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Influence of dispersion gas flow on the spray characteristics and γ-Fe2O3 nanoparticles formation and properties in reference SpraySyn burners 分散气体流量对参考SpraySyn燃烧器喷雾特性及γ-Fe2O3纳米颗粒形成和性能的影响
IF 4.6 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-12-03 DOI: 10.1016/j.powtec.2025.121992
Orlando Massopo , Ricardo Tischendorf , Munko Gonchikzhapov , Tina Kasper , Peter Augustin , Burak Özer , Manuel Reddemann , Reinhold Kneer , Mohammed-Ali Sheikh , Aydan Akyildiz Mert , Hartmut Wiggers , Hans-Joachim Schmid
This study investigates the effect of dispersion gas (DG) flow on the formation and properties of maghemite (γ-Fe2O3) nanoparticles using standardized SpraySyn burners (SS1 and SS2). Several diagnostics were employed to characterize the spray and nanoparticles.
Increasing DG flow (612 slm) results in smaller droplet sizes (DS), cooler flame temperatures, shorter high-temperature droplet/particle residence times, and smaller agglomerates in the size range of 512 nm with narrower primary particle size distribution, corresponding to higher mass fractal dimensions, as supported by TEM and SMPS analysis, resulting in more compact agglomerates. BET and TEM confirmed decreasing primary particle sizes with increasing DG flow. Raman and XRD analyses predominantly identified maghemite, which shows a bimodal distribution of crystallite sizes, while SS1 samples have a greater proportion of larger crystallites.
The self-preserving size distributions of agglomerates with a geometric standard deviation of 1.5 are reached faster with increasing DG flow. The barrier effect of DG observed in SS1 leads to slower droplet combustion kinetics, higher temperatures, and delayed precursor release, which, along with downstream flow recirculation, result in significantly higher agglomeration rates outside the visible flame. SS2 demonstrates improved atomization, more stable flames, and finer, uniform nanoparticles with less carbonaceous residues (CR). Conversely, SS1 showed broader DS distributions and higher CR levels on the γ-Fe2O3 surface, especially at higher DG flow.
This work highlights the essential role of DG flow and nozzle geometry in controlling droplet evaporation, flame stability, and nanoparticle growth, offering insights for optimizing SFS and validating numerical models.
本研究使用标准化的SpraySyn燃烧器(SS1和SS2)研究了分散气体(DG)流动对磁赤铁矿(γ-Fe2O3)纳米颗粒形成和性能的影响。采用了几种诊断方法来表征喷雾和纳米颗粒。随着DG流量(6 ~ 12 slm)的增加,液滴尺寸(DS)减小,火焰温度降低,高温液滴/颗粒停留时间缩短,颗粒尺寸在5 ~ 12 nm范围内的团聚体更小,初生粒径分布更窄,相应的质量分形维数更高,团聚体更致密。TEM和SMPS分析支持这一结果。BET和TEM证实,随着DG流量的增加,初级颗粒尺寸减小。Raman和XRD分析主要鉴定出磁赤铁矿,晶粒尺寸呈双峰分布,而SS1样品中较大晶粒的比例较大。随着DG流量的增加,团块的自保尺寸分布更快,几何标准差为1.5。SS1中DG的阻隔效应导致液滴燃烧动力学变慢,温度升高,前驱体释放延迟,再加上下游流动再循环,导致可见火焰外的团聚率显著提高。SS2表现出更好的雾化,更稳定的火焰,更精细,均匀的纳米颗粒,更少的碳质残留物(CR)。相反,SS1在γ-Fe2O3表面表现出更宽的DS分布和更高的CR水平,特别是在高DG流量下。这项工作强调了DG流动和喷嘴几何形状在控制液滴蒸发、火焰稳定性和纳米颗粒生长方面的重要作用,为优化SFS和验证数值模型提供了见解。
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引用次数: 0
Emulsification-driven size control in supercritical PLGA-based encapsulation: from nanocapsules to microcapsules 超临界聚乳酸包封中乳化驱动的尺寸控制:从纳米胶囊到微胶囊
IF 4.6 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-12-03 DOI: 10.1016/j.powtec.2025.122016
Maria Chiara Iannaco, Stefania Mottola, Iolanda De Marco

Introduction

Sustainable and adaptive technologies in drug delivery are essential in pharmaceutical engineering. This study explores supercritical emulsion extraction (SEE), a continuous and eco-efficient process that controls capsule morphology and enhances process efficiency.

Methods

We investigated the impact of sonication steps, polymer concentration, and polylactic-co-glycolic acid (PLGA) molecular weight on capsule size and distribution. Two PLGA grades were tested: Resomer® RG 752 S (low molecular weight) and Resomer® RG 504H (high molecular weight).

Results

Modifying the sonication protocol allowed control over particle size: single sonication produced microcapsules (400–600 nm), for sustained gastrointestinal delivery or injectable formulations, while double sonication yielded nanoscale carriers (130–250 nm) for intracellular targeting and trans-barrier transport. Bromelain, an enzyme derived from agro-industrial waste, was used as a model bioactive compound, demonstrating high encapsulation efficiency and retained activity. Capsule size significantly influenced the release profile: nanocapsules exhibited rapid, diffusion-driven release, whereas microcapsules followed a biphasic pattern, initially governed by diffusion and later by polymer degradation and erosion. These findings aligned with Korsmeyer–Peppas kinetic model.

Conclusion

SEE offers a versatile approach for producing tailored drug delivery platforms by adjusting internal processing steps, without altering system architecture. This method supports the development of greener, modular manufacturing pipelines for next-generation therapeutic systems.
可持续和适应性的给药技术在制药工程中是必不可少的。本研究探讨了超临界乳化液萃取(SEE),这是一种连续的、生态高效的工艺,控制了胶囊的形态,提高了工艺效率。方法研究超声步骤、聚合物浓度和聚乳酸-羟基乙酸(PLGA)分子量对胶囊大小和分布的影响。测试了两种PLGA等级:Resomer®RG 752 S(低分子量)和Resomer®RG 504H(高分子量)。结果改进超声方案可以控制颗粒大小:单超声产生微胶囊(400-600 nm),用于持续胃肠道递送或注射制剂,而双超声产生纳米级载体(130-250 nm),用于细胞内靶向和跨屏障运输。菠萝蛋白酶是一种从农业工业废弃物中提取的酶,被用作模型生物活性化合物,具有较高的包封效率和保留活性。胶囊尺寸显著影响释放特征:纳米胶囊表现出快速的扩散驱动释放,而微胶囊则遵循双相模式,最初由扩散控制,后来由聚合物降解和侵蚀控制。这些发现与Korsmeyer-Peppas动力学模型一致。结论在不改变系统结构的情况下,通过调整内部工艺步骤,see提供了定制给药平台的通用方法。该方法支持下一代治疗系统的绿色模块化制造管道的开发。
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引用次数: 0
SAG mill design techniques and comprehensive design methodology SAG磨机设计技术和综合设计方法
IF 4.6 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-12-03 DOI: 10.1016/j.powtec.2025.121998
Tahir Jauhar , Paul W. Cleary , Craig Wheeler , Michael Carr , Dean Ellis , Stephan Chalup
This paper reviews design and analysis techniques for Semi-Autogenous Grinding (SAG) mills, categorizing key variables into constraints, controls, operating conditions, and preferred outcomes. Experimental and numerical approaches including Grinding Media Trajectory (GMT) models for impact predictions, Population Balance Models (PBM) for Particle Size Distributions (PSDs) evolution, and Discrete Element Method (DEM) for particle dynamics are reviewed and compared based on input requirements and insights for SAG modelling. A novel design methodology is proposed that combines GMT for particle impact energy estimation, PBM for optimizing mill length and grate size to enhance throughput, and DEM for detailed charge dynamics, incorporating bidirectional feedback loops: DEM-refined collision energies update PBM breakage rates, while PBM-predicted PSDs refine GMT trajectories. This integration improves energy spectra and utilization, achieving better product grind size under varying operational constraints. Applied to a 1.8 m diameter SAG mill belly, the methodology yields an optimized design with 12 lifters at a 22.5° face angle and 0.138 m height, minimizing media-to-lifter impacts and reducing wear. The iterative process advances internal mill mechanics and charge-lifter interactions, offering substantial improvements over standalone techniques through validated multiscale predictions.
本文回顾了半自磨(SAG)磨机的设计和分析技术,将关键变量分为约束、控制、操作条件和优选结果。实验和数值方法,包括研磨介质轨迹(GMT)模型的影响预测,人口平衡模型(PBM)的粒度分布(psd)演变,和离散元方法(DEM)的颗粒动力学回顾和比较基于输入要求和见解的SAG建模。提出了一种新的设计方法,将GMT用于粒子撞击能量估计,PBM用于优化磨机长度和炉栅尺寸以提高吞吐量,DEM用于详细的电荷动力学,结合双向反馈回路:DEM改进的碰撞能量更新PBM的破损率,而PBM预测的psd改进了GMT轨迹。这种集成提高了能谱和利用率,在不同的操作限制下获得更好的产品研磨尺寸。将该方法应用于直径1.8 m的SAG磨腹,优化设计出12个提升器,面角为22.5°,高度为0.138 m,最大限度地减少了介质对提升器的影响,减少了磨损。迭代过程推进了内部磨机力学和电荷提升相互作用,通过验证的多尺度预测,提供了比独立技术的实质性改进。
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引用次数: 0
New insights into the role of positively charged CO2 nanobubbles in enhancing the flotation of cryptocrystalline graphite 带正电的CO2纳米气泡在提高隐晶石墨浮选中的作用的新见解
IF 4.6 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-12-03 DOI: 10.1016/j.powtec.2025.122010
Junchao Wang , Kai Fan , Lijun Deng , Guosheng Li , Yijun Cao
An effective method for enhancing the flotation of cryptocrystalline graphite using positively charged CO2 nanobubbles (NBs) based on electrostatic driving and NB bridging is proposed, targeting the difficult to float characteristics of cryptocrystalline graphite such as fine particle size, strong electronegativity, and low probability of bubble-particle collision and attachment. The effects of circulation time, gas flow rate and solution pH on the charging properties and size of CO2 NBs were systematically investigated, and positively charged CO2 NBs with an average size of approximately 280 nm and a zeta potential of about 13 mV were successfully prepared using a micro-nano bubble generator based on the circulating countercurrent and multiphase vortex gas-liquid shearing technology. Compared with the results of conventional flotation, introducing positively charged CO2 NBs into the pulp could significantly improve the flotation efficiency of cryptocrystalline graphite. In addition, CO2 NB flotation could also reduce the amount of kerosene by 58.3 % under the condition of similar separation indicators. The interaction mechanism of positively charged CO2 NBs enhancing the flotation of cryptocrystalline graphite was elucidated through particle surface electrical properties analysis, flotation kinetics analysis, and particle agglomeration behavior analysis. It was found that positively charged CO2 NBs mainly promoted particle agglomeration by weakening electrostatic repulsion and strengthening hydrophobic attraction, thereby increasing the apparent particle size and improving the collision efficiency between particles and macro-sized bubbles. Meanwhile, the attachment between particles and macro-sized bubbles was further strengthened based on NB bridging, thus improving the flotation efficiency of cryptocrystalline graphite. This research is of great significance to improve the flotation efficiency of cryptocrystalline graphite and facilitate the application of positively charged micro-nano bubble flotation technology in the field of fine mineral resource separation.
针对隐晶石墨颗粒细、电负性强、气泡与颗粒碰撞附着概率低等难以浮起的特点,提出了一种基于静电驱动和NB桥接的带正电CO2纳米气泡(NBs)增强隐晶石墨浮选的有效方法。系统研究了循环时间、气体流速和溶液pH对CO2 NBs充电性能和尺寸的影响,利用基于循环逆流和多相涡气液剪切技术的微纳气泡发生器成功制备了平均尺寸约为280 nm、zeta电位约为13 mV的正电荷CO2 NBs。与常规浮选结果相比,在矿浆中引入带正电的CO2 NBs可显著提高隐晶石墨的浮选效率。此外,在分离指标相似的情况下,CO2 NB浮选也可使煤油用量减少58.3%。通过颗粒表面电学特性分析、浮选动力学分析和颗粒团聚行为分析,阐明了带正电的CO2 NBs促进隐晶石墨浮选的相互作用机理。发现带正电的CO2 NBs主要通过减弱静电斥力和增强疏水吸引力来促进颗粒团聚,从而增大表观粒径,提高颗粒与宏观气泡的碰撞效率。同时,铌桥接进一步加强了颗粒与宏观气泡之间的附着,从而提高了隐晶石墨的浮选效率。本研究对于提高隐晶石墨的浮选效率,促进带正电的微纳气泡浮选技术在精细矿产资源分选领域的应用具有重要意义。
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引用次数: 0
Tailoring size and shape of silicon grinding media for optimized autogenous stirred media milling 定制硅研磨介质的尺寸和形状,以优化自搅拌介质研磨
IF 4.6 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-12-03 DOI: 10.1016/j.powtec.2025.121996
Marcel Filipe Möller, Arno Kwade
This study investigates the influence of mechanical pretreatment methods – screening, mixing, and spheroidizing - on the performance of autogenous silicon grinding media (aGM) in stirred media milling. Screening resulted in steeper particle size distributions (PSD) and increased bulk porosity, but did not significantly affect wear rate or energy consumption. Mixing different aGM sizes broadened PSD and reduced porosity, particularly in bimodal mixtures, leading to notably lower wear rates during abrasion-dominated wear phases, though without being beneficial for the energy efficiency. Spheroidization, achieved during autogenous milling, increased sphericity and reduced bulk porosity at rest, leading to reduced wear rate by abrasion and a slight improvement in energy efficiency, especially at coarser particle sizes. High-resolution particle size analysis confirmed that the PSD generated with aGM are comparable to those achieved using conventional ZrO₂ media. These findings highlight spheroidized aGM as a promising, low-contamination alternative to traditional grinding media.
本研究探讨了机械预处理方法——筛分、混合和球化——对自晶硅磨矿介质(aGM)搅拌磨矿性能的影响。筛分导致颗粒尺寸分布(PSD)更陡,体积孔隙度增加,但对磨损率和能耗没有显著影响。混合不同尺寸的aGM会扩大PSD,降低孔隙率,特别是在双峰混合中,在磨损主导的磨损阶段,磨损率明显降低,但对能效没有好处。在自磨过程中实现的球化,增加了球度,降低了静止状态下的体积孔隙率,从而降低了磨损率,并略微提高了能源效率,特别是在较粗粒度的情况下。高分辨率粒度分析证实,aGM产生的PSD与使用传统ZrO₂介质产生的PSD相当。这些发现突出了球化aGM作为一种有前途的、低污染的替代传统研磨介质。
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引用次数: 0
Reshaping particle entrainment dynamics in single-source airborne sound fields 单源机载声场中粒子夹带动力学的重塑
IF 4.6 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-12-03 DOI: 10.1016/j.powtec.2025.122015
Pengzhan Liu , Duojia Shi , Morgan WeiZhi Tan , Ming Li , Xin Zhang , Guicai Liu , Shi Hao Lim , Hang Yin , Man Pun Wan , Grzegorz Lisak , Bing Feng Ng
As a promising aerosol processing technology for air sustainability, acoustic agglomeration (AA) primarily leverages the oscillating air medium to entrain aerosol particles by different extents, thereby inducing particle collision and agglomeration. This effect is commonly known as the orthokinetic effect, where the particle entrainment dynamics is typically resolved through the analytical expressions, which however, are still unable to predict experimental observations accurately. Here, we physically establish and numerically resolve an acoustic-thermoviscous acoustic-particle (ATAP) coupling model for the particle entrainment dynamics under single-source airborne sound waves. We find that the thermoviscous interaction around the air-particle interface can significantly lead to reshaping of particle entrainment dynamic behaviors as compared to the classical analytical solutions, including shrinking of entrainment coefficient and shift of entrainment phase difference. Through our ATAP coupling model, we investigate the dependency of particle entrainment dynamics on multiple parameters and compare them with the two classical analytical solutions. More importantly, we propose a hybrid analytical-numerical (HAN) approach to mathematically calibrate classical solutions for accurate results, the feasibility of which is verified by comparisons against simulation results in sound fields of different waveforms. Our results present an innovative insight of particle entrainment dynamics under single-source airborne acoustic waves, which can be extensively harnessed for accurate derivation of orthokinetic kernels for population balance modeling of AA.
声学团聚(acoustic aggregation, AA)是一种很有前途的空气可持续性气溶胶处理技术,主要是利用振荡的空气介质不同程度地夹带气溶胶颗粒,从而引起颗粒碰撞和团聚。这种效应通常被称为正动力学效应,其中粒子夹带动力学通常通过解析表达式来解决,然而,它仍然无法准确地预测实验观察结果。在此,我们物理建立并数值解析了单源机载声波下粒子夹带动力学的声-热粘性声-粒子(ATAP)耦合模型。我们发现,与经典解析解相比,空气-颗粒界面周围的热粘相互作用可以显著地导致颗粒夹带动力学行为的重塑,包括夹带系数的缩小和夹带相位差的移动。通过我们的ATAP耦合模型,我们研究了粒子夹带动力学对多个参数的依赖关系,并与两种经典解析解进行了比较。更重要的是,我们提出了一种混合解析-数值(HAN)方法来对经典解进行数学校准,以获得准确的结果,并通过与不同波形声场的模拟结果进行比较,验证了该方法的可行性。我们的研究结果提供了单源机载声波下粒子夹带动力学的创新见解,可以广泛地用于精确推导AA种群平衡建模的正动力学核。
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引用次数: 0
The stabilizing effect and mechanism of nano-silica on bubbles in cemented paste backfill 纳米二氧化硅对胶结膏体充填体中气泡的稳定作用及机理
IF 4.6 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-12-03 DOI: 10.1016/j.powtec.2025.122005
Liuhua Yang , Pengyao Zhao , Zhenhua Li , Huazhe jiao , Peng Li , Qiusong Chen , Yu Zheng
Tailings utilization and the creation of high-performance backfill materials remain significant challenges. To tackle these, this study developed a stable bubble system by synergistically combining nano-silica with an air-entrainment agent (TTAB). The influence of varying nano-silica content (0–25 g) on bubble stability and the resulting backfill properties was systematically investigated. Theoretical analysis, drawing on the Young-Laplace and Stefan-Reynolds equations to interpret capillary pressure differences, revealed that nano-silica nanoparticles create bridging structures that impede liquid drainage. SEM-EDS analysis confirmed this mechanism, establishing a direct link between the material's microstructural evolution and its macroscopic mechanical behavior. Results show that nano-silica forms robust interfacial networks within bubble liquid films, markedly enhancing stability. At 25 g of nano-silica, the 1-h settling distance and drainage height plummeted by 85.9 % and 28.6 %, respectively. This dosage also refined the pore structure, with over 60 % of pores measuring below 200 μm and an 84.6 % reduction in density variation. Notably, an optimal nano-silica dosage of 15 g delivered the best overall performance, achieving a balance between peak flowability (12.75 cm spread diameter) and the highest 28-day compressive strength (2.24 MPa, a 21.1 % increase). This enhancement stems from improved bubble uniformity and the pozzolanic reaction that generates additional C-S-H gel. However, excessive nano-silica (>15 g) led to particle agglomeration, undermining performance. This study offers an innovative strategy for enhancing the stability and strength of tailings-based backfill materials.
尾矿的利用和高性能回填材料的创造仍然是重大的挑战。为了解决这些问题,本研究开发了一种稳定的气泡系统,通过协同作用将纳米二氧化硅与空气夹带剂(TTAB)结合在一起。系统研究了不同纳米二氧化硅含量(0 ~ 25 g)对气泡稳定性和充填体性能的影响。利用Young-Laplace和Stefan-Reynolds方程来解释毛细管压力差的理论分析表明,纳米二氧化硅纳米颗粒会产生桥接结构,阻碍液体的排出。SEM-EDS分析证实了这一机理,建立了材料微观结构演变与宏观力学行为之间的直接联系。结果表明,纳米二氧化硅在气泡液膜内形成坚固的界面网络,显著提高了气泡液膜的稳定性。在25 g纳米二氧化硅的条件下,1 h的沉降距离和排水高度分别下降了85.9%和28.6%。该剂量还改善了孔隙结构,超过60%的孔隙尺寸小于200 μm,密度变化减少了84.6%。值得注意的是,15 g纳米二氧化硅的最佳用量提供了最佳的整体性能,实现了峰值流动性(12.75 cm扩散直径)和最高28天抗压强度(2.24 MPa,增加21.1%)之间的平衡。这种增强源于改善的气泡均匀性和生成额外的C-S-H凝胶的火山灰反应。然而,过量的纳米二氧化硅(>15 g)会导致颗粒团聚,影响性能。本研究为提高尾矿基充填材料的稳定性和强度提供了一种创新策略。
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引用次数: 0
Morphology-preserving remeshing approach to particulate microstructures via harmonic decomposition 基于谐波分解的粒子微结构形态保持重网格方法
IF 4.6 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-12-01 DOI: 10.1016/j.powtec.2025.121991
Mahmoud Shaqfa
Harmonic decomposition of surfaces, such as spherical and spheroidal harmonics, is used to analyze morphology, reconstruct, and generate surface inclusions of particulate microstructures. However, obtaining high-quality meshes of engineering microstructures using these approaches remains an open question. In harmonic approaches, we usually reconstruct surfaces by evaluating the harmonic bases on equidistantly sampled simplicial complexes of the base domains (e.g., triangulated spheroids and disks). However, this traditional sampling does not account for local changes in the basis-function Jacobian, leading to nonuniform discretization after reconstruction or generation. As it impacts the accuracy and time step, high-quality discretization of microstructures is crucial for efficient numerical simulations (e.g., finite element and discrete element methods, contact detection, and computation of contact forces). To circumvent this issue, we propose an efficient hierarchical diffusion-based algorithm for resampling surfaces, i.e., performing a reparameterization, to yield an equalized mesh triangulation. Analogous to heat problems, we use nonlinear diffusion to resample the curvilinear coordinates of the analysis domain, thereby enlarging small triangles at the expense of large triangles on surfaces. We tested isotropic and anisotropic diffusion schemes on the recent spheroidal and hemispheroidal harmonics methods. The results show a substantial improvement in the quality metrics for surface triangulation. Unlike traditional surface reconstruction and meshing techniques, this approach preserves surface morphology, along with the areas and volumes of surfaces. We discuss the results and the associated computational costs for large 2D and 3D microstructures, such as digital twins of concrete and stone masonry, and their future applications.
表面的谐波分解,如球面和球面谐波,被用来分析形貌,重建,并产生表面夹杂的颗粒微观结构。然而,使用这些方法获得高质量的工程微结构网格仍然是一个悬而未决的问题。在调和方法中,我们通常通过在基域(如三角形球体和圆盘)的等距离采样简单复合体上评估调和基来重建曲面。然而,这种传统的采样没有考虑基函数雅可比矩阵的局部变化,导致重建或生成后的非均匀离散化。由于微结构的高质量离散化影响精度和时间步长,因此对于有效的数值模拟(例如,有限元和离散元方法,接触检测和接触力计算)至关重要。为了避免这个问题,我们提出了一种有效的基于分层扩散的算法来重新采样表面,即执行重新参数化,以产生均衡的网格三角剖分。与热问题类似,我们使用非线性扩散来重新采样分析域的曲线坐标,从而以牺牲表面上的大三角形为代价扩大小三角形。我们测试了各向同性和各向异性扩散方案在最近的球面和半球谐波方法。结果表明,表面三角测量的质量指标有了实质性的改进。与传统的表面重建和网格划分技术不同,这种方法保留了表面形态,以及表面的面积和体积。我们讨论了大型二维和三维微结构的结果和相关的计算成本,例如混凝土和石头砌筑的数字双胞胎,以及它们未来的应用。
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引用次数: 0
Reaction molecular dynamics simulation of pressurized co-pyrolysis of waste plastic and coal: Synergistic mechanism analysis 废塑料与煤加压共热解反应分子动力学模拟:协同机理分析
IF 4.6 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-12-01 DOI: 10.1016/j.powtec.2025.121980
Guanwen Zhou , Yifei Zhou , Kang Du
The graded and quality-based utilization of low-rank coal via pyrolysis is a promising approach for achieving clean and efficient conversion of coal-based resources, with tar being a key high-value product. Waste plastics, with their high H/C atom ratio, can serve as excellent hydrogen donors, and co-pyrolysis with coal can significantly enhance both tar yield and quality. In this study, reaction molecular dynamics simulations (ReaxFF-MD) were conducted on the pressurized co-pyrolysis process of polypropylene (PP), coal, and mixed systems. The effects of pressure on carbon component distribution and tar quality were investigated. The evolution of typical hydrogen-containing radicals and their contributions to tar formation and the generation mechanisms of major pyrolysis products were analyzed. The results show that light tar content generally increases with pressure, reaching a peak at 0.2 MPa. Based on their contribution to oil formation reactions, the contribution of hydrogen radicals to tar formation was ranked as follows: ∙H > ∙CH3 > ∙CH2 > ∙CHO, with most hydrogen radicals originating from PP pyrolysis, indicating that the synergistic effect of PP can effectively enhance tar yield and quality. PP pyrolysis begins with CC bond cleavage, while coal pyrolysis starts with CO bond cleavage. Synergistic tar primarily originates from the decomposition of functional groups in coal, breakage of long-chain PP molecules, combination of active free radicals, and depolymerization and polymerization of primary tar. This study provides a theoretical basis for enhancing tar yield and quality through pressurized co-pyrolysis and lays the foundation for developing more accurate co-pyrolysis models.
低阶煤热解分级优质利用是实现煤基资源清洁高效转化的重要途径,其中焦油是关键的高价值产品。废塑料具有较高的H/C原子比,可作为优良的供氢体,与煤共热解可显著提高焦油收率和质量。本研究对聚丙烯(PP)、煤和混合体系的加压共热解过程进行了反应分子动力学模拟(ReaxFF-MD)。研究了压力对碳组分分布和焦油质量的影响。分析了典型含氢自由基的演化及其对焦油形成的贡献,以及主要热解产物的生成机理。结果表明:轻焦油含量一般随压力增大而增大,在0.2 MPa时达到峰值;根据氢自由基对成油反应的贡献,氢自由基对焦油形成的贡献排序为:∙H >;∙CH3 >∙CH2 >∙CHO,其中大部分氢自由基来源于PP热解,说明PP的协同作用可以有效提高焦油收率和质量。PP热解从CC键裂解开始,煤热解从CO键裂解开始。协同焦油主要来源于煤中官能团的分解、长链PP分子的断裂、活性自由基的结合以及初级焦油的解聚和聚合。本研究为加压共热解提高焦油收率和质量提供了理论依据,为建立更精确的共热解模型奠定了基础。
{"title":"Reaction molecular dynamics simulation of pressurized co-pyrolysis of waste plastic and coal: Synergistic mechanism analysis","authors":"Guanwen Zhou ,&nbsp;Yifei Zhou ,&nbsp;Kang Du","doi":"10.1016/j.powtec.2025.121980","DOIUrl":"10.1016/j.powtec.2025.121980","url":null,"abstract":"<div><div>The graded and quality-based utilization of low-rank coal via pyrolysis is a promising approach for achieving clean and efficient conversion of coal-based resources, with tar being a key high-value product. Waste plastics, with their high H/C atom ratio, can serve as excellent hydrogen donors, and co-pyrolysis with coal can significantly enhance both tar yield and quality. In this study, reaction molecular dynamics simulations (ReaxFF-MD) were conducted on the pressurized <em>co</em>-pyrolysis process of polypropylene (PP), coal, and mixed systems. The effects of pressure on carbon component distribution and tar quality were investigated. The evolution of typical hydrogen-containing radicals and their contributions to tar formation and the generation mechanisms of major pyrolysis products were analyzed. The results show that light tar content generally increases with pressure, reaching a peak at 0.2 MPa. Based on their contribution to oil formation reactions, the contribution of hydrogen radicals to tar formation was ranked as follows: ∙H &gt; ∙CH<sub>3</sub> &gt; ∙CH<sub>2</sub> &gt; ∙CHO, with most hydrogen radicals originating from PP pyrolysis, indicating that the synergistic effect of PP can effectively enhance tar yield and quality. PP pyrolysis begins with C<img>C bond cleavage, while coal pyrolysis starts with C<img>O bond cleavage. Synergistic tar primarily originates from the decomposition of functional groups in coal, breakage of long-chain PP molecules, combination of active free radicals, and depolymerization and polymerization of primary tar. This study provides a theoretical basis for enhancing tar yield and quality through pressurized co-pyrolysis and lays the foundation for developing more accurate co-pyrolysis models.</div></div>","PeriodicalId":407,"journal":{"name":"Powder Technology","volume":"470 ","pages":"Article 121980"},"PeriodicalIF":4.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682395","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
DEM-CFD simulation and optimization of an air-assisted seed guide tubes with guided-groove for high-speed maize delta-row dense-plantings planter 高速玉米三角行密集播种机带导向槽的气动导种管DEM-CFD仿真与优化
IF 4.6 2区 工程技术 Q2 ENGINEERING, CHEMICAL Pub Date : 2025-12-01 DOI: 10.1016/j.powtec.2025.121942
Wensheng Sun , Shujuan Yi , Hailong Qi , Yifei Li , Yupeng Zhang , Jiasha Yuan , Song Wang
<div><div>During high-speed operation of the maize delta-row dense-planting planter, seeds in the seed guide tubes are unstable due to the restriction of airflow, and are easy to collide with the tube wall violently, so that it is difficult to maintain the single-seed state, resulting in poor uniformity and consistency during two tubes alternating seed-throwing and adversely affecting the delta-row seeding quality. To solve this problem, based on the brachistochrone theory considering the friction force, an air-assisted seed guide tubes with guided-groove was improved. The migration mechanism of seed in the seed-guiding device was analysed theoretically. The movement process of the qualified delta-row group seeds in the seed-guiding device was simulated by using the coupled simulation method of discrete element method and computational fluid dynamics (DEM-CFD), and the movement law of seeds in the seed guide tubes was explored under the conditions of different types of seeds, chamber pressure and operating speeds combined with single-factor experiment. The characteristics of the flow field in the tubes were analysed. The simulation test results show that the variation of the falling displacement of seeds in the device with time is a power function; the seeding performance of small-flat (SF) seeds in the tubes is the best; the dynamic response of the two tubes of the device with the change of chamber pressure is consistent, and no discernible differential impact on seed movement. Through high-speed camera technology and bench testing, the reliability of simulation results, the feasibility of “ zero-speed of seed-throwing “, and the performance superiority of the optimized seed guide tube (Type C) were verified. The results showed that the delta-row qualified index (DRQI) and the qualified coefficient of variation of projected spacing (QCVPS) of the type C tubes were better than those of the other two tubes under different operating speeds and chamber pressures, which indicated that the method of “ airflow assistance + guided-groove structure + brachistochrone “ could more effectively restrict the migration process of seeds in the tubes, enhancing seed-guiding stability and uniformity. Through orthogonal experimental design, primary and secondary factors influencing the tubes performance and their significant levels were identified. The optimal parameter combination was determined as chamber pressure 4.2 kPa and operating speed 12 km/h, under this combination, yielding the DRQI of 97.33 % and the QCVPS of 5.94 %. A field experiment was conducted to test the delta-row seeding quality of the tubes under the condition of high-speed operation. At operating speeds of 12–16 km/h, the type C tubes achieved the DRQI ≥80.95 %, the row spacing qualified index (RSQI) ≥ 88.89 %, the QCVPS ≤11.36 %, and the qualified coefficient of variation of row spacing (QCVRS) ≤ 6.43 %, thereby meeting the high-speed seeding quality requirements for the maize delta-row dens
玉米三角排密植播种机在高速运行过程中,导种管内的种子由于气流的限制而不稳定,容易与管壁发生剧烈碰撞,难以保持单粒种子状态,导致两管交替撒种时均匀性和一致性差,影响三角排播种质量。为解决这一问题,基于考虑摩擦力的腕力时线理论,对带导向槽的气助导种管进行了改进。从理论上分析了导种器中种子的迁移机理。采用离散元法和计算流体力学(DEM-CFD)耦合仿真方法对符合条件的三角排群种子在导种装置中的运动过程进行了仿真,结合单因素实验,探索了不同种子类型、腔压和运行速度条件下种子在导种管内的运动规律。分析了管内流场的特性。仿真试验结果表明,种子在装置内下落位移随时间的变化呈幂函数关系;小扁平种子在试管中的播种性能最好;装置两管的动态响应随腔室压力的变化是一致的,对种子运动没有明显的差异影响。通过高速摄像技术和台架试验,验证了仿真结果的可靠性、“零速度撒种”的可行性以及优化后的C型导种管的性能优越性。结果表明:在不同运行速度和腔室压力下,C型管的三角排合格指数(DRQI)和投影间距合格变异系数(QCVPS)均优于其他两种管,说明“气流辅助+导槽结构+脉轴时”方法能更有效地限制种子在管内的迁移过程,提高导种的稳定性和均匀性。通过正交试验设计,确定了影响管材性能的主次因素及其显著性水平。确定最佳参数组合为腔压4.2 kPa,运行速度12 km/h,在此组合下,DRQI为97.33%,QCVPS为5.94%。通过田间试验,对高速运行条件下的三角排播种质量进行了测试。在12 ~ 16 km/h运行速度下,C型管材DRQI≥80.95%,行间距合格指数(RSQI)≥88.89%,QCVPS≤11.36%,行间距合格变异系数(QCVRS)≤6.43%,满足玉米三角行密植模式高速播种质量要求。本研究为玉米三角洲行密集种植模式下高速播种机的改进设计提供了理论参考。
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Powder Technology
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