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At least 55 records · Page 3

Discrete element modeling of granular hopper flow of irregular-shaped deformable particles

Many natural and engineered granular materials have relatively deformable particles. Besides particle size and shape, particle deformability is another salient factor that significantly impacts the material’s flow behavior. Here, in this work, the flow of irregular-shaped deformable particles in a wedge-shaped hopper is investigated using discrete element simulations. A bonded-sphere model is developed to simultaneously capture irregular particle shapes and particle-wise deformations (e.g., compression, deflection, and distortion). Quantitative analysis of the effects of irregular shapes and particle deformations shows that the increase in particle stiffness tends to increase initial packing porosity and decrease the flow rate in the hopper. Rigid particles tend to have clogging issues, whereas deformable particles have less chance to, indicating particle deformation reduces the critical bridging width in the hopper flow. Detailed analysis of stress fields is also conducted to provide insights into the mechanism of particle flow and clogging. Stresses and discharge rates calculated from numerical simulations are compared and show good agreement with Walker’s theory and the extended Beverloo formula. Simulations with various particle shape combinations are also performed and show that the initial packing porosity decreases with an increasing percentage of fibers while the discharge rate has a complex dependency on particle shapes.

09 BIOMASS FUELS↗

Carbide Particle Redistribution in U-10Mo Alloy during Hot and Cold Rolling Processes: Synthetic Microstructure-Based Finite-Element Approach

The influence of initial carbide particle distribution features on particle fracture and the evolution of stringer distribution within an alloy of uranium with 10 weight percent molybdenum during cold rolling was investigated in this study. This work will provide guidance to casting optimization work and identify actionable process changes to eliminate the surface features directly attributed to carbides. In a previous study, various synthetic microstructure-based finite-element (FE) models were generated with consideration of different parameters (i.e., particle shape, particle volume fraction, and particle distribution), and used to examine the effects of hot rolling on the microstructure evolution. In this study, microstructures after ~80% hot rolling were used as the initial microstructures for the subsequent cold rolling simulation. Plane-strain compression loading was employed in the FE models to simulate cold rolling with reductions from ~80% to ~94%. Stringer analyses with the consideration of particle fracture were then performed with the simulated cold rolling results. The results of void evolution analyses show that microstructures with elliptical particles incorporate a much larger (almost double) void volume fraction than those with circular particles, indicating that the elliptical particles are fractured more easily than the circular ones. The results from the fracture mode analyses show that, under the adopted simple compression loading assumption, almost all the particles (i.e., >99%) were fractured by tensile separation. The results of stringer analyses show that, during cold rolling, the stringer volume fractions increase substantially due to the particle fracture, especially for the microstructures with the elliptical particles, and that the stringer volume fractions from stringers comprising many particles tend to increase faster. The maximum stringer lengths for the microstructures with circular particles tend to remain constant or decrease during cold rolling, whereas those for elliptical particles tend to slightly increase after a slight decrease. The number of particles at the surface increases very rapidly due to particle fracture during cold rolling.

36 MATERIALS SCIENCE↗

Discrete element modeling of irregular-shaped soft pine particle flow in an FT4 powder rheometer

Pine residues are a commonly used biomass feedstock that consists of different anatomical fractions, each with distinct particle characteristics. Here, in this work, an experiment-informed discrete element model is developed to investigate the flowability of pine residues in an FT4 rheometer. Multi-sphere particles with distinct particle attributes are created to model each anatomical fraction type. A systematic analysis of specimens with varying particle characteristics (e.g., anatomical fraction type, particle shape, and size) is conducted to elucidate the relationship between particle attributes and flowability. The results show that stems recorded the highest axial force and torque and, correspondingly, the highest flow energy, which is attributed to their high stiffness and interlocking effect. Increasing their percentage in the mixture increases the flow energy while increasing needles tends to decrease flow energy. Knowledge gained in this study on the flow of anatomical fractions is important for the efficient and robust processing of pine residues.

09 BIOMASS FUELS↗

Low temperature synthesized SrMoO4:Eu3+ nanophosphors functionalized with ethylene glycol: A comparative study of synthesize route, morphology, luminescence and annealing

Highlights: • Tetragonal SrMoO{sub 4}:Eu{sup 3+} downconverting phosphors functionalized with ethylene glycol have been synthesized via three different preparation techniques (urea hydrolysis, ammonia hydrolysis and hydrothermal methods). • For the first time, a comparative study of synthesized route, morphology, luminescence and annealing has been given in detail. • Mechanism involved in the luminescence has been discussed with the help of schematic representation, energy level diagram and chromaticity diagram. • The prepared phosphors are suitable for biological labeling due to their dispersible capacity in different liquids (ethanol, phosphate buffered saline and water). - Abstract: Tetragonal SrMoO{sub 4}:Eu{sup 3+} downconverting phosphors functionalized with ethylene glycol have been synthesized via three different preparation techniques (urea hydrolysis, ammonia hydrolysis and hydrothermal methods). The developed phosphor shows strong red photoluminescence emission via electric dipole {sup 5}D{sub 0} → {sup 7}F{sub 2} transition and other weak transitions ({sup 5}D{sub 1} → {sup 7}F{sub 1}, {sup 5}D{sub 0} → {sup 7}F{sub 1}, {sup 5}D{sub 0} → {sup 7}F{sub 3} and {sup 5}D{sub 0} → {sup 7}F{sub 4}) by using three excitation wavelengths of 260, 395 and 464 nm. For the first time, a comprehensive discussion have been given for indirect and direct excitation for as-prepared phosphor prepared by the three different techniques. The needle imbedded spherical particles, elliptical shaped particles and orange carpels shaped particles have been obtained from the urea, ammonia and hydrothermal methods, respectively. The calculated quantum yields are found to be 7.5, 6.1 and 9.3% for urea, ammonia and hydrothermal based synthesized phosphors, respectively. The prepared phosphors are suitable for biological labeling due to their dispersible ability in different liquids (ethanol, phosphate buffered saline and water).

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Measurement of Size-dependent Dynamic Shape Factors of Quartz Particles in Two Flow Regimes

Understanding and modeling the behavior of quartz dust particles, commonly found in the atmosphere, requires knowledge of many relevant particles properties, including particle shape. This study uses a single particle mass spectrometer, a differential mobility analyzer, and an aerosol particle mass analyzer to measure quartz aerosol particles mobility, aerodynamic, and volume equivalent diameters, mass, composition, effective density, and dynamic shape factor as a function of particle size, in both the free molecular and transition flow regimes. The results clearly demonstrate that dynamic shape factors can vary significantly as a function of particle size. For the quartz samples studied here, the dynamic shape factors increase with size, indicating that larger particles are significantly more aspherical than smaller particles. In addition, dynamic shape factors measured in the free-molecular (χv) and transition (χt) flow regimes can be significantly different, and these differences vary with the size of the quartz particles. For quartz, χv of small (d < 200 nm) particles is 1.25, while χv of larger particles (d ~ 440 nm) is 1.6, with a continuously increasing trend with particle size. In contrast χt, of small particles starts at 1.1 increasing slowly to 1.34 for 550 nm diameter particles. The multidimensional particle characterization approach used here goes beyond determination of average properties for each size, to provide additional information about how the particle dynamic shape factor may vary even for particles with the same mass and volume equivalent diameter.

Environmental Molecular Sciences Laboratory↗

Impact of Solution Chemistry and Particle Anistropy on the Collective Dynamics of Oriented Aggregation

Although oriented aggregation of nanoparticles is a widely recognized mechanism of crystal growth, the impact of many fundamental parameters, such as crystallographically distinct interfacial structures, solution composition, and particle-shape-specific hydrodynamic characteristics, on the governing mechanisms and assembly kinetics are largely unexplored. In this context, we investigated the structure and dynamics of boehmite aggregation as a function of solution pH and ionic strength. Cryogenic transmission electron microscopy shows that boehmite platelets assemble by oriented attachment on (010) planes. The coagulation rate constants obtained from dynamic light scattering during the early stages of aggregation are found to span seven orders of magnitude and cross both the reaction-limited and diffusion-limited regimes. Combining a simple scaling with calculations for stability ratio and rotational/translational diffusivities of irregular particle shapes, the effects of orientation for irregular-shaped particles on the early stages of aggregation is understood via angular dependence of van der Waals, electrostatic, and hydrodynamic interactions. Using Monte Carlo simulations, we found that a simple geometric parameter, namely the contact area between two attaching platelets, provides physical insight into the unique structural characteristics of the larger aggregates of the irregular-shaped particles, explaining the unusually high fractal dimensions measured in the diffusion-limited aggregation regime.

oriented aggregation, boehmite, attachment, nanopl↗

Explicit simulation of the Brownian rotation of arbitrary shaped aerosol particles using quaternions

The shape of an aerosol particle strongly influences its mass and momentum transfer cross-sections, charging properties, and other physical properties. Here, we present an explicit time-stepping procedure to simulate the rotational Brownian motion of arbitrary shaped aerosol particles by solving Euler’s equation of rotation. A Langevin formulation of the rotation equations is used, wherein Brownian motion due to thermal collisions between a particle and background gas molecules is represented using a stochastic fluctuating torque and fluid resistance is included as a drag torque. To avoid singularities associated with describing the orientation of a shape with Euler angles, we employ a quaternion formulation that leads to first-order stochastic differential equations to describe the evolution of the angular position and angular velocity of a rigid body. We perform all the rotational dynamics calculations in the body-fixed frame of reference attached to the rotating shape whose basis vectors are the normalized eigenvectors of the inertia tensor of the particle. Numerical solutions to rotation under torque-free conditions, damped rotation without Brownian motion, and stochastic rotation for arbitrary shapes are presented and discussed. The presented method enables time-resolved simulation of Brownian rotation for direct comparison with experimentally measured trajectories or statistical measures. The second order accuracy of the used time-stepping procedure places a severe restriction on the timestep that can be used for obtaining accurate results. Animations of presented simulations are included for visualizing rotational motion at various gas pressures. To aid implementation, MATLAB ® codes are also provided. Extension to include translation Brownian motion is straightforward.

Roy, Mrittika↗

Effects of particle size, shape and loading rate on the normal compaction of an advanced granular ceramic

Compaction behavior of granular materials is influenced by strain rate, particle size, and shape. In this report, boron carbide powders with different particle sizes under uni-axial strain conditions are studied using quasi-static compression, dynamic Kolsky bar experiments and normal plate impact. A rounded powder is compacted to investigate the effect of particle shape. The normal plate impact technique is an excellent tool in characterization of powder compaction behavior up to strain rates of ~10 5 s -1 . From our experiments, granular boron carbide shows a highly compressible behavior with significant volume compaction. Constitutive responses are obtained for four powders. Particle fracture is identified as key deformation mechanism. Dynamic loading introduces more particle fragmentation than quasi-static loading. Morphological characterization of particle shapes shows that the deformation from powder compaction alters the particle shape distribution, which is also rate-dependent. Particle size, shape and strain rate effects on the normal stress are discussed accordingly.

36 MATERIALS SCIENCE↗

Near-field radiative heat transfer between irregularly shaped dielectric particles modeled with the discrete system Green's function method

Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO 2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function (DSGF) approach, which is a volume integral numerical method based on fluctuational electrodynamics. This method is applicable to finite, three-dimensional objects, and all system interactions are defined independent of thermal excitation by a generalized system Green's function. The DSGF method is deemed suitable to model NFRHT between irregularly shaped particles after verification against the analytical solution for chains of two and three SiO 2 spheres. The NFRHT results reveal that geometric irregularity in particles leads to a reduction of the total conductance from that of comparable perfect spheres at vacuum separation distances smaller than the particle size, a regime in which NFRHT is a surface phenomenon. At vacuum separation distances larger than the particle size, NFRHT becomes a volumetric process, and the total conductance between irregularly shaped particles converges to that of comparable perfect spheres. Spectral analysis reveals, however, that particle irregularity leads to damping and broadening of resonances at all separation distances, thereby highlighting the importance of the DSGF method for spectral engineering in the near field. The reduced spectral coherence when particle size is larger than the vacuum separation distance is attributed to coupling of surface phonon-polaritons within the randomly generated, distorted particle features. For particle size smaller than the vacuum separation distance, resonance broadening and damping are linked with the multiple localized surface phonon modes supported by the composite spherical harmonic morphologies of the Gaussian random spheres. In conclusion, this paper has direct implications for thermal management of packed particle systems, with applications in radiative property control, electronics, energy conversion, and nanomanufacturing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Countermeasure for the Noble Metal in the HLW Vitrification - the Behavior of the Needle Shape Ruthenium Particle - 16107

In this study, we investigated the generation factors and the influences for the glass fluidity of the needle shape ruthenium particles. We report the results described below. (1) About the influence of the ruthenium addition form for the generation of the needle shape ruthenium particles, we compared two forms which were the nitric acid nitrosyl ruthenium (III) solution and the powdered RuO{sub 2}. As a result, the needle shape ruthenium particles were formed from the nitric acid nitrosyl ruthenium (III) solution, but they were not formed from the RuO{sub 2}. (2) The needle shape ruthenium particles were formed, only the condition of the glass beads, the sodium nitrate and the nitric acid nitrosyl ruthenium (III) solution. (3) Rh and Pd which were the noble metal elements and Mo such as the coexistence elements did not have the influence for the needle shape ruthenium particles growth. (4) As the result of the generation examination of the needle shape ruthenium particles in the range of 700-1150 degrees Celsius, the generation temperature of the needle shape ruthenium particles were approximately 800 degrees Celsius. (5)Retention time in melting affected for the generation of the needle shape ruthenium particles, but cooling rate did not influence them. (6) As the result of comparing the fluidity between the nitric acid nitrosyl ruthenium (III) solution and the powdered RuO{sub 2} as ruthenium, the glass which added the ruthenium with the nitric acid nitrosyl ruthenium (III) solution was inferior to the fluidity. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Elastomeric nematic colloids, colloidal crystals and microstructures with complex topology

Control of physical behaviors of nematic colloids and colloidal crystals has been demonstrated by tuning particle shape, topology, chirality and surface charging. However, the capability of altering physical behaviors of such soft matter systems by changing particle shape and the ensuing responses to external stimuli has remained elusive. We fabricated genus-one nematic elastomeric colloidal ring-shaped particles and various microstructures using two-photon photopolymerization. Nematic ordering within both the nano-printed particle and the surrounding medium leads to anisotropic responses and actuation when heated. With the thermal control, elastomeric microstructures are capable of changing from genus-one to genus-zero surface topology. Using these particles as building blocks, we investigated elastomeric colloidal crystals immersed within a liquid crystal fluid, which exhibit crystallographic symmetry transformations. Furthermore, our findings may lead to colloidal crystals responsive to a large variety of external stimuli, including electric fields and light. Pre-designed response of elastomeric nematic colloids, including changes of colloidal surface topology and lattice symmetry, are of interest for both fundamental research and applications.

36 MATERIALS SCIENCE↗

Effect of Coherent Lattice Mismatch on the Morphology and Kinetics of Ordered Precipitates

The morphological evolution and precipitation kinetics of ordered precipitates under the influence of lattice mismatch were studied by using the phase field model. The variation of the average aspect ratio of the precipitates and their distributions was investigated quantitatively, and the relationship of particles shape and particles fraction with the variation of the aspect ratio was determined. As the lattice mismatch increases, the coarsening rate constants and the particles number density decrease, the particles size distribution (PSD) becomes narrower, and the peak value of the PSD becomes lower than the value obtained by the Lifshitz–Slyozov–Wagner theory, while it is close to the value obtained by the Brailsford–Wynblatt theory. The change rate of the particles number density shows four-stage characteristics and decreases as the lattice mismatch and time increase, indicating that the precipitation and coarsening are retarded for a large lattice mismatch and that a large lattice mismatch results in fewer particles being dispersed in the matrix phase. The morphology and the particles number density show that a suitable lattice mismatch can enhance the mechanical properties of the alloys.

36 MATERIALS SCIENCE↗

Shape Dependence of Pressure-Induced Phase Transition in CdS Semiconductor Nanocrystals

Understanding structural stability and phase transformation of nanoparticles under high pressure is of great scientific interest, as it is one of the crucial factors for design, synthesis, and application of materials. Even though high-pressure research on nanomaterials has been widely conducted, their shape-dependent phase transition behavior still remains unclear. Examples of phase transitions of CdS nanoparticles are very limited, despite the fact that it is one of the most studied wide band gap semiconductors. Here we have employed in-situ synchrotron wide-angle X-ray scattering (WAXS) and transmission electron microscopy (TEM) to investigate the high-pressure behaviors of CdS nanoparticles as a function of particle shapes. We observed that CdS nanoparticles transform from wurtzite to rocksalt phase at elevated pressure in comparison to their bulk counterpart. Phase transitions also vary with particle shape—rod-shaped particles show a partially reversible phase transition and the onset of the structural phase transition pressure decreases with decreasing surface-to-volume ratios, while spherical particles undergo irreversible phase transition with relatively low phase transition pressure. Additionally, TEM images of spherical particles exhibited sintering-induced morphology change after high-pressure compression. Calculations of the bulk modulus reveals that spheres are more compressible than rods in the wurtzite phase. These results indicate that the shape of the particle plays an important role in determining their high-pressure properties. Our study provides important insights into understanding of the phase-structure-property relationship, guiding future design and synthesis of nanoparticles for promising applications.

36 MATERIALS SCIENCE↗

A machine learning-based interaction force model for non-spherical and irregular particles in low Reynolds number incompressible flows

In this study, interaction force of non-spherical particles in low Reynolds number gas-solid flow is investigated by neural network approaches. An artificial neural network (ANN) model is developed to correlate the non-spherical particle shape and the flow conditions with the interaction force. To define the particle shape, spherical harmonic expansion is applied. Furthermore, variational autoencoder model is then used to extract latent geometric features. The latent vector is utilized as an input with the Reynolds number for the ANN. The interaction force data, which is used as output data of the ANN, is obtained by particle resolved direct numerical simulation for 5200 non-spherical particles. The proposed model enables unsupervised extraction for non-spherical particle shapes and accurate predictions on the interaction force without heavy computation. This study provides the model that can explain complicated shapes of particles and be applied to a large scale, computational fluid dynamics simulation.

01 COAL, LIGNITE, AND PEAT↗

Near net shape bulk laminated silicon iron electric steel for improved electrical resistance and low high frequency loss

The invention involves producing discontinuous, flake-shaped particles of a soft magnetic material, coating the flake-shaped particles with an electrically insulating coating, and consolidating the coated flaked-shaped particles to form a soft magnetic bulk shape. The consolidated bulk shape can comprise a layer or a simple or complex 3D magnet part shape, which has a consolidated layered microstructure that includes laminated soft magnetic regions that are substantially encapsulated by an electrical insulating layer to increase the resistivity of soft magnetic material, especially when used in silicon iron magnet parts.

Cui, Jun↗

Particle-in-cell modeling for MJ scale dense plasma focus with varied anode shape

Megajoule scale dense plasma focus (DPF) Z-pinches with deuterium gas fill are compact devices capable of producing 10{sup 12} neutrons per shot but past predictive models of large-scale DPF have not included kinetic effects such as ion beam formation or anomalous resistivity. We report on progress of developing a predictive DPF model by extending our 2D axisymmetric collisional kinetic particle-in-cell (PIC) simulations from the 4 kJ, 200 kA LLNL DPF to 1 MJ, 2 MA Gemini DPF using the PIC code LSP. These new simulations incorporate electrodes, an external pulsed-power driver circuit, and model the plasma from insulator lift-off through the pinch phase. To accommodate the vast range of relevant spatial and temporal scales involved in the Gemini DPF within the available computational resources, the simulations were performed using a new hybrid fluid-to-kinetic model. This new approach allows single simulations to begin in an electron/ion fluid mode from insulator lift-off through the 5-6 μs run-down of the 50+ cm anode, then transition to a fully kinetic PIC description during the run-in phase, when the current sheath is 2-3 mm from the central axis of the anode. Simulations are advanced through the final pinch phase using an adaptive variable time-step to capture the fs and sub-mm scales of the kinetic instabilities involved in the ion beam formation and neutron production. Validation assessments are being performed using a variety of different anode shapes, comparing against experimental measurements of neutron yield, neutron anisotropy and ion beam production.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Systematic study on the influence of the morphology of α-MoO{sub 3} in the selective oxidation of propylene

A variety of morphologically different α-MoO{sub 3} samples were prepared by hydrothermal synthesis and applied in the selective oxidation of propylene. Their catalytic performance was compared to α-MoO{sub 3} prepared by flame spray pyrolysis (FSP) and a classical synthesis route. Hydrothermal synthesis from ammonium heptamolybdate (AHM) and nitric acid at pH 1–2 led to ammonium containing molybdenum oxide phases that were completely transformed into α-MoO{sub 3} after calcination at 550 °C. A one-step synthesis of α-MoO{sub 3} rods was possible starting from MoO{sub 3}·2H{sub 2}O with acetic acid or nitric acid and from AHM with nitric acid at 180 °C. Particularly, if nitric acid was used during synthesis, the rod-like morphology of the samples could be stabilized during calcination at 550 °C and the following catalytic activity tests, which was beneficial for the catalytic performance in propylene oxidation. Characterization studies using X-ray diffraction (XRD), scanning electron microscopy (SEM) and Raman spectroscopy showed that those samples, which retained their rod-like morphology during the activity tests, yielded the highest propylene conversion. - Graphical abstract: Hydrothermal synthesis from MoO{sub 3}·2H{sub 2}O in the presence of HNO{sub 3} led to rod-shaped particles which mainly expose (1 0 0) facets which are the most active surfaces. - Highlights: • Hydrothermal synthesis of MoO3 resulted in either rod or slab shaped particles depending on pH. • At pH<0 rods stable towards calcination and catalytic activity testing were formed. • Rod shaped particles had significantly higher activity than slab shaped ones. • The rod shaped particles mainly expose the (1 0 0) facets which are the most active surfaces. • Total surface area is not main determining factor for catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Flux Synthesis, Optical and Photocatalytic Properties of n -type Sn 2 TiO 4 : Hydrogen and Oxygen Evolution under Visible Light

Here, the n -type Sn 2 TiO 4 phase was synthesized using flux methods and found to have one of the smallest visible-light bandgap sizes known that also maintains suitable conduction and valence band energies for driving photocatalytic water-splitting reactions. The Sn 2 TiO 4 phase was synthesized using either a SnCl 2 flux or a SnCl 2 /SnF 2 peritectic flux in a 2:1 flux-to-precursor ratio heated at 600 and 400 °C for 24 h, respectively. The two types of salt fluxes resulted in large rod-shaped particles at 600 °C and smaller tetragonal prism-shaped particles at 400 °C. Surface photovoltage spectroscopy measurements produced a negative photovoltage under illumination >1.50 eV, which confirmed electrons as the majority charge carriers and ~1.50 eV as the effective band gap. Mott–Schottky measurements at pH 9.0 showed the conduction (–0.54 V vs NHE) and valence band (+1.01 V vs NHE) positions meet the critical thermodynamic requirements for total water splitting. The Sn 2 TiO 4 particles were deposited and annealed as polycrystalline films on FTO slides, and exhibited photoanodic currents in aqueous solutions under visible-light irradiation. The Sn 2 TiO 4 particles were also suspended in aqueous methanol solutions and irradiated with visible and ultraviolet light. The larger rod-shaped Sn 2 TiO 4 particles had the higher rates of photocatalytic hydrogen production (~11.6 μmol H 2 h –1 ) in comparison to the smaller tetragonal prism-shaped Sn 2 TiO 4 particles (~3.4 μmol H 2 h –1 ). Conversely, for photocatalytic oxygen production, the rates for the smaller tetragonal prism-shaped particles in aqueous AgNO 3 solution were slightly higher (~16.3 μmol O 2 h –1 ) than for the larger rod-shaped particles (~11.9 μmol O 2 h –1 ). Apparent quantum yields of 0.995% and 0.0098% were measured for O 2 and H 2 production, respectively, under 435 nm light.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗