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Positron Emission Projection Imaging: A technique for concentration field measurements in opaque industrial systems 正电子发射投影成像:不透明工业系统中的浓度场测量技术
IF 4.1 2区 材料科学 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-07-31 DOI: 10.1016/j.partic.2024.07.009
Roberto Hart-Villamil , Jack Sykes , Andy Ingram , Christopher R.K. Windows-Yule , Santosh Kumar Gupta

A novel Positron Emission Projection Imaging (PEPI) algorithm designed to compute the plane-projected spatial distribution of radiolabelled materials without the need for collimation is introduced. By leveraging improved data efficiency, we have achieved a technique with enhanced spatial resolution and temporal resolution compared to previous PEPI algorithms. Validation of this algorithm was conducted using synthetic data generated from a digital twin of a PET scanner, demonstrating its accuracy for practical applications. The industrial advantage of this novel algorithm was applied in the imaging of laminar flow mixing within a ploughshare mixer, with the experimental results compared against those obtained from validated computational fluid dynamics (CFD) models. This comparison highlights an important use case for PEPI as a robust validation tool for CFD simulations, crucial for enhancing industrial processes. PEPI, which uses deeply penetrating gamma-photons, is now capable of imaging opaque fluids and solids in industrial casing. Future directions for this work include further algorithmic refinements and expanding its application across various industrial systems, establishing PEPI as a robust tool for in-depth industrial process analysis. The advancements presented here allow for optimized mixer design and enhanced process efficiency, extending the frontiers of tomographic imaging in industrial applications.

本文介绍了一种新型正电子发射投影成像(PEPI)算法,旨在计算放射性标记材料的平面投影空间分布,而无需准直。与以前的 PEPI 算法相比,通过提高数据效率,我们实现了一种具有更高的空间分辨率和时间分辨率的技术。我们使用正电子发射计算机断层扫描仪数字孪生系统生成的合成数据对该算法进行了验证,证明了它在实际应用中的准确性。这种新型算法的工业优势被应用于犁铧混合器内层流混合的成像,并将实验结果与经过验证的计算流体动力学(CFD)模型获得的结果进行了比较。这种比较突出了 PEPI 作为 CFD 模拟的强大验证工具的重要用例,对改进工业流程至关重要。PEPI 使用深穿透伽马光子,现在能够对工业套管中不透明的流体和固体进行成像。这项工作的未来发展方向包括进一步完善算法,并将其应用扩展到各种工业系统,将 PEPI 打造成深入工业流程分析的强大工具。本文介绍的先进技术可以优化混合器设计,提高工艺效率,拓展工业应用中断层成像的前沿领域。
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引用次数: 0
Properties, hazards and valuable metal recovery technologies of red mud: A review 赤泥的性质、危害和有价金属回收技术:综述
IF 4.1 2区 材料科学 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-07-27 DOI: 10.1016/j.partic.2024.07.010
Peixin Du , Peng Wang , Xueqian Zhang, Guangwu Wen, Yishan Wang

This review presents a summary of the research conducted thus far on the recovery of various types of valuable metals from red mud. The composition, properties, environmental hazards, and current status of comprehensive utilization of red mud were studied. A number of studies have been conducted on the use of red mud as a modifying additive for cement, the development of various catalysts based on red mud, and the recovery of various valuable metals from red mud. Furthermore, we examine several techniques for extracting various types of valuable metals from red mud, including pyrometallurgical recovery, wet leaching recovery, and emerging biobased technology recovery. We investigate the underlying principles, processes, research progress, and the potential for industrial application of these methods, and assess the advantages and disadvantages of each from the perspectives of economic and environmental benefits. Although these methods have certain disadvantages, in general, the recovery of various types of valuable metals from red mud is an effective way to solve the problem of red mud and the supply of metal raw materials. In conclusion, this paper presents an overview of the current state of red mud development and utilization, as well as the various methods employed for the recovery of valuable metals from red mud.

本综述概述了迄今为止关于从赤泥中回收各种有价金属的研究。对赤泥的成分、性质、环境危害和综合利用现状进行了研究。对赤泥作为水泥改性添加剂的使用、基于赤泥的各种催化剂的开发以及从赤泥中回收各种有价金属进行了大量研究。此外,我们还研究了从赤泥中提取各类有价金属的几种技术,包括火法冶金回收、湿法浸出回收和新兴的生物基技术回收。我们研究了这些方法的基本原理、工艺、研究进展和工业应用潜力,并从经济和环境效益的角度评估了每种方法的优缺点。虽然这些方法都有一定的缺点,但总的来说,从赤泥中回收各种有价金属是解决赤泥和金属原材料供应问题的有效途径。总之,本文概述了赤泥开发利用的现状,以及从赤泥中回收有价金属的各种方法。
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引用次数: 0
DEM simulation and characterization of copper and iron powders fabricated by ball milling 球磨法制备铜铁粉的 DEM 模拟与表征
IF 4.1 2区 材料科学 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-07-27 DOI: 10.1016/j.partic.2024.07.011
Khulan Uranchimeg , Battsetseg Jargalsaikhan , Lee Sang Eui , Heekyu Choi

In this study, the particle morphology, and size changes in copper and iron powders were investigated by using a high-energy ball mill under the same experimental conditions. The particle sizes and morphologies of the powders were examined using a particle size analyzer and scanning electron microscopy (SEM). We also used the discrete element method (DEM) to analyze the ball impaction and the shear energy during the ball milling process. It was discovered that the quantity of milling balls and rotational speed had a major impact on energy dissipation through heat and plastic deformation as well as milling efficiency. The characteristic (particle morphology and size) of the iron and copper powder were differently changed under the same experimental conditions, shear energy, and ball impaction. When the particle sizes of copper and iron powder were compared under the same experimental conditions, the copper particle size increased from 21.6 μm to 280 μm, resulting in particle agglomeration, while the iron powder particle size decreased from 154 μm to 4.35 μm.

本研究在相同的实验条件下,使用高能球磨机研究了铜粉和铁粉的颗粒形态和粒度变化。使用粒度分析仪和扫描电子显微镜(SEM)检测了粉末的粒度和形态。我们还使用离散元素法(DEM)分析了球磨过程中球的撞击和剪切能量。结果发现,研磨球的数量和转速对通过热量和塑性变形进行的能量耗散以及研磨效率有重大影响。在相同的实验条件、剪切能量和球的撞击力下,铁粉和铜粉的特性(颗粒形态和尺寸)发生了不同的变化。在相同的实验条件下比较铜粉和铁粉的粒度,铜粉的粒度从 21.6 μm 增加到 280 μm,导致颗粒团聚,而铁粉的粒度从 154 μm 减小到 4.35 μm。
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引用次数: 0
Room-temperature hydrogen adsorption in Pd nanoparticle decorated UiO-66-NH2 via spillover 通过溢出效应在钯纳米粒子装饰的 UiO-66-NH2 中吸附室温氢气
IF 4.1 2区 材料科学 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-07-23 DOI: 10.1016/j.partic.2024.07.008
Jingchuan Wang, Junhong Luo, Yong Yao, Jiangfeng Song, Yan Shi

To improve room-temperature hydrogen storage, palladium (Pd) nanoparticles were innovatively decorated by carbon bridge onto the amino-group functioned Zr-terephthalate metal-organic framework (MOF) UiO-66 to reduce the diffusion energy barrier and then improve the hydrogen spillover effect. Powder X-ray diffraction shows broad Pd peak and retained UiO-66-NH2 integrity after Pd decoration. The hydrogen uptake capacity show that UiO-66-NH2-Pd exhibits best hydrogen storage performance than UiO-66-NH2 and pristine UiO-66. The hydrogen up taken in Pd decorated UiO-66 (UiO-66-NH2-1Pd) was close to 4 wt% under 20 MPa at room temperature. Density functional theory (DFT) calculations show that hydrogen adsorption energy of UiO-66-NH2-Pd was −0.5897 eV, which was much lower than that of UiO-66-NH2 (−0.3716 eV) and UiO-66 (−0.2975 eV). Ultimately, Pd decorated NH2 group functioned UiO-66 enable improve storage capacities through hydrogen spillover under ambient conditions which could satisfy the demand for sustainable energy, especially for the long-term storage energy media.

为改善室温储氢,创新性地将纳米钯(Pd)粒子通过碳桥装饰到具有氨基功能的对苯二甲酸锌金属有机框架(MOF)UiO-66 上,以降低扩散能垒,进而改善氢溢出效应。粉末 X 射线衍射显示出宽阔的钯峰,并保留了钯装饰后 UiO-66-NH 的完整性。氢吸收能力表明,与 UiO-66-NH 和原始 UiO-66 相比,UiO-66-NH-Pd 具有最佳的储氢性能。在室温 20 兆帕下,钯装饰 UiO-66(UiO-66-NH-1Pd)的氢吸收率接近 4 wt%。密度泛函理论(DFT)计算表明,UiO-66-NH-Pd 的氢吸附能为 -0.5897 eV,远低于 UiO-66-NH 的 -0.3716 eV 和 UiO-66 的 -0.2975 eV。最终,Pd 修饰 NH 基团的 UiO-66 能够在环境条件下通过氢溢出提高存储容量,从而满足对可持续能源的需求,尤其是对长期存储能源介质的需求。
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引用次数: 0
Particle segregation mechanism of S–D system in a rotating drum 旋转滚筒中 S-D 系统的颗粒分离机制
IF 4.1 2区 材料科学 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-07-20 DOI: 10.1016/j.partic.2024.07.007
Erliang Xiao , Wei Zhang , Zhipeng Chi , Ran Li , Hui Yang

Complex segregation occurs in a binary particle system with differing particle sizes and densities, particularly when the larger particles are heavier (S–D system, i.e., size minus density system). Predicting the segregation pattern driven by multiple mechanisms simultaneously is often challenging. This study explores the segregation mechanisms in a quasi-2D circular drum containing a S–D system, realizing a transition between the S-core and Core-and-band patterns by adjusting the drum rotation speed. During the transition of the segregation pattern, only the S-core pattern chiefly driven by the percolation mechanism is initially observed. As the rotation speed increases, the buoyancy mechanism and particle diffusion gradually strengthen, jointly driving the formation of the Core-and-band pattern. A dimensionless strength ratio, λ=H/h, where H and h respectively represent the diffusion and buoyancy strengths at length scales, is introduced to elucidate this transition. The Core-and-band pattern emerges when λ reached 1.4.

在颗粒大小和密度不同的二元颗粒体系中会发生复杂的偏析,尤其是当较大的颗粒较重时(S-D 系统,即大小减去密度系统)。预测由多种机制同时驱动的偏析模式往往具有挑战性。本研究探索了包含 S-D 系统的准二维圆桶中的偏析机制,通过调整圆桶转速实现了 S 核心模式和核心带模式之间的过渡。在偏析模式的过渡过程中,最初只观察到主要由渗流机制驱动的 S 核模式。随着转速的增加,浮力机制和颗粒扩散逐渐加强,共同推动了核带模式的形成。为了阐明这一转变,引入了一个无量纲强度比 λ=H/h,其中 H 和 h 分别代表长度尺度上的扩散强度和浮力强度。当 λ 达到 1.4 时,核带模式出现。
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引用次数: 0
Reconstruction of particle distribution for tomographic particle image velocimetry based on unsupervised learning method 基于无监督学习方法的断层粒子图像测速仪粒子分布重构
IF 4.1 2区 材料科学 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-07-18 DOI: 10.1016/j.partic.2024.06.016
Duanyu Zhang , Haoqin Huang , Wu Zhou , Mingjun Feng , Dapeng Zhang , Limin Gao

The development of deep learning has inspired some new methods to solve the 3D reconstruction problem for Tomographic Particle Image Velocimetry (Tomo-PIV). However, the supervised learning method requires a large number of data with ground truth as training information, which is very difficult to gather from experiments. Although synthetic datasets can be used as alternatives, they are still not exactly the same with the real-world experimental data. In this paper, an Unsupervised Reconstruction Technique based on U-net (UnRTU) is proposed to reconstruct volume particle distribution explicitly. Instead of using ground truth data, a projection function is used as an unsupervised loss function for network training to reconstruct particle distribution. The UnRTU was compared with some traditional algebraic reconstruction algorithms and supervised learning method using synthetic data under different particle density and noise level. The results indicate that UnRTU outperforms these traditional approaches in both reconstruction quality and noise robustness, and is comparable to the supervised learning methods AI-PR. For experimental tests, particles dispersed in cured epoxy resin are moved by an electric rail with a certain speed to obtain the ground truth data of particle velocity. Compared with other algorithms, the reconstructed particle distribution by UnRTU has the best reconstruction fidelity. And the accuracy of the 3D velocity field estimated by UnRTU is 12.9% higher than that from the traditional MLOS-MART algorithm. It demonstrates significant potential and advantages for UnRTU in 3D reconstruction of particle distribution. Finally, UnRTU was successfully applied to the high-speed planar cascade airflow field, demonstrating its applicability for measuring complex fluid flow fields at higher particle density.

深度学习的发展启发了一些新方法来解决断层粒子图像测速仪(Tomo-PIV)的三维重建问题。然而,监督学习方法需要大量具有地面实况的数据作为训练信息,而这很难从实验中收集到。虽然可以使用合成数据集作为替代,但它们与真实世界的实验数据仍不完全相同。本文提出了一种基于 U 网(UnRTU)的无监督重构技术,以明确重构体积粒子分布。它不使用地面实况数据,而是使用投影函数作为网络训练的无监督损失函数来重建粒子分布。在不同颗粒密度和噪声水平下,使用合成数据将 UnRTU 与一些传统代数重建算法和监督学习方法进行了比较。结果表明,UnRTU 在重建质量和噪声鲁棒性方面都优于这些传统方法,并与监督学习方法 AI-PR 相当。在实验测试中,分散在固化环氧树脂中的粒子通过一定速度的电动轨道移动,以获得粒子速度的地面实况数据。与其他算法相比,UnRTU 重建的粒子分布具有最好的重建保真度。与传统的 MLOS-MART 算法相比,UnRTU 所估计的三维速度场的精确度高出 12.9%。这证明了 UnRTU 在粒子分布三维重建方面的巨大潜力和优势。最后,UnRTU 成功应用于高速平面级联气流场,证明了它适用于测量颗粒密度较高的复杂流体流场。
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引用次数: 0
Theoretical study on the synergistic mechanism of Fe–Mn in sodium-ion batteries 钠离子电池中铁锰协同机制的理论研究
IF 4.1 2区 材料科学 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-07-16 DOI: 10.1016/j.partic.2024.07.006
Yang You, Mingliang Yuan

This article conducts first-principles calculations to initially explore the construction of two configurations, NaFeO2 (NFO) and NaMnO2 (NMO), and studies the mixing enthalpies under different Fe–Mn ratios. The results indicate that NaFe3/8Mn5/8O2 (NFMO) exhibits the most thermodynamically stable structure. Subsequent calculations on the mixing enthalpies and volume changes during the sodium extraction process for NFO, NMO, and NFMO configurations are presented, along with the partial density of states (PDOS) and Bader charges of transition metals (TM) and oxygen. These calculations reveal the synergistic mechanism of Fe and Mn. Fe and Mn can engage in more complex electron exchanges during sodium extraction, optimizing the internal electron density distribution and overall charge balance, thereby stabilizing the crystal structure and reducing the migration of Fe3+ to the sodium layers during deep sodium extraction. The interaction between Fe’s 3d electrons and Mn’s 3d electrons through the shared oxygen atoms’ 2p orbitals occurs in the Fe–Mn–O network. This interaction can lead to a rebalancing of the electron density around Mn³⁺ atoms, mitigating the asymmetric electron density distribution caused by the d4 configuration of the lone Mn³⁺ and suppressing the Jahn-Teller effect of Mn3+. Moreover, the synergistic effects between Fe and Mn can provide a more balanced charge distribution, reducing extreme changes to the charge state of oxygen atoms and decreasing the irreversible oxygen release caused by anionic redox reactions during deep sodium extraction, thereby enhancing the material’s stability. This in-depth study of the interaction mechanism at the microscopic level when co-doping Fe and Mn offers valuable insights for the rational design and development of high-performance cathode materials.

本文通过第一性原理计算,初步探索了 NaFeO2 (NFO) 和 NaMnO2 (NMO) 两种构型的构造,并研究了不同铁-锰比例下的混合焓。结果表明,NaFe3/8Mn5/8O2(NFMO)呈现出热力学上最稳定的结构。随后对 NFO、NMO 和 NFMO 构型在钠萃取过程中的混合焓和体积变化,以及过渡金属 (TM) 和氧的部分状态密度 (PDOS) 和 Bader 电荷进行了计算。这些计算揭示了铁和锰的协同作用机制。在钠萃取过程中,Fe 和 Mn 可以进行更复杂的电子交换,优化内部电子密度分布和整体电荷平衡,从而稳定晶体结构,减少深层钠萃取过程中 Fe3+ 向钠层的迁移。在 Fe-Mn-O 网络中,Fe 的 3d 电子和 Mn 的 3d 电子通过共享氧原子的 2p 轨道发生相互作用。这种相互作用可导致 Mn³⁺ 原子周围电子密度的重新平衡,减轻孤态 Mn³⁺ 的 d4 构型造成的不对称电子密度分布,并抑制 Mn3+ 的 Jahn-Teller 效应。此外,Fe 和 Mn 之间的协同效应可以提供更均衡的电荷分布,减少氧原子电荷状态的极端变化,降低深度提钠过程中阴离子氧化还原反应引起的不可逆氧释放,从而提高材料的稳定性。对铁和锰共掺杂时微观层面相互作用机理的深入研究,为高性能阴极材料的合理设计和开发提供了宝贵的启示。
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引用次数: 0
Particle size distribution in a multi-zone circulating fluidized bed polymerization reactor 多区循环流化床聚合反应器中的粒度分布
IF 4.1 2区 材料科学 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-07-16 DOI: 10.1016/j.partic.2024.07.005
Mohammadhossein Hadadiyan , Navid Mostoufi , Reza Marandi

This research focuses on modeling a multi-zone circulating reactor (MZCR) in the polypropylene production process. In these reactors, designed for polyolefin production, small catalyst particles (20–300 μm) initiate polymerization in the presence of monomer gas. The reactor consists of two main regions: the riser and the downer. The riser operates in the fast fluidization and the downer is in the moving bed regime. Employing the two-fluid model with the Eulerian-Eulerian approach, the dynamics of both solid and gas phases were modeled by applying Newton's laws of motion and assuming spherical particles. The population balance of particles within the reactor was also coupled with the equations of motion. The simultaneous solution of these equations provides valuable insights into particle and fluid behavior, revealing trends such as the growth of polymer particles. Furthermore, the impact of various operating conditions was explored. This study also examined the effects of design parameters (gas inlet velocity, average inlet diameter, and temperature) on the system performance. For instance, it was shown that in the case where the solid circulation flux is 30 kg/(m2 s) the velocity of particles in the bed increases from 0.4 at the inlet to 1.1 m/s in the fully developed zone, when it is 43 kg/(m2 s) the velocity of particles increases from 0.3 to 1.4 m/s, and when it is 55 kg/(m2 s), it is increased from 0.22 to 1.5 m/s. Additionally, trends in particle size distribution based on temperature adjustments were revealed. This study showed that higher temperatures accelerate the polymerization reaction rate, promoting faster growth kinetics and the formation of larger particles.

本研究的重点是对聚丙烯生产过程中的多区循环反应器(MZCR)进行建模。在这种专为聚烯烃生产设计的反应器中,小催化剂颗粒(20-300 μm)在单体气体的存在下引发聚合反应。反应器由两个主要区域组成:上升器和下降器。立管在快速流化状态下运行,而下流器则在移动床状态下运行。采用欧拉-欧拉方法的双流体模型,通过应用牛顿运动定律并假设颗粒为球形来模拟固相和气相的动力学。反应器内颗粒的数量平衡也与运动方程相结合。通过同时求解这些方程,可以深入了解颗粒和流体的行为,揭示聚合物颗粒生长等趋势。此外,还探讨了各种操作条件的影响。这项研究还考察了设计参数(气体入口速度、平均入口直径和温度)对系统性能的影响。例如,研究表明,在固体循环通量为 30 kg/(m2 s) 的情况下,床层中颗粒的速度从入口处的 0.4 米/秒增加到充分发展区的 1.1 米/秒;当固体循环通量为 43 kg/(m2 s) 时,颗粒的速度从 0.3 米/秒增加到 1.4 米/秒;当固体循环通量为 55 kg/(m2 s) 时,颗粒的速度从 0.22 米/秒增加到 1.5 米/秒。此外,还发现了根据温度调整的粒度分布趋势。这项研究表明,温度越高,聚合反应速率越快,促进了更快的生长动力学,并形成了更大的颗粒。
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引用次数: 0
Antibacterial properties of cerium oxide nanoparticles: Recent progresses and future challenges 纳米氧化铈的抗菌特性:最新进展与未来挑战
IF 4.1 2区 材料科学 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-07-14 DOI: 10.1016/j.partic.2024.06.017
Heishu Zheng , Jiajing Tang , Yanhua Wei , Xi Deng , Yingjuan Zhang , Xiangyu Ma , Xudong Jiang , Zhi Ping Xu , Hongbing Liao

Use of cerium oxide nanoparticles (CeO2 NPs) to optimize management of resistant microorganisms has received increasing attention due to non-specific activity of inorganic antibacterial agents. Understanding the mechanism of action is essential to elucidating the antibacterial activity of CeO2 NPs against bacteria. Therefore, this review aims to summarize the antibacterial mechanisms of CeO2 NPs and correlate the structural and physicochemical properties of CeO2 NPs to their antibacterial activity. We further summarize the strategies for the improvement of the antibacterial performance of CeO2 NPs and provide our opinions for future challenges as a conclusion.

由于无机抗菌剂的非特异性活性,使用氧化铈纳米粒子(CeO2 NPs)来优化抗药性微生物的管理已受到越来越多的关注。要阐明 CeO2 NPs 对细菌的抗菌活性,了解其作用机制至关重要。因此,本综述旨在总结 CeO2 NPs 的抗菌机制,并将 CeO2 NPs 的结构和理化性质与其抗菌活性联系起来。我们进一步总结了提高 CeO2 NPs 抗菌性能的策略,并对未来的挑战提出了自己的看法,作为结论。
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引用次数: 0
A reduced model for particle calcination for use in DEM/CFD simulations 用于 DEM/CFD 模拟的颗粒煅烧简化模型
IF 4.1 2区 材料科学 Q2 ENGINEERING, CHEMICAL Pub Date : 2024-07-14 DOI: 10.1016/j.partic.2024.07.004
Lucas Mieg , Torben Bergold , Enric Illana Mahiques , Viktor Scherer , Martin Mönnigmann

We treat the accurate simulation of the calcination reaction in particles, where the particles are large and, thus, the inner-particle processes must be resolved. Because these processes need to be described with coupled partial differential equations (PDEs) that must be solved numerically, the computation times for a single particle are too high for use in simulations that involve many particles. Simulations of this type arise when the Discrete Element Method (DEM) is combined with Computational Fluid Dynamics (CFD) to investigate industrial systems such as quicklime production in lime shaft kilns.

We show that, based on proper orthogonal decomposition and Galerkin projection, reduced models can be derived for single particles that provide the same spatial and temporal resolution as the original PDE models at a considerably reduced computational cost. Replacing the finite volume particle models with the reduced models results in an overall reduction of the reactor simulation time by about 40% for the sample system treated here.

我们对粒子中的煅烧反应进行了精确模拟,由于粒子较大,因此必须解决粒子内部过程的问题。由于这些过程需要用必须数值求解的耦合偏微分方程(PDE)来描述,因此单个粒子的计算时间过长,无法用于涉及许多粒子的模拟。当离散元素法(DEM)与计算流体动力学(CFD)相结合来研究石灰窑中的生石灰生产等工业系统时,就会出现此类模拟。
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引用次数: 0
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