。导出了描述混合成分的连续分布函数一阶矩和二阶矩的输运方程，并对其进行了数值求解。气泡中含有多种蒸汽燃料/空气混合物，周围是含有溶解空气的液体燃料混合物。假设气泡内压力均匀，则气泡内外的速度场、物质浓度和温度在空间上均可分解。考虑了传热、传质和相变的第一性原理模型。利用正石蜡的性质回归，将连续分布函数拟合到实际燃料蒸馏曲线上。采用连续增加的离散混合方法对连续模型进行验证。通过对真实柴油和纯正十二烷的对比分析，发现在过热液体中气泡的生长有明显的差异，突出了单种替代物在空化流动模拟中的局限性。

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引用次数: 0

Synergistic interaction between ruthenium clusters and a 3D coral-like network of self-assembled Mo-Ni3S2 nanosheets for efficient HER electrocatalysis 钌簇与自组装Mo-Ni3S2纳米片三维珊瑚状网络之间的协同相互作用用于高效HER电催化

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-02-03 DOI: 10.1016/j.ces.2026.123509

Wei Yuan, Ke Liu, Yulong Yao, Zhenyu Wan, Chunfang Deng, Hao Xu, Meisong Xu, Wanliang Yang

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.

氢在碱性介质中的析出从根本上受到缓慢的水解离和过渡金属硫化物的次优中间吸附的限制。为了解决这些挑战，我们报道了一种强大的电催化剂，该电催化剂由钌簇组成，锚定在泡沫镍上生长的自组装掺钼Ni3S2纳米片的三维珊瑚状结构上（Ru/Mo-Ni3S2/NF）。钼的掺入触发晶格诱导的形态重建，将传统的Ni3S2纳米片转变为一个相互连接的3D网络，具有显著扩大的可达表面积，加速电解质渗透，促进气体释放。随后电沉积的超小Ru簇与Mo-Ni3S2基体建立了强的界面电子耦合，优化了氢的吸附自由能，降低了水解离的动力学势垒。得益于这种协同结构和电子调制，Ru/Mo-Ni3S2/NF在10 mA cm - 2时提供了18 mV的超低过电位，39.6 mV / dec - 1的小塔菲斜率，并且在碱性条件下连续运行超过100小时。综合物理化学表征证实了在长期循环过程中保持结构完整性和稳定的Ru/Mo-Ni3S2界面键合。这项工作建立了一种无模板、可扩展的高性能杂化硫化物电催化剂工程策略，并为碱性氢生产的多组分界面调制提供了机理见解。

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引用次数: 0

Rate-based modeling and optimization of selective H2S removal from natural gas using hydrophobic protic ionic liquid 疏水质子离子液体选择性脱除天然气中H2S的速率建模与优化

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-02-02 DOI: 10.1016/j.ces.2026.123494

Qing Zhao , Zixuan Xu , Huiqin Xu , Keyi Huang , Chengqi Zhao , Xiaomin Zhang , Youting Wu

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.

H2S和CO2的高效分离是天然气净化和硫磺资源回收的关键。在这项工作中，开发了一种新颖且严格的基于速率的化学吸收模型来描述使用疏水质子离子液体从天然气中选择性去除H2S。该模型结合了气液相互作用、溶解度、传质和反应动力学等因素，使其能够捕捉非平衡条件下化学吸收过程的动态行为，从而准确预测不同操作条件下的气体吸收性能和分离效率。结果表明，该工艺具有较好的H2S/CO2分离选择性和较低的能量需求。低压条件下（0.3 MPa）分离选择性指数从3.5提高到49.2，高压条件下（6 MPa）分离选择性指数从2.2提高到10.9。虽然吸收剂流速和电力消耗增加，但该工艺所需的再生蒸汽量显著减少。结果表明，与商业MDEA水相脱硫工艺相比，在0.3 MPa下总运行成本降低了39.6% %，在6 MPa下总运行成本降低了15.8% %。

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引用次数: 0

Numerical analysis of gas–liquid countercurrent flow in a pressure-swing CO2 desorber operated at reduced pressure 变压式CO2解吸器在减压下气液逆流的数值分析

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-22 DOI: 10.1016/j.ces.2026.123395

Yasuhiro Saito , Gentaro Tashiro , Chairunnisa , Takahiko Miyazaki , Yusuke Uehara , Hiroshi Machida , Koyo Norinaga

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.

了解填料柱中的流体行为对于提高CO2捕获过程的效率至关重要。本文研究了减压变压模式下解吸塔随机填料床内气液逆流的三维数值模拟。现有的液含率相关性的适用性，最初是为吸收器开发的，在解吸器条件下进行了评估。数值模拟了一个真实的随机填料结构，并结合了液体粘度和表面张力沿床层高度的变化来表示解吸过程中的CO2释放。结果表明：随着CO2脱附过程的进行，液含率逐渐增大，而液通量和液喷嘴数量对气液界面面积和液分布均有较大影响；液含率的数值预测结果与已有的相关性具有较好的一致性，为讨论解吸器条件下的液分布提供了比较依据。总体而言，本研究为分析随机填充床中液体流动行为的性质变化提供了定量框架，有助于改进CO2捕集装置的设计和操作。

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引用次数: 0

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 三维空间随机分散金属尘云燃烧换热数值计算模型——以镁尘云燃烧为例

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-19 DOI: 10.1016/j.ces.2026.123390

Zhong-Hua Wang , Yang-Fan Cheng , Rong Liu , Toshio Mogi

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.

本文提出了一种基于颗粒传热规律的三维空间随机分散金属粉尘云燃烧数值模拟方法。粉尘火焰通过热传导、热辐射和燃烧颗粒的热量向未燃烧颗粒传播。该模型可以表征火焰锋面预热区未燃烧颗粒的温度分布，通过该模型可以研究颗粒在预热状态下的燃烧过程和预热锋面的传播特性，为了解金属粉尘的火焰传播机理提供参考。以镁尘云燃烧数值模拟为例，结合露天粉尘爆炸实验，对三维空间随机分散的镁尘云的火焰特性进行了对比研究。在实验和数值模拟中，火焰锋面的传播速度呈现局部脉动和整体增加的趋势，这是由于传热能量平衡与火焰锋面颗粒传播速度之间的反馈机制造成的。镁尘云点火后的平均温度约为2200 ~ 2400 K，火焰稳定传播后达到3200 ~ 3300 K。数值模拟结果与实验数据的误差约为5%。预热颗粒在控制体积中的比例决定了后续时间内火焰锋面的传播速度。当预热镁颗粒的比例达到峰值时，火焰的传播速度在随后的时间内达到最大值。对于相同粒径的镁颗粒，随着镁粉尘浓度的增加，粉尘火焰锋面和预热锋面的传播速度增大，粉尘浓度越高，粉尘火焰平均温度越高。当镁尘浓度一定时，粒径较小的粉尘火焰传播速度较快，稳定火焰传播阶段的平均温度较高。

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引用次数: 0

Analytical and numerical aspects of dynamic industrial chemical process analysis in fixed bed reactors 固定床反应器中动态工业化学过程分析的解析和数值方面

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-05-01 Epub Date: 2026-01-24 DOI: 10.1016/j.ces.2026.123421

Bojan Grenko , Wiebren de Jong , Robert van de Ketterij , Lindert van Biert

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.

最近对化工厂操作的研究表明，由于对可再生能源的依赖增加和过程集约化等原因，动态过程操作作为设计操作策略的一部分越来越受到关注。固定床反应器的传统分析是针对稳态优化而开发的，可能不适用于动态运行。事实上，动态过程设计中的重要指标和目标并不完全清楚。本文的第一个目标是提供最先进的动态操作类型分类调查，并对适用于动态过程变量量化的可用通用建模和分析工具进行排名。然后，本文考察了甲醇蒸汽重整反应器中一维和二维模型差异的案例研究。案例研究表明，在极端负荷变化期间，模型预测的转化率差异高达15%，出口CO浓度差异高达50%。该研究得出结论，动态过程的分析和数值技术的复杂性明显高于稳态分析，但目前缺乏适当的工具和程序。

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引用次数: 0