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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Nanocomposite thermite powders with improved flowability prepared by mechanical milling

Nanocomposite thermite powders can be used in reactive parts and components. Manufacturing these components requires tailoring powder particle size distributions, particle shapes, and powder flowability. Specifically, an improved flowability is desired to use such powders as feedstock in additive manufacturing. Arrested reactive milling (ARM) offers a versatile and practical approach for preparing nanocomposite thermites with fully dense particles, which will retain their structures and mixedness between reactive components while being stored, handled, and processed. However, ARM products usually have broad particle size distributions, rock-like particle shapes, and poor flowability. Here in this study, ARM is modified to include a low-energy milling step to tune the shapes and flowability of the prepared powders. Experiments are performed with aluminum-rich Al·Fe 2 O 3 thermites. After the initial nanocomposite thermite is prepared in a planetary mill, it is additionally milled at a reduced rotation rate, replacing milling balls with smaller glass beads, and adding different liquid process control agents. Powders with modified particle shapes and size distributions are obtained, which have substantially improved flowability compared to the initial material. The reactivity of the initial and modified powders is evaluated using their ignition on a heated wire, by electro-static discharge, by thermal analysis (DSC) and in constant volume explosion tests. Finally, the reactivity of the modified powders is not diminished; instead, an improved reactivity is observed for selected samples.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Rod-shaped silica particles derivatized with elongated silver nanoparticles immobilized within mesopores

Silver-derivatized silica particles possessing a non-spherical morphology and surface plasmon resonance properties have been achieved. Nanometer-sized silica rods with uniformly sized mesopore channels were prepared first making use of alkyltrimethyl ammonium surfactants as porogens and the 1:0.10 tetraethyl orthosilicate (TEOS) : 3-aminopropyltriethoxysilane (APTES) mixture as a silicon source. Silica rods were subsequently functionalized by introducing elongated silver nanoparticles within the intra-particle mesopores thanks to the AgNO{sub 3} reduction procedure based on the action of hemiaminal groups previously located on the mesopore walls. The textural and structural features of the samples were inferred from the combined characterization studies including SEM and TEM microscopy, nitrogen adsorption-desorption at 77 K, powder XRD in the small- and wide-angle region, as well as UV–visible spectroscopy. {sup 129}Xe NMR spectroscopy appeared particularly useful to obtain a correct information about the porous structure of rod-shaped silica particles and the silver incorporation within their intra-particle mesopores. - Highlights: • Mesoporous monodisperse submicron-sized silica rods were achieved. • Silver nanoparticles were located lengthwise within the intra-particle mesopores. • Textural and plasmonic properties of particles studied by {sup 129}Xe NMR and UV–Vis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phase separation and state oscillation of active inertial particles

Active matter systems are of great interest for their novel out-of-equilibrium collective behavior. Active Brownian particles (ABPs) are known to exhibit clustering and motility-induced phase separation, and there have been many studies revealing this rich behavior in the overdamped limit of Brownian motion, where inertial effects are insignificant. In this work, we simulate an Active Inertial Particle (AIP) model where we focus on the underdamped, rather than overdamped limit, to study the interplay between particle inertia and collective behavior, such as phase separation. We show that inertia reduces particle motility due to collisions and a longer time delay for particles to regain speed, thereby suppressing phase separation relative to that observed in the overdamped limit. Additionally, we observe interesting oscillatory behavior between a phase separated steady-state and a homogeneous fluid state that results from inertia-induced collective motion within active clusters due to momentum transfer. Such oscillatory behavior has been reported for ABP systems with particle shape anisotropy, where collective motion is mediated by particle shape anisotropy. Furthermore, we confirm that there is no single characteristic frequency for the oscillatory behavior. The power spectral density is a power law in the high frequency domain, with an exponent close to -2.5.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Enhancing the Ion Transport in LiMn 1.5 Ni 0.5 O 4 by Altering the Particle Wulff Shape via Anisotropic Surface Segregation

Spontaneous and anisotropic surface segregation of W cations in LiMn 1.5 Ni 0.5 O 4 particles can alter the Wulff shape and improve surface stability, thereby significantly improving the electrochemical performance. An Auger electron nanoprobe was employed to identify the anisotropic surface segregation, whereby W cations prefer to segregate to {110} surface facets to decrease its relative surface energy according to Gibbs adsorption theory and subsequently increase its surface area according to Wulff theory. Consequently, the rate performance is improved (e.g., by ∼5-fold at a high rate of 25C) because the {110} facets have more open channels for fast lithium ion diffusion. Furthermore, X-ray photoelectron spectroscopy (XPS) depth profiling suggested that the surface segregation and partial reduction of W cation inhibit the formation of Mn 3+ on surfaces to improve cycling stability via enhancing the cathode electrolyte interphase (CEI) stability at high charging voltages. Here, this is the first report of using anisotropic surface segregation to thermodynamically control the particle morphology as well as enhancing CEI stability as a facile, and potentially general, method to significantly improve the electrochemical performance of battery electrodes. Combining neutron diffraction, an Auger electron nanoprobe, XPS, and other characterizations, we depict the underlying mechanisms of improved ionic transport and CEI stability in high-voltage LiMn 1.5 Ni 0.5 O 4 spinel materials.

Wulff shape↗
DOE OSTI2020

A Review of Computational Models for the Flow of Milled Biomass Part I: Discrete-Particle Models

Biomass is a renewable and sustainable energy resource. Current design of biomass handling and feeding equipment leverage both experiments and numerical modeling. This paper reviews the state-of-the-art discrete element methods (DEM) for the flow of milled biomass (Part I), accompanied by a comprehensive review on continuum-based computational models (Part II). The present review on DEM is primarily focused on the features and suitability of various particle shape models for different types of milled biomass because particle shape is the predominant attribute controlling the flow behavior of complex-shaped granular material. The general strengths and weaknesses in the applicability of those models for the milled biomass modeling are summarized. In particular, comments are provided to balance the numerical model capabilities and the computational cost for the development of DEM models. To our best knowledge, this is the first-of-its-kind review on DEM specifically for biomass. Our study indicates that the current DEM models require further development, calibration, and validation based on a deep understanding of biomass particle contact mechanics and experimental data support before they can be reliably used for predictive simulations in handling and feeding systems.

42 ENGINEERING↗
DOE OSTI2019

Phonon Thermal Conductivity and Phase Equilibria of Fractal Bi–Sb Nanoparticles

The thermal conductivity component associated with lattice vibrations is one of the quantities determining the thermoelectric activity of a material. We have simulated the dependences of phase composition and the phonon component of the thermal conductivity associated with it on the shape of nanoparticles of a Bi–Sb alloy with an equiatomic composition and with core–shell configuration. The shape of a particle is simulated by a coefficient corresponding to the extent of deviation of the particle shape from spherical or by its fractal dimension. It is shown that mutual solubilities of components depend on the nanoparticle shape and on the mutual arrangement of coexisting phases, and the thermodynamic equilibrium position for particles with complex morphology corresponds to the homogeneous state. Homogenization of a nanoparticle reduces the phonon component of its thermal conductivity by 70–80%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Assessing Critical Conditions for Scour Near Obstructions using Bed Shear, Particle Onset of Motion Balances, and CFD-DEM Modeling of Granular Beds

Computational Fluid Dynamics combined with a Discrete Element Method is one of the computational methods that can be used to model multiphase flows. In this method various phases, gas and liquid or solid, are present in the same computational domain. The local averaged Navier–Stokes equations determine the flow of the continuous phase fluid and are solved using the traditional CFD finite volume approach. DEM is based on a Lagrangian formulation, which solves the equations of motion, expressed in ordinary differential equations, for representative particles as they move in space and time. The interactions between the continuous fluid phase and discrete solid phase are modeled with the use of Newton’s laws of motion via drag force. The particles interact with each other and with the boundaries of the fluid continuum, and the resulting contact forces are included in the equations of motion. The properties of solid particles and boundaries are treated as elastic bodies, with specified density, elastic modulus, and Poisson’s ratio. Particle shapes may vary from single spherical particles to more complex-shaped composite particles. The particles may be introduced into the domain by random or structured injection at a point, surface, or volume, depending on the application. More details on the formulation can be found in the Simcenter STAR-CCM+ User’s Manual and OpenFOAM website.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Multifunctional polymer dispersions for biomedical assays obtained by heterophase radical polymerization

Methods for the preparation of multifunctional dispersions of polymer particles (DPP) in the course of free radical heterophase polymerization, which provides careful control of both macromolecular and colloidal properties, are considered. Approaches that, according to the polymerization technique, make it possible to control the particle diameter and shape, particle size distribution, colloidal stability, morphology, surface chemistry and functionality, as well as the formation of organo-inorganic hybrid particles, are demonstrated. The possibilities of DPP application in homogeneous and heterogeneous assays and cell labelling are reviewed. The use of DPP leads to decrease the reaction scales and costs and to increase the speed, sensitivity, selectivity, and reproducibility of assays.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Hydrometeor Shape Variability in Snowfall as Retrieved from Polarimetric Radar Measurements

A polarimetric radar–based method for retrieving atmospheric ice particle shapes is applied to snowfall measurements by a scanning Ka-band radar deployed at Oliktok Point, Alaska (70.495°N, 149.883°W). The mean aspect ratio, which is defined by the hydrometeor minor-to-major dimension ratio for a spheroidal particle model, is retrieved as a particle shape parameter. The radar variables used for aspect ratio profile retrievals include reflectivity, differential reflectivity, and the copolar correlation coefficient. The retrievals indicate that hydrometeors with mean aspect ratios below 0.2–0.3 are usually present in regions with air temperatures warmer than approximately from –17° to –15°C, corresponding to a regime that has been shown to be favorable for growth of pristine ice crystals of planar habits. Radar reflectivities corresponding to the lowest mean aspect ratios are generally between –10 and 10 dBZ. For colder temperatures, mean aspect ratios are typically in a range between 0.3 and 0.8. There is a tendency for hydrometeor aspect ratios to increase as particles transition from altitudes in the temperature range from –17° to –15°C toward the ground. Furthermore, this increase is believed to result from aggregation and riming processes that cause particles to become more spherical and is associated with areas demonstrating differential reflectivity decreases with increasing reflectivity. Aspect ratio retrievals at the lowest altitudes are consistent with in situ measurements obtained using a surface-based multiangle snowflake camera. Pronounced gradients in particle aspect ratio profiles are observed at altitudes at which there is a change in the dominant hydrometeor species, as inferred by spectral measurements from a vertically pointing Doppler radar.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Effect of W6+ dopant on the morphology and luminescence properties of NaLa(MoO4)2: Eu3+ phosphors

Highlights: • NaLa(W{sub x}Mo{sub 1−x}O{sub 4}){sub 2}: Eu{sup 3+} with various shapes were synthesized via hydrothermal method. • No structural modifier or organic solvents were used. • Morphology and luminescence properties were manipulated by mole ratio of W/Mo. • NaLa(W{sub x}Mo{sub 1−x}O{sub 4}){sub 2}:Eu{sup 3+} was brighter than that of Com-Y{sub 2}O{sub 3}: Eu{sup 3+}. - Abstract: W{sup 6+} dopant on the NaLa(MoO{sub 4}){sub 2}:Eu{sup 3+} solid solution phosphors with various shapes have been synthesized via the hydrothermal method without using any structural modifier and organic solvents. The morphology and luminescence properties of W{sup 6+} doped NaLa(MoO{sub 4}){sub 2}:Eu{sup 3+} phosphors are obtained and characterized by SEM and PL/PLE spectra. Both morphology and luminescence properties are considered to manipulate by the mole ratio of W/Mo. By increasing the W{sup 6+} amount, particle shapes are changed from rice-shaped particles to spindle-shaped, cocoon-shaped, then to layers of octahedron-shaped. Under UV light excitation, all samples show bright red light due to the characteristic 4f-4f transitions of Eu{sup 3+}. Tungstate and molybdate phosphors have higher luminescence intensity than that of tungstate and molybdate solid solution phosphors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Predicting Morphological Evolution during Coprecipitation of MnCO 3 Battery Cathode Precursors Using Multiscale Simulations Aided by Targeted Synthesis

The performance of lithium-ion batteries is intimately linked to both the structure and the morphology of the cathode material, which in turn is critically linked to the synthesis conditions. However, few studies focus on understanding synthesis, especially during the coprecipitation of metal oxide precursors, a process that largely determines the final morphology of the material. In this paper, we go beyond the typical equilibrium particle shape analysis conducted in the literature and incorporate kinetic aspects of morphology evolution. We perform these studies using controlled synthesis on a well-defined metal salt system (MnCO 3 ) combined with multiscale simulations and high-resolution microscopy. Results show that with increasing metal concentration, the particles transition from rhombohedral to cubic to spherical shapes. Computational analysis using density functional theory (DFT) reveals that rhombohedral shaped particles evolve under equilibrium conditions. Phase field techniques indicate that at higher metal concentrations, fast growth kinetics of the precipitates result in the transition to cubic and, subsequently, spherical shapes, accompanied by a decrease in particle size. This study, while limited to the one metal salt system, provides an approach to shed light on the synthesis process of mixed transition metal salts, gradient materials, and other cathode materials of interest to the battery community.

25 ENERGY STORAGE↗
DOE OSTI2025

X-Ray Microtomography Measurements of Coevolving Particle Size and Shape

This study measures simultaneous changes in particle size and shape during grain crushing and proposes quantitative metrics to track their coevolving statistical distribution. Idealized granular materials with widely different initial particle shapes (i.e., spheres, quasi-ellipsoids, plates, and rods) are compressed oedometrically at vertical stress levels sufficient to induce particle breakage. X-ray microtomography and digital image analysis are then used to track changes in particle-scale characteristics. The observations indicate that more irregular particles tend to exhibit a higher degree of breakage compared to more spherical grains subjected to an equivalent stress level. Despite these differences, the measurements also indicate that all the tested particle sets approach a common attractor (expressed in terms of aspect ratio, flatness, and elongation), regardless of their initial morphology. A new shape evolution index is proposed to quantify such trends. With this new metric, it is shown that in all the tested materials, the particle shape evolves faster than size, especially for the more regular morphologies, thus implying that the shape tends to reach its attractor point before the grading reaches its ultimate particle size distribution. Furthermore, this finding underpins an ultimate stage of crushing-driven compression that occurs with particle size reduction but minimal shape changes (i.e., self-replicating shapes due to fractures).

Oedometric compression↗
DOE OSTI2015

Particle size and shape distributions of hammer milled pine

Particle size and shape distributions impact particle heating rates and diffusion of volatized gases out of particles during fast pyrolysis conversion, and consequently must be modeled accurately in order for computational pyrolysis models to produce reliable results for bulk solid materials. For this milestone, lodge pole pine chips were ground using a Thomas-Wiley #4 mill using two screen sizes in order to produce two representative materials that are suitable for fast pyrolysis. For the first material, a 6 mm screen was employed in the mill and for the second material, a 3 mm screen was employed in the mill. Both materials were subjected to RoTap sieve analysis, and the distributions of the particle sizes and shapes were determined using digital image analysis. The results of the physical analysis will be fed into computational pyrolysis simulations to create models of materials with realistic particle size and shape distributions. This milestone was met on schedule.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Hopper flows of mixtures of spherical and rod‐like particles via the multisphere method

Abstract The discharge of granular media from hoppers plays a vital role in many solids handling operations. The dynamic flow of poly‐disperse nonspherical particles differs markedly from mono‐disperse spheres and highlights the need to rigorously account for particle shape effects. The multisphere discrete element method (MS‐DEM) was utilized here to examine the bulk packing fraction, discharge rate, collisional stress tensor, and order parameter of a bi‐disperse sphere‐rod mixture evacuating a hopper. A modified form of the Myers and Sellers correlation with variable shape factor is capable of replicating the MS‐DEM discharge data. The collisional stress tensor is observed to be highly symmetric for mono‐disperse spheres but becomes asymmetric when rod‐like particles are introduced. The order parameter within the hopper increases significantly during discharge and the rod‐like particles undergo shear induced alignment with their long dimensions orthogonal to the outflow plane.

Lattanzi, Aaron M.↗
DOE OSTI2020

Measurement of flow properties coupled to experimental and numerical analyses of dense, granular flows for solar thermal energy storage

Granular flows of sintered bauxite proppants were researched along an inclined plane for solar thermal energy storage applications. Granular flow properties needed to drive numeric granular models were measured for improved numerical model predictions for Carbobead CP 50/140, 40/100, and 30/60 particles. Particle shape and size distributions were determined by coupling optical microscopy to an in-house image processing algorithm. The impulse excitation technique was used to measure elastic and shear moduli, and compute Poisson’s ratio. The coefficient of static sliding friction was measured using the slip-stick method, and the static rolling friction was determined from measured shear on particles positioned between two hot-pressed plates. The coefficient of restitution was measured by dropping particles on a surface and determining the kinetic energy before and after impact with the surface using high resolution particle tracking velocimetry. Particle size did not significantly impact the coefficients of restitution and static rolling friction, however, particle shape distribution resulted in a large variation in measurements. An inclined flow experiment was performed to characterize granular flows of Carbobead CP 30/60 particles using particle image velocimetry. Numerical models of the experiment using discrete element method were generated with the measured mechanical properties as inputs for comparison with experimental results. A constant directional torque rolling friction model best predicted bulk granular flow behavior. Furthermore, good agreement between the model and experiment was achieved at ambient, steady state conditions, with average velocity differences <10%.

14 SOLAR ENERGY↗
DOE OSTI2022

Computational study of inertial migration of prolate particles in a straight rectangular channel

Inertial migration of spherical particles has been investigated extensively using experiments, theory, and computational modeling. Yet, a systematic investigation of the effect of particle shape on inertial migration is still lacking. Herein, we numerically mapped the migration dynamics of a prolate particle in a straight rectangular microchannel using smoothed particle hydrodynamics at moderate Reynolds number flows. After validation, we applied our model to 2:1 and 3:1 shape aspect ratio particles at multiple confinement ratios. Their effects on the final focusing position, rotational behavior, and transitional dynamics were studied. In addition to the commonly reported tumbling motion, for the first time, we identified a new logrolling behavior of a prolate ellipsoidal particle in the confined channel. This new behavior occurs when the confinement ratio is above an approximate threshold value of K = 0.72. Our microfluidic experiments using cell aggregates with similar shape aspect ratio and confinement ratio confirmed this new predicted logrolling motion. In this study, we also found that the same particle can undergo different rotational modes, including kayaking behavior, depending on its initial cross-sectional position and orientation. Furthermore, we examined the migration speed, angular velocity, and rotation period as well as their dependence on both particle shape aspect ratio and confinement ratio. Our findings are especially relevant to the applications where particle shape and alignment are used for sorting and analysis, such as the use of barcoded particles for biochemical assays through optical reading, or the shape-based enrichment of microalgae, bacteria, and chromosomes.

42 ENGINEERING↗
DOE OSTI2022

Voronoi cell analysis: The shapes of particle systems

Many physical systems can be studied as collections of particles embedded in space, often evolving in time. Natural questions arise concerning how to characterize these arrangements—are they ordered or disordered? If they are ordered, how are they ordered and what kinds of defects do they possess? Voronoi tessellations, originally introduced to study problems in pure mathematics, have become a powerful and versatile tool for analyzing countless problems in pure and applied physics. Here we explain the basics of Voronoi tessellations and the shapes that they produce and describe how they can be used to characterize many physical systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗