Particuology最新文献_第10页

Improved drag force calculation in CFD-DEM using coarse cell for dilute large-sized particles: Effective projected area for drag force distribution 采用粗单元对稀大颗粒CFD-DEM中阻力计算的改进：阻力分布的有效投影面积

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology

Pub Date : 2025-08-29 DOI: 10.1016/j.partic.2025.08.013

Shen Zhang, Nan Gui, Yiyang Luo, Xingtuan Yang, Shengyao Jiang

This study addresses a critical challenge in CFD-DEM simulations: the accurate assignment of drag force to fluid mesh cells when the cell size exceeds particle sizes. Traditional particle centroid method (PCM) approaches often lead to abrupt drag force variations as particles cross cell boundaries due to their discrete nature. To overcome this limitation, we propose a novel algorithm that computes an analytical solution for the effective projected area (EPA) of particles within computational cells, aligned with the relative velocity direction. The drag force is then proportionally scaled according to this EPA calculation. The paper presents a specific implementation case of our algorithm, focusing on scenarios where a cell vertex resides within a particle boundary. For EPA determination, we introduce an innovative classification approach based on face-windward surface relations. Extensive validation involved 100,000 test cases with varying cell-particle relative positions (all constrained by the vertex-in-particle condition), systematically classified into 18 types using our scheme. Results demonstrate that all computed EPA values remain within theoretical bounds, confirming the classification's comprehensiveness. Through 5 classic particle movement simulations, we show that our method maintains continuous EPA variation across time steps - a marked improvement over PCM's characteristic discontinuities. Implementation within the CFD-DEM framework for single-particle sedimentation yields terminal velocities that closely match experimental data while ensuring smooth drag force transitions between fluid cells. Compared to PCM, the present method reduces the relative error in terminal settling velocity by approximately 43 %. Moreover, comparative studies of dual-particle sedimentation demonstrate our algorithm's superior performance relative to conventional PCM approaches. For Particle 1, the terminal vertical velocity predicted by the present method reduces the relative error by approximately 17 % compared to PCM. These advances significantly enhance simulation fidelity for particle-fluid interaction problems where cell-particle size ratios challenge traditional methods.

本研究解决了CFD-DEM模拟中的一个关键挑战：当单元尺寸超过颗粒尺寸时，流体网格单元的阻力准确分配。由于粒子质心的离散性，传统的粒子质心法在粒子跨越胞体边界时往往会导致阻力突变。为了克服这一限制，我们提出了一种新的算法，计算计算单元内粒子的有效投影面积（EPA）的解析解，与相对速度方向对齐。阻力然后按比例缩放根据这个EPA计算。本文给出了我们的算法的具体实现案例，重点关注细胞顶点驻留在粒子边界内的场景。为了确定EPA，我们引入了一种基于面向风表面关系的创新分类方法。广泛的验证涉及100,000个具有不同细胞-粒子相对位置的测试用例（所有测试用例都受顶点-粒子条件的约束），使用我们的方案系统地分为18种类型。结果表明，所有计算的EPA值都在理论范围内，证实了分类的全面性。通过5个经典的粒子运动模拟，我们表明我们的方法在时间步长上保持了连续的EPA变化，这是对PCM特征不连续性的显著改进。在单颗粒沉降的CFD-DEM框架内实现，可以产生与实验数据密切匹配的终端速度，同时确保流体单元之间的阻力平滑转换。与PCM方法相比，该方法将终端沉降速度的相对误差降低了约43%。此外，双粒子沉降的对比研究表明，我们的算法相对于传统的PCM方法具有优越的性能。对于粒子1，用该方法预测的终端垂直速度与PCM相比，相对误差降低了约17%。这些进展显著提高了颗粒-流体相互作用问题的模拟保真度，在这些问题上，细胞-颗粒尺寸比挑战了传统方法。

{"title":"Improved drag force calculation in CFD-DEM using coarse cell for dilute large-sized particles: Effective projected area for drag force distribution","authors":"Shen Zhang, Nan Gui, Yiyang Luo, Xingtuan Yang, Shengyao Jiang","doi":"10.1016/j.partic.2025.08.013","DOIUrl":"10.1016/j.partic.2025.08.013","url":null,"abstract":"<div><div>This study addresses a critical challenge in CFD-DEM simulations: the accurate assignment of drag force to fluid mesh cells when the cell size exceeds particle sizes. Traditional particle centroid method (PCM) approaches often lead to abrupt drag force variations as particles cross cell boundaries due to their discrete nature. To overcome this limitation, we propose a novel algorithm that computes an analytical solution for the effective projected area (EPA) of particles within computational cells, aligned with the relative velocity direction. The drag force is then proportionally scaled according to this EPA calculation. The paper presents a specific implementation case of our algorithm, focusing on scenarios where a cell vertex resides within a particle boundary. For EPA determination, we introduce an innovative classification approach based on face-windward surface relations. Extensive validation involved 100,000 test cases with varying cell-particle relative positions (all constrained by the vertex-in-particle condition), systematically classified into 18 types using our scheme. Results demonstrate that all computed EPA values remain within theoretical bounds, confirming the classification's comprehensiveness. Through 5 classic particle movement simulations, we show that our method maintains continuous EPA variation across time steps - a marked improvement over PCM's characteristic discontinuities. Implementation within the CFD-DEM framework for single-particle sedimentation yields terminal velocities that closely match experimental data while ensuring smooth drag force transitions between fluid cells. Compared to PCM, the present method reduces the relative error in terminal settling velocity by approximately 43 %. Moreover, comparative studies of dual-particle sedimentation demonstrate our algorithm's superior performance relative to conventional PCM approaches. For Particle 1, the terminal vertical velocity predicted by the present method reduces the relative error by approximately 17 % compared to PCM. These advances significantly enhance simulation fidelity for particle-fluid interaction problems where cell-particle size ratios challenge traditional methods.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"105 ","pages":"Pages 340-356"},"PeriodicalIF":4.3,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144988266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hydrodynamic characteristics of the bubble-induced three-phase inverse fluidized bed in NaCl aqueous solution system NaCl水溶液体系中气泡诱导三相反流化床的水动力特性

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology

Pub Date : 2025-08-29 DOI: 10.1016/j.partic.2025.08.015

Yicheng Deng , Shuya Shi , Keying Ma , Yuanyuan Shao , Jesse Zhu

Bubble-induced three-phase inverse fluidized bed (BIFB) has attracted significant attention in biological wastewater treatment due to its low energy consumption and high mass transfer efficiency. To extend the application in high-salinity wastewater treatment, a square BIFB was constructed to investigate the flow characteristics in different NaCl concentration systems, including flow regimes, fluidization transition gas velocities, bed expansion ratio, and average phase holdups. The flow regime changes in NaCl solution system are generally consistent with those in the pure water system. The fluidization transition gas velocities initially decrease and then increase as the NaCl concentration increases, with a minimum value observed at approximately 1 wt% NaCl solution. The average gas holdup in the NaCl solution system is significantly higher than in the pure water system and increases with the NaCl concentration. These results could provide basic data and theoretical support for reactor design and its industrial application in high-salinity wastewater treatment.

气泡诱导三相反流化床（BIFB）以其低能耗和高传质效率在生物废水处理中备受关注。为了扩大其在高盐度废水处理中的应用，构建了方形bib，研究了不同NaCl浓度体系下的流动特性，包括流态化过渡气速、床层膨胀比和平均相含率。NaCl溶液体系的流态变化与纯水体系的流态变化基本一致。随着NaCl浓度的增加，流化过渡气速度先减小后增大，在NaCl浓度约为1wt %时达到最小值。NaCl溶液体系的平均气含率显著高于纯水体系，且随NaCl浓度的增加而增加。研究结果可为高含盐废水处理反应器设计及工业应用提供基础数据和理论支持。

{"title":"Hydrodynamic characteristics of the bubble-induced three-phase inverse fluidized bed in NaCl aqueous solution system","authors":"Yicheng Deng , Shuya Shi , Keying Ma , Yuanyuan Shao , Jesse Zhu","doi":"10.1016/j.partic.2025.08.015","DOIUrl":"10.1016/j.partic.2025.08.015","url":null,"abstract":"<div><div>Bubble-induced three-phase inverse fluidized bed (BIFB) has attracted significant attention in biological wastewater treatment due to its low energy consumption and high mass transfer efficiency. To extend the application in high-salinity wastewater treatment, a square BIFB was constructed to investigate the flow characteristics in different NaCl concentration systems, including flow regimes, fluidization transition gas velocities, bed expansion ratio, and average phase holdups. The flow regime changes in NaCl solution system are generally consistent with those in the pure water system. The fluidization transition gas velocities initially decrease and then increase as the NaCl concentration increases, with a minimum value observed at approximately 1 wt% NaCl solution. The average gas holdup in the NaCl solution system is significantly higher than in the pure water system and increases with the NaCl concentration. These results could provide basic data and theoretical support for reactor design and its industrial application in high-salinity wastewater treatment.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"106 ","pages":"Pages 20-28"},"PeriodicalIF":4.3,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144989828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A particulate phase-field model for chemical-electrochemical dynamics of Li-ion intercalation in LiFePO4 LiFePO4中锂离子插层化学-电化学动力学的颗粒相场模型

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology

Pub Date : 2025-08-25 DOI: 10.1016/j.partic.2025.08.011

Ye Hu , Fang Cheng , Mati ur Rahman

We investigated a phase-field model incorporating chemical-electrochemical coupling in Li-ion battery materials, particularly LiFePO₄, without altering its olivine topology. This study emphasizes the anomalous diffusion dynamics of lithium ions within the crystal structure during electrochemical cycling. The model, featuring a diffusing interface, comprises two coupled nonlinear second-order parabolic equations. We validated that this model adheres to the principle of entropy increase and demonstrated that global solutions exist for the initial-boundary value problem. Simulation outcomes demonstrate consistency between lithium concentration evolution and interface motion with experimental results reported by research of Laffont.

我们研究了锂离子电池材料中包含化学-电化学耦合的相场模型，特别是LiFePO4，而不改变其橄榄石拓扑结构。本研究强调了电化学循环过程中锂离子在晶体结构内的异常扩散动力学。该模型以扩散界面为特征，由两个非线性二阶耦合抛物方程组成。我们验证了该模型符合熵增原理，并证明了初始边值问题存在全局解。模拟结果与Laffont研究报告的实验结果一致。

引用次数: 0

30-year scientific legacy and future of nanoparticles in next-generation cosmetic applications 30年的科学遗产和纳米粒子在下一代化妆品应用的未来

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology

Pub Date : 2025-08-23 DOI: 10.1016/j.partic.2025.08.012

Caroliny M. Santos , Isabel Cristina V. Santos , Thiago F. Santos , Raphael Lucas Jacinto Almeida , J.H.O. Nascimento

This study analyzes 30 years (1993–2023) of advancements in nanoparticle (NPs) use in cosmetics, mapping the shift from traditional cosmetics to cosmeceuticals. This transition integrates aesthetic and therapeutic benefits, driven by scientific innovation, consumer demand for multifunctional products, and sustainability. Cosmeceuticals, popularized by Albert Kligman, combine cosmetic and pharmaceutical properties. The 1990s introduced bioactive ingredients like alpha-hydroxy acids, while the 2000s emphasized natural, eco-friendly materials. Nanotechnology, prominent in the 2010s, introduced nanocarriers like liposomes and solid lipid NPs, enhancing skin penetration and targeted delivery for anti-aging, UV protection, and hair care. The cosmetics market grew from USD 532.43 billion in 2017 to a projected USD 805.61 billion by 2023, driven by nanocosmeceuticals. Recent trends focus on green synthesis using biodegradable materials like cellulose nanofibers and sustainable practices, exemplified by L’Oréal's zero plastic pollution goal by 2025. Regulatory uncertainties and nanotoxicity concerns remain, underscoring the need for safe, sustainable innovations to shape the industry's future.

本研究分析了30年来（1993-2023年）纳米颗粒（NPs）在化妆品中应用的进展，描绘了从传统化妆品到药妆的转变。在科学创新、消费者对多功能产品的需求和可持续性的推动下，这种转变整合了美学和治疗效益。药妆，由阿尔伯特·克利格曼推广，结合了化妆品和药物的特性。20世纪90年代引入了果酸等生物活性成分，而21世纪初则强调天然、环保的材料。纳米技术在2010年代尤为突出，它引入了纳米载体，如脂质体和固体脂质NPs，增强了皮肤渗透和靶向递送，用于抗衰老、防紫外线和护发。在纳米药妆品的推动下，化妆品市场从2017年的5324.3亿美元增长到2023年预计的8056.1亿美元。最近的趋势集中在使用纤维素纳米纤维等可生物降解材料和可持续实践的绿色合成上，例如欧莱雅集团到2025年实现零塑料污染的目标。监管的不确定性和纳米毒性问题仍然存在，这凸显了对安全、可持续创新的需求，以塑造该行业的未来。

{"title":"30-year scientific legacy and future of nanoparticles in next-generation cosmetic applications","authors":"Caroliny M. Santos , Isabel Cristina V. Santos , Thiago F. Santos , Raphael Lucas Jacinto Almeida , J.H.O. Nascimento","doi":"10.1016/j.partic.2025.08.012","DOIUrl":"10.1016/j.partic.2025.08.012","url":null,"abstract":"<div><div>This study analyzes 30 years (1993–2023) of advancements in nanoparticle (NPs) use in cosmetics, mapping the shift from traditional cosmetics to cosmeceuticals. This transition integrates aesthetic and therapeutic benefits, driven by scientific innovation, consumer demand for multifunctional products, and sustainability. Cosmeceuticals, popularized by Albert Kligman, combine cosmetic and pharmaceutical properties. The 1990s introduced bioactive ingredients like alpha-hydroxy acids, while the 2000s emphasized natural, eco-friendly materials. Nanotechnology, prominent in the 2010s, introduced nanocarriers like liposomes and solid lipid NPs, enhancing skin penetration and targeted delivery for anti-aging, UV protection, and hair care. The cosmetics market grew from USD 532.43 billion in 2017 to a projected USD 805.61 billion by 2023, driven by nanocosmeceuticals. Recent trends focus on green synthesis using biodegradable materials like cellulose nanofibers and sustainable practices, exemplified by L’Oréal's zero plastic pollution goal by 2025. Regulatory uncertainties and nanotoxicity concerns remain, underscoring the need for safe, sustainable innovations to shape the industry's future.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"105 ","pages":"Pages 288-314"},"PeriodicalIF":4.3,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144931724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modelling and optimization of ultra-fine copper sulphide grinding: A hybrid statistical and machine learning approach 超细硫化铜磨削的建模和优化：一种混合统计和机器学习方法

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology

Pub Date : 2025-08-22 DOI: 10.1016/j.partic.2025.08.010

Nkosilamandla Moyo, Tirivaviri Mamvura, Gwiranai Danha, Prasad Raghupatruni

As the demand for base metals continues to increase, the shift to beneficiating low-grade ores and secondary sources has been steadily increasing over the past decades. This study aimed at optimizing the beneficiation of low-grade copper sulphide ores by applying ultra-fine grinding to mechanically activate its mineral grain surfaces. As an energy intense process, this study sought to streamline the manner in which the milling media particle size impacts the operating conditions, for fine-tuning the process milling efficiency (P₈₀), and its specific energy consumption (SE). The intrinsic interaction behaviors of the operating conditions; milling speed, milling time and grinding media filling ratio, were uncovered through a hybrid modelling technique involving the response surface methodology, artificial neural network (ANN) and artificial-neuro-fuzzy-inference-system (ANFIS) approaches. Through this methodology, it was revealed that the baseline process parameter of dependence, to the rest in this study was the media filling ratio (%). At lower media filling ratios, it was noted that basically the milling speed did not bear much influence on the process performance, however, an inverse impact to the process performance was observed with increasing media filling ratio. For milling time, a direct proportionality was observed between it and media filling ratio, and its proportionality constant could be finely tuned as per set conditions. Optimization study led to adoption of the optimum conditions of media filling ratio, milling time and milling speed of 60 %, 1 h and 106 revolutions per minute (RPM) respectively. Upon optimizing the grinding extent to P₈₀ of 20 μm, a 24.45 % SE conservation was realized, basing on the traditional 10 μm of the Activox process. Validation of the hybrid models using a different sulphide ore drew the superiority of the ANFIS model for P₈₀ predictions, and that of ANN for SE predictions. This study addressed the need, particularly of small-scale miners, to effectively conduct mechanical activation without necessarily incurring expenditure on new milling equipment.

随着对贱金属的需求不断增加，在过去几十年中，向选矿低品位矿石和二次资源的转变一直在稳步增加。采用超细磨矿机械活化低品位硫化铜矿石颗粒表面，优化其选矿工艺。作为一个能量密集的过程，本研究试图简化铣削介质粒度影响操作条件的方式，以微调铣削效率（P80）及其比能耗（SE）。运行工况的内在相互作用行为；通过响应面法、人工神经网络（ANN）和人工神经模糊推理系统（ANFIS）方法的混合建模技术，揭示了磨矿速度、磨矿时间和磨矿介质填充比等参数。通过该方法发现，本研究中依赖的基线工艺参数为介质填充率（%）。在较低介质填充比下，铣削速度对工艺性能的影响基本不大，但随着介质填充比的增加，铣削速度对工艺性能的影响呈反比。对于磨矿时间，磨矿时间与介质填充比成正比关系，其比例常数可根据设定的条件进行微调。通过优化研究，确定了介质填充比、磨矿时间和磨矿速度分别为60%、1 h和106转/分的最佳条件。在传统的10 μm的Activox工艺的基础上，将磨削范围优化到P80为20 μm，实现了24.45%的SE节约。使用不同硫化物矿石对混合模型进行验证，得出了ANFIS模型对P80预测的优越性，而ANN模型对SE预测的优越性。这项研究解决了特别是小型采矿者的需要，即有效地进行机械活化，而不必花费新的碾磨设备。

{"title":"Modelling and optimization of ultra-fine copper sulphide grinding: A hybrid statistical and machine learning approach","authors":"Nkosilamandla Moyo, Tirivaviri Mamvura, Gwiranai Danha, Prasad Raghupatruni","doi":"10.1016/j.partic.2025.08.010","DOIUrl":"10.1016/j.partic.2025.08.010","url":null,"abstract":"<div><div>As the demand for base metals continues to increase, the shift to beneficiating low-grade ores and secondary sources has been steadily increasing over the past decades. This study aimed at optimizing the beneficiation of low-grade copper sulphide ores by applying ultra-fine grinding to mechanically activate its mineral grain surfaces. As an energy intense process, this study sought to streamline the manner in which the milling media particle size impacts the operating conditions, for fine-tuning the process milling efficiency (P<sub>80</sub>), and its specific energy consumption (SE). The intrinsic interaction behaviors of the operating conditions; milling speed, milling time and grinding media filling ratio, were uncovered through a hybrid modelling technique involving the response surface methodology, artificial neural network (ANN) and artificial-neuro-fuzzy-inference-system (ANFIS) approaches. Through this methodology, it was revealed that the baseline process parameter of dependence, to the rest in this study was the media filling ratio (%). At lower media filling ratios, it was noted that basically the milling speed did not bear much influence on the process performance, however, an inverse impact to the process performance was observed with increasing media filling ratio. For milling time, a direct proportionality was observed between it and media filling ratio, and its proportionality constant could be finely tuned as per set conditions. Optimization study led to adoption of the optimum conditions of media filling ratio, milling time and milling speed of 60 %, 1 h and 106 revolutions per minute (RPM) respectively. Upon optimizing the grinding extent to P<sub>80</sub> of 20 μm, a 24.45 % SE conservation was realized, basing on the traditional 10 μm of the Activox process. Validation of the hybrid models using a different sulphide ore drew the superiority of the ANFIS model for P<sub>80</sub> predictions, and that of ANN for SE predictions. This study addressed the need, particularly of small-scale miners, to effectively conduct mechanical activation without necessarily incurring expenditure on new milling equipment.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"106 ","pages":"Pages 29-44"},"PeriodicalIF":4.3,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Micro-mechanical analysis on the spreading of tungsten powder in electron beam powder bed fusion additive manufacturing 电子束粉末床熔融增材制造中钨粉扩散的微观力学分析

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology

Pub Date : 2025-08-22 DOI: 10.1016/j.partic.2025.08.008

Ju Wang , Haiyang Zhao , Zhe Liu , Dengzhi Yao , Meng Li , Shujun Li , Dechun Ren , Jian Wang , Xizhong An

Electron beam powder bed fusion (EB-PBF) enables the additive manufacturing of high-melting-point, reactive metals like tungsten. However, the quality of the powder bed is governed by the micro-mechanics of powder spreading, which remain unclear. In this work, the spreading of tungsten powder during EB-PBF process was numerically reproduced by three-dimensional discrete element method. Micro-mechanics (particle motion behaviors, evolution of contact forces and formation of force arches) of the powder spreading were analyzed under varying operating parameters (spreading velocity (V), spreading height (H_set)) and particle size distribution (PSD). Additionally, powder bed density ρ and surface roughness Ra were also evaluated. Results indicate that low H_set facilitates the formation of short-length, stable force arches in front of the recoater, hindering powder fall onto the substrate. At low V, the force arches undergo partial collapse and are subsequently restored by surrounding particles, enabling high-frequency, small-quantity powder deposition, which results in higher ρ and lower Ra. Conversely, at high V, force arches collapse completely and require longer rebuilding periods, leading to periodic powder deposition and large voids in the powder bed. Increasing PSD standard deviation facilitates the stable force arches by large particles, permitting small particle percolation, which reduces ρ and Ra.

电子束粉末床熔合（EB-PBF）使高熔点活性金属（如钨）的增材制造成为可能。然而，粉末床的质量是由粉末扩散的微观力学决定的，这一点尚不清楚。本文采用三维离散元法对EB-PBF过程中钨粉的扩散过程进行了数值模拟。分析了不同操作参数(扩散速度(V)、扩散高度（Hset）和粒径分布（PSD）下粉末扩散的微观力学（颗粒运动行为、接触力演化和力拱形成）。此外，还评估了粉末床密度ρ和表面粗糙度Ra。结果表明，低Hset有利于在涂层前形成短长度、稳定的力拱，阻碍粉末落到基体上。在低电压下，力弓发生部分坍塌，随后被周围的颗粒恢复，从而实现高频、小数量的粉末沉积，从而导致更高的ρ和更低的Ra。相反，在高V下，力拱完全坍塌，需要更长的重建周期，导致周期性粉末沉积和粉末床中的大空隙。增大PSD标准差有利于大颗粒形成稳定的力拱，允许小颗粒渗流，从而降低ρ和Ra。

{"title":"Micro-mechanical analysis on the spreading of tungsten powder in electron beam powder bed fusion additive manufacturing","authors":"Ju Wang , Haiyang Zhao , Zhe Liu , Dengzhi Yao , Meng Li , Shujun Li , Dechun Ren , Jian Wang , Xizhong An","doi":"10.1016/j.partic.2025.08.008","DOIUrl":"10.1016/j.partic.2025.08.008","url":null,"abstract":"<div><div>Electron beam powder bed fusion (EB-PBF) enables the additive manufacturing of high-melting-point, reactive metals like tungsten. However, the quality of the powder bed is governed by the micro-mechanics of powder spreading, which remain unclear. In this work, the spreading of tungsten powder during EB-PBF process was numerically reproduced by three-dimensional discrete element method. Micro-mechanics (particle motion behaviors, evolution of contact forces and formation of force arches) of the powder spreading were analyzed under varying operating parameters (spreading velocity (<em>V</em>), spreading height (<em>H</em><sub>set</sub>)) and particle size distribution (PSD). Additionally, powder bed density <em>ρ</em> and surface roughness <em>Ra</em> were also evaluated. Results indicate that low <em>H</em><sub>set</sub> facilitates the formation of short-length, stable force arches in front of the recoater, hindering powder fall onto the substrate. At low <em>V</em>, the force arches undergo partial collapse and are subsequently restored by surrounding particles, enabling high-frequency, small-quantity powder deposition, which results in higher <em>ρ</em> and lower <em>Ra</em>. Conversely, at high <em>V</em>, force arches collapse completely and require longer rebuilding periods, leading to periodic powder deposition and large voids in the powder bed. Increasing PSD standard deviation facilitates the stable force arches by large particles, permitting small particle percolation, which reduces <em>ρ</em> and <em>Ra.</em></div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"105 ","pages":"Pages 277-287"},"PeriodicalIF":4.3,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144916307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Discrete simulations of combustion dynamics in coal particles: Insights into heat and mass transfer mechanisms 煤颗粒燃烧动力学的离散模拟：对传热传质机制的洞察

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology

Pub Date : 2025-08-21 DOI: 10.1016/j.partic.2025.08.007

Li Dong , Shanwei Hu , Yufei Wang , Xinhua Liu , Wei Chen , Ying Ren

Coal remains a cornerstone of China's energy landscape, significantly contributing to primary energy production and consumption. This study investigates the combustion characteristics of coal particles using a discrete modeling approach to simulate the combustion behavior of single particles. The research reveals that larger particle sizes increase heat and mass transfer resistance, prolonging combustion duration, while higher ambient temperatures enhance convective heat transfer, accelerating combustion reactions. Additionally, the spatial distribution of inert cohesive beads significantly affects gas diffusion, with certain arrangements hindering gas release. The model is validated against current literature, demonstrating its capability to predict carbon conversion rates and combustion dynamics. These findings provide valuable insights into coal combustion mechanisms, offering a foundation for optimizing combustion processes and improving energy efficiency while addressing environmental concerns.

煤炭仍然是中国能源格局的基石，在一次能源生产和消费中发挥着重要作用。本研究采用离散建模方法模拟单颗粒的燃烧行为，研究了煤颗粒的燃烧特性。研究表明，颗粒尺寸越大，传热传质阻力增大，燃烧持续时间延长，而环境温度越高，对流换热增强，燃烧反应加速。此外，惰性内聚微珠的空间分布显著影响气体扩散，某些排列阻碍气体释放。根据现有文献验证了该模型，证明了其预测碳转化率和燃烧动力学的能力。这些发现为煤的燃烧机制提供了有价值的见解，为优化燃烧过程和提高能源效率提供了基础，同时解决了环境问题。

引用次数: 0

Application of design of experiments for optimizing solvent ratios in ceritinib spherical crystallization 实验设计在头孢替尼球形结晶中优化溶剂配比的应用

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology

Pub Date : 2025-08-21 DOI: 10.1016/j.partic.2025.08.009

Iva Zokić , Jasna Prlić Kardum , Mirta Sabol , Valentina Travančić

The granulometric properties of active pharmaceutical ingredients (APIs) have significance in the pharmaceutical industry because they affect the handling of powders and thus the efficiency of their production. Ceritinib, an anaplastic lymphoma kinase inhibitor used in the treatment of non-small cell lung cancer, exhibits platy crystals, which results in low flowability and compressibility and negatively affects its production and pharmaceutical application. Spherical crystallization is a promising method for improving the granulometric properties of APIs by transforming unfavorable particle shapes into a more favorable spherical form.

The aim of this research was to improve the granulometric properties of ceritinib through a combined spherical crystallization method in a system containing tetrahydrofuran as the solvent, water with polyvinylpyrrolidone as the antisolvent, and heptane as the bridging liquid. Experimental design was employed to examine and mathematically describe the influence of the solvent fractions in the selected system on the roundness of the obtained crystals and consequently their compressibility. Spherical crystals of ceritinib with high roundness and improved compressibility compared to powdered ceritinib were obtained. The enhanced powder characteristics facilitate the optimization of the production process, potentially minimizing the necessary number of process steps and increasing efficiency.

活性药物成分（api）的粒度特性在制药工业中具有重要意义，因为它们影响粉末的处理，从而影响其生产效率。Ceritinib是一种用于治疗非小细胞肺癌的间变性淋巴瘤激酶抑制剂，其呈板状晶体，导致流动性和可压缩性低，对其生产和制药应用产生负面影响。球形结晶是一种很有前途的方法，通过将不利的颗粒形状转变为更有利的球形来改善原料药的粒度特性。本研究以四氢呋喃为溶剂，聚乙烯吡罗烷酮为反溶剂，庚烷为桥接液，采用联合球形结晶法改善塞瑞替尼的颗粒性能。采用实验设计来检验和数学描述所选体系中溶剂馏分对所获得晶体的圆度及其可压缩性的影响。获得了高圆度的球形塞瑞替尼晶体，与粉末塞瑞替尼相比，其可压缩性有所提高。增强的粉末特性促进了生产过程的优化，潜在地减少了必要的工艺步骤数量并提高了效率。

{"title":"Application of design of experiments for optimizing solvent ratios in ceritinib spherical crystallization","authors":"Iva Zokić , Jasna Prlić Kardum , Mirta Sabol , Valentina Travančić","doi":"10.1016/j.partic.2025.08.009","DOIUrl":"10.1016/j.partic.2025.08.009","url":null,"abstract":"<div><div>The granulometric properties of active pharmaceutical ingredients (APIs) have significance in the pharmaceutical industry because they affect the handling of powders and thus the efficiency of their production. Ceritinib, an anaplastic lymphoma kinase inhibitor used in the treatment of non-small cell lung cancer, exhibits platy crystals, which results in low flowability and compressibility and negatively affects its production and pharmaceutical application. Spherical crystallization is a promising method for improving the granulometric properties of APIs by transforming unfavorable particle shapes into a more favorable spherical form.</div><div>The aim of this research was to improve the granulometric properties of ceritinib through a combined spherical crystallization method in a system containing tetrahydrofuran as the solvent, water with polyvinylpyrrolidone as the antisolvent, and heptane as the bridging liquid. Experimental design was employed to examine and mathematically describe the influence of the solvent fractions in the selected system on the roundness of the obtained crystals and consequently their compressibility. Spherical crystals of ceritinib with high roundness and improved compressibility compared to powdered ceritinib were obtained. The enhanced powder characteristics facilitate the optimization of the production process, potentially minimizing the necessary number of process steps and increasing efficiency.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"105 ","pages":"Pages 249-258"},"PeriodicalIF":4.3,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144916435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mixing performance for wet and sticky bulk materials in a vertical blender using DEM simulation 基于DEM模拟的湿性和粘性散装物料在立式搅拌器中的混合性能

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology

Pub Date : 2025-08-20 DOI: 10.1016/j.partic.2025.08.004

Jie Li , Yuanqiang Tan , Shiyan Yan , Sunsheng Zhou , Jiangtao Zhang

Wet and sticky bulk materials exhibit poor flowability during the mixing process, which prevents adequate contact between dry and wet particles. This results in uneven moisture distribution and deterioration in the mixing system. To address these issues, the mixing process of viscous concrete was focused on a vertical blender. A comprehensive investigation into mixing mechanisms and particles flow patterns were conducted using the discrete element method (DEM). The accuracy of the contact parameters in DEM was calibrated through repose angle and validated by torques tested in a custom-built mixing platform. And then, the effects of moisture content, filling level, rotational speed, and inclined angle were systematically investigated with respect to key mixing metrics: the relative standard deviation (RSD), coordination number (CN), segregation index (SI) of wet particles, as well as liquid mass. The results indicated that when the moisture content is 8 %, filling level is 50 %, and rotational speed is more than 60 rpm, the CN and mixing efficiency are acceptable, and the RSD and SI are low, thereby improving the mixing quality. The convective motion was revealed as the dominant flow regime through statistical quantification of diffusion coefficients and Peclet numbers. Finally, Box-Behnken Design was employed to develop quadratic polynomial models for RSD, CN, and SI, which demonstrated strong accuracy in predicting mixing performance and enabled systematic optimization of critical process parameters.

在混合过程中，湿的和粘性的大块材料表现出较差的流动性，这阻碍了干湿颗粒之间的充分接触。这将导致混合系统中的水分分布不均匀和劣化。为了解决这些问题，粘性混凝土的搅拌过程集中在一个垂直搅拌机上。采用离散元法（DEM）对混合机制和颗粒流动模式进行了全面的研究。通过休养角对DEM中接触参数的精度进行了标定，并在定制的混合平台上进行了扭矩测试。然后，系统考察了含水率、填充水平、转速和倾斜角度对湿颗粒相对标准偏差（RSD）、配位数（CN）、偏析指数（SI）和液体质量等关键混合指标的影响。结果表明，当水分含量为8%，填充量为50%，转速大于60 rpm时，CN和混合效率可接受，RSD和SI较低，从而提高了混合质量。通过对扩散系数和佩莱特数的统计量化，揭示了对流运动是主要的流动形式。最后，利用Box-Behnken Design建立了RSD、CN和SI的二次多项式模型，该模型在预测混合性能方面具有很强的准确性，并能够对关键工艺参数进行系统优化。

{"title":"Mixing performance for wet and sticky bulk materials in a vertical blender using DEM simulation","authors":"Jie Li , Yuanqiang Tan , Shiyan Yan , Sunsheng Zhou , Jiangtao Zhang","doi":"10.1016/j.partic.2025.08.004","DOIUrl":"10.1016/j.partic.2025.08.004","url":null,"abstract":"<div><div>Wet and sticky bulk materials exhibit poor flowability during the mixing process, which prevents adequate contact between dry and wet particles. This results in uneven moisture distribution and deterioration in the mixing system. To address these issues, the mixing process of viscous concrete was focused on a vertical blender. A comprehensive investigation into mixing mechanisms and particles flow patterns were conducted using the discrete element method (DEM). The accuracy of the contact parameters in DEM was calibrated through repose angle and validated by torques tested in a custom-built mixing platform. And then, the effects of moisture content, filling level, rotational speed, and inclined angle were systematically investigated with respect to key mixing metrics: the relative standard deviation (<em>RSD</em>), coordination number (<em>CN</em>), segregation index (<em>SI</em>) of wet particles, as well as liquid mass. The results indicated that when the moisture content is 8 %, filling level is 50 %, and rotational speed is more than 60 rpm, the <em>CN</em> and mixing efficiency are acceptable, and the <em>RSD</em> and <em>SI</em> are low, thereby improving the mixing quality. The convective motion was revealed as the dominant flow regime through statistical quantification of diffusion coefficients and Peclet numbers. Finally, Box-Behnken Design was employed to develop quadratic polynomial models for <em>RSD</em>, <em>CN</em>, and <em>SI</em>, which demonstrated strong accuracy in predicting mixing performance and enabled systematic optimization of critical process parameters.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"105 ","pages":"Pages 229-248"},"PeriodicalIF":4.3,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144911772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unraveling multi-parameter coupling dynamics and building a machine learning-based predictive model for viscous dissipation rate in pin-type stirred mills 解析多参数耦合动力学，建立基于机器学习的针式搅拌磨粘滞耗散率预测模型

IF 4.3 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology

Pub Date : 2025-08-20 DOI: 10.1016/j.partic.2025.08.006

Shengdong Li , Dexi Wang , Honglei Yu , Jinyuan Guo , Gong Chen , Lin Fan

The rod and pin stirred mill is a key device for micron-sized powder production, yet the quantitative understanding of its grinding mechanism under multi-parameter coupling remains insufficient. This study develops a coupled flow field model based on computational fluid dynamic to investigate how agitator diameter, shaft diameter, and rotational speed influence viscous dissipation. Results reveal a positive correlation between these parameters and viscous dissipation rate, following a power-law relationship. Specifically, the agitator diameter shows a two-stage linear effect, while the shaft diameter exhibits Gaussian-type nonlinear growth. Numerical simulation combined with machine learning enables sensitivity analysis, indicating that rotational speed has the most significant impact, followed by shaft diameter and agitator diameter. The Gradient Boosting model demonstrates the highest prediction accuracy. These findings provide a quantitative basis for the engineering design of high-performance stirred mills.

杆销搅拌磨是微米级粉体生产的关键设备，但对其多参数耦合下的磨矿机理的定量认识还不够。本文建立了基于计算流体力学的耦合流场模型，研究了搅拌器直径、轴径和转速对粘性耗散的影响。结果表明，这些参数与粘性耗散率呈正相关，并遵循幂律关系。其中，搅拌器直径呈两级线性增长，轴直径呈高斯型非线性增长。数值模拟结合机器学习进行灵敏度分析，转速影响最大，轴径次之，搅拌器直径次之。梯度增强模型的预测精度最高。研究结果为高性能搅拌磨的工程设计提供了定量依据。

{"title":"Unraveling multi-parameter coupling dynamics and building a machine learning-based predictive model for viscous dissipation rate in pin-type stirred mills","authors":"Shengdong Li , Dexi Wang , Honglei Yu , Jinyuan Guo , Gong Chen , Lin Fan","doi":"10.1016/j.partic.2025.08.006","DOIUrl":"10.1016/j.partic.2025.08.006","url":null,"abstract":"<div><div>The rod and pin stirred mill is a key device for micron-sized powder production, yet the quantitative understanding of its grinding mechanism under multi-parameter coupling remains insufficient. This study develops a coupled flow field model based on computational fluid dynamic to investigate how agitator diameter, shaft diameter, and rotational speed influence viscous dissipation. Results reveal a positive correlation between these parameters and viscous dissipation rate, following a power-law relationship. Specifically, the agitator diameter shows a two-stage linear effect, while the shaft diameter exhibits Gaussian-type nonlinear growth. Numerical simulation combined with machine learning enables sensitivity analysis, indicating that rotational speed has the most significant impact, followed by shaft diameter and agitator diameter. The Gradient Boosting model demonstrates the highest prediction accuracy. These findings provide a quantitative basis for the engineering design of high-performance stirred mills.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"105 ","pages":"Pages 315-324"},"PeriodicalIF":4.3,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144931725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0