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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Pair distribution function analysis of discrete nanomaterials in PDFgui

Pair distribution functions (PDFs) are a leading tool for atomic structure analysis of nanomaterials. However, the most widely used programs for refining atomic structure against PDF data are based on extended crystallographic models, which cannot be applied to discrete, whole nanoparticles. Furthermore, this work describes a straightforward approach to simulate and refine atomistic models of discrete clusters and nanoparticles employing widely used PDF modelling programs such as PDFgui that utilize extended crystallographic models. In this approach, the whole particle to be modelled is contained within an expanded, and otherwise empty, unit cell that is sufficiently large to avoid correlations between atoms in neighbouring unit cells over the r range analyzed. The PDF of the particle is simulated as a composite using two conventional `phases': one that calculates the atom–atom correlations and one that approximates the local number density. This approach is first validated for large nanoparticles that are well modelled by a conventional shape factor model, and then applied to simulate the PDF of discrete particles and low-dimensional materials (graphene and MXene) and to model the experimental PDF data for single-layer FeS nanosheets. A comparison of this approach with the DiffPy-CMI program, which calculates the PDF of discrete species, shows that the composite modelling approach is equally or more accurate. Example input files for implementing this approach within PDFgui and TOPAS, and recommendations for selecting model parameters for reliable application of this refinement strategy, are provided.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Charging of radioactive and environmental airborne particles

The charging of various airborne particles was investigated using single-particle levitation and charge-balance equations. Though radioactive decay and triboelectrification can induce charging, it is typically assumed that the aerosols in a radioactive plume will not carry significant charge at steady state since atmospheric particles can have their charge neutralized through the capture of adjacent counter-ions (i.e., diffusion charging). Here to assess this assumption, we directly measured the surface charge and charge density of various triboelectrically charged aerosols including radioactive uranium oxide (<1 μm), urban dust, Arizona desert dust, hydrophilic and hydrophobic silica nanoparticles, and graphene oxide powders using an electric field-assisted particle levitator in air. Of these particles, uranium oxide aerosols exhibited the highest surface charge density. Charge balance equations were employed to predict the average charge gained from radioactive decay as a function of time and to evaluate the effects of diffusion charging on triboelectrically charged radioactive and non-radioactive particles in the atmosphere. Simulation results show that particles, initially charged through triboelectrification, can be quickly discharged by diffusion charging in the absence of radioactive decay. Nevertheless, simulation results also indicate that particles can be strongly charged when they carry radionuclides. These experimental and simulation results suggest that radioactive decay can induce strong particle charging that may potentially affect atmospheric transport of airborne radionuclides.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

The Effect of Large-scale Magnetic Fluctuations on Energetic Particle Profiles across Interplanetary Shocks

In situ observations of energetic particles associated with interplanetary (IP) shocks, known as energetic storm particle (ESP) events, often show time-intensity profiles quite different from predictions of classical diffusive shock acceleration theory. We use numerical simulations, including test-particle simulations and hybrid simulations (with fluid electrons and kinetic protons) for shocks propagating into a turbulent magnetic field to study the ESP intensity-time profiles across a strong IP shock. We find that several types of energetic particle intensity profiles similar to in situ observations can be produced in our simulations. The peak of energetic particle count is often near, but can be shifted from, the locations of the shock front, with the peak usually being observed downstream of the shock. These findings may help understand particle acceleration at both traveling IP shocks and shocks in other heliospheric and astrophysical environments.

Lo, Ming-Yuan [New Mexico Consortium (NMC), Los Al↗
DOE OSTI2021

Scale-dependent spatial variabilities of hydrological exchange flows and transit time in a large regulated river

Hydrological exchange flows (HEF) across the river-aquifer interface and the associated residence time of river water in the aquifer have important implications for contaminant plume migration and biogeochemical processes in the river corridor. HEFs and residence time are influenced by both subsurface physical features and hydrologic forcing related to the transport process, which can exhibit complex spatial and temporal variations. In this study, we used a massively parallel subsurface flow model and a particle-tracking model to study the influences of different control factors on spatial variability of HEFs and residence time distributions (RTD) in the Hanford Reach of the Columbia River in Washington State. A total number of 100M particles were randomly injected in time and space and then tracked in a model domain that covers a 51-km 2 area (15.1M model cells). We used hourly river stages and groundwater levels to drive the model to provide dynamic velocity fields for the particle tracking in the simulation period that was longer than 2 years. The groundwater flow simulation and particle-tracking results provide the first comprehensive assessment of the spatial distribution of HEFs and residence time in large complex river corridors. Overall, our results show that the aquifer hydrogeological structure has the strongest correlation with the extent and magnitude of exchange flux. The residence time exhibits complex patterns that are impacted by all the river geomorphologic, hydrodynamic, and hydrogeologic factors and are strongly correlated with the downwelling ratio of exchange flux. The new insights gained through this study can be used to support the development of reduced-order models of HEFs and RTDs for large complex river systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Physicochemical and Molecular Insights into the Boundary Layer and Free Troposphere Aerosol Interactions over the Southern Great Plains

Ambient aerosols’ vertical profiles are critical for evaluating the role of aerosols in atmospheric chemistry and radiative transfer, but limited data on these profiles hinders our ability to fully assess their impact on the Earth's radiative balance. Here, in this study, we investigated the size-, time-, and altitude resolved composition of individual particles and bulk molecular composition of particle samples collected by an uncrewed aerial system–ArcticShark over the Southern Great Plains. Single particle microanalysis shows that, the free tropospheric (FT) samples are dominated (56-66%) by carbonaceous sulfate particles, while boundary layer (BL) samples are dominated (57-74%) by carbonaceous particles. Back trajectory simulations suggest that FT particles are likely influenced by long-range transport and have undergone aqueous-phase processing. Conversely, in-situ size distribution data shows evidence of particle growth in the upper BL and just below the FT. This observation may indicate vertical transport of particles from an elevated aerosol layer in the FT, possibly linked to a new particle formation event. This observation is further supported by high resolution molecular composition data, which reveals particle volatility increasing with increasing size, which aligns with the growth event. This study aids in fundamental understanding of the compositional and molecular specificity of vertically resolved organic aerosols to provide insights into particle size evolution for future atmospheric models.

ArcticShark↗
DOE OSTI2026

Scalings of laser-driven MeV electron sources with relativistic multi-picosecond laser pulses

We investigate the generation of MeV electrons in relativistic multi-picosecond laser–solid interactions, using two-dimensional particle-in-cell simulations. Scanning a parameter space of intensities from 10 18 to 10 20 W/cm 2 and pulse durations between 100 fs and 10 ps, we discuss scalings of the effective hot electron temperature and MeV electron dose relevant to applications, as well as the direct laser acceleration mechanism that drives electrons to energies much higher than the ponderomotive potential of the laser pulse.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Bioaerosols are the dominant source of warm-temperature immersion-mode INPs and drive uncertainties in INP predictability

Ice-nucleating particles (INPs) are rare atmospheric aerosols that initiate primary ice formation, but accurately simulating their concentrations and variability in large-scale climate models remains a challenge. Doing so requires both simulating major particle sources and parameterizing their ice nucleation (IN) efficiency. Validating and improving model predictions of INP concentrations requires measuring their concentrations delineated by particle type. We present a method to speciate INP concentrations into contributions from dust, sea spray aerosol (SSA), and bioaerosol. Field campaign data from Bodega Bay, California, showed that bioaerosols were the primary source of INPs between –12° and –20°C, while dust was a minor source and SSA had little impact. We found that recent parameterizations for dust and SSA accurately predicted ambient INP concentrations. However, the model did not skillfully simulate bioaerosol INPs, suggesting a need for further research to identify major factors controlling their emissions and INP efficiency for improved representation in models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Simulation of the impact of particle recycling on the plasma in MPS-LD device based on the BOUT++ LPD module

A linear plasma device (LPD) module has been developed under the BOUT++ framework to simulate plasma transport in the MPS-LD. However, previously, the LPD module used a simplistic neutral particle model that only includes particle density and velocity, which prevents the full understanding of the plasma-neutrals interactions. In this work, we further optimize the neutral model by using a more complete neutral fluid model containing the continuity equation, momentum equation, and energy equation. The reactions such as charge exchange, excitation, and radiation collisions are included. Since the neutral particle source is mainly provided by particle recycling from the target, a particle recycling model is employed, which includes both fast reflection and slow thermal release. The upgraded LPD module is applied to simulate the argon (Ar) discharge experiment of MPS-LD, and the benchmark against experiment measurement and SOLPS-ITER simulation results are presented. Good agreements are obtained, showing the validation of the upgraded module. After that, the impact of particle recycling on Ar plasma is investigated. It is found that a higher recycling coefficient (R) promotes the achievement of high-density plasma at the target. In conclusion, the recycled Ar atoms change target plasma pressure as well as plasma-neutral collisions, which both contribute to plasma momentum loss, thus promoting the rollover of ion flux to the target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

The influence of cooling rate on condensation of iron, aluminum, and uranium oxide nanoparticles

Fundamental observations of particle size distributions are needed to develop models that predict the fate and transport of radioactive materials in the atmosphere following a nuclear incident. The extent of material transport is influenced by the time scales of particle formation processes (e.g., condensation, coagulation). In this study, we investigated the influence of cooling time scales on size distributions of uranium, aluminum, and iron oxide particles that are synthesized separately under identical run conditions inside the controlled environment of an argon plasma flow reactor. Two distinct temperature distributions are imposed along the flow reactor by varying the argon flow rate downstream of the plasma torch. The vaporized reactants of uranium, aluminum, and iron are cooled from about 5000K to 1000K before they are collected on silicon wafers for ex situ scanning electron microscope analysis. The microscope images show that the sizes of the largest aluminum and iron oxide particles heavily depend on the cooling time scales, whereas significant size variation with cooling rate is not observed for uranium oxide particles. In addition, the size distribution of aluminum oxide particles exhibits the broadest range among all three metal oxides studied. We performed simulations of particle size distributions using a kinetic model that couples gas phase oxidation chemistry with particle formation processes, including nucleation, condensation, and coagulation. The model results demonstrate the strong sensitivity of particle size distribution to different cooling histories (i.e., temperature vs residence time) along the flow reactor. In conclusion, the kinetic model also helps identify directions for future research to improve the predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterization of lift force and torque in prolate ellipsoid suspensions

The paper derives correlations for lift force and fluid torques acting on stationary prolate ellipsoid suspensions of aspect ratio (AR) 2.5, 5, and 10 subjected to uniform flow. Here, Particle Resolved Simulations (PRS) are conducted on a suspension of infinite extent in two directions for Reynolds number 10≤Re≤200 and solid fractions (φ) between 0.1≤φ≤0.3.The suspension-mean lift-to-drag ratio varies between 7% to 14% at Re=10 which increases to 14%~22% at Re=200. The torque-induced tip rotational acceleration can reach 38%~85% of drag-induced translational acceleration at Re=200. Single particle lift force and torque correlations of (Fröhlich et al., 2020) are modified and adapted to predict current angular-mean lift and torque data. The resulting lift correlation captures the PRS data within an average deviation below 7%. Torque exhibits a somewhat more complex dependency at AR=10 than the assumed sinθ ∙ cosθ variation but nevertheless the correlations predict angular-mean values with mean relative deviations of 16.6% at AR=10.

42 ENGINEERING↗
DOE OSTI2021

Extended particle absorber for efficient modeling of intense laser-solid interactions

Here, an extended thermal particle boundary condition is devised to more efficiently and accurately model laser–plasma interactions in overdense plasmas. Particle-in-cell simulations of such interactions require many particles per cell, and a large region of background plasma is often necessary to correctly mimic a semi-infinite plasma and avoid electron refluxing from a truncated plasma. For long-pulse lasers of many picoseconds, such constraints can become prohibitively expensive. Here, an extended particle boundary condition (absorber) is designed that instantaneously stops and re-emits energetic particles streaming toward the simulation boundary over a defined region, allowing sufficient time and space for a suitably cool return current to develop in the background plasma. Tunable parameters of the absorber are explained, and simulations using the absorber with a 3-ps laser are shown to accurately reproduce those of a causally separated boundary while requiring only 20% the number of particles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Adaptive Spatially Aware I/O for Multiresolution Particle Data Layouts

Large-scale simulations on nonuniform particle distributions that evolve over time are widely used in cosmology, molecular dynamics, and engineering. Such data are often saved in an unstructured format that neither preserves spatial locality nor provides metadata for accelerating spatial or attribute subset queries, leading to poor performance of visualization tasks. Furthermore, the parallel I/O strategy used typically writes a file per process or a single shared file, neither of which is portable or scalable across different HPC systems. We present a portable technique for scalable, spatially aware adaptive aggregation that preserves spatial locality in the output. We evaluate our approach on two supercomputers, Stampede2 and Summit, and demonstrate that it outperforms prior approaches at scale, achieving up to 2.5× faster writes and reads for nonuniform distributions. Furthermore, the layout written by our method is directly suitable for visual analytics, supporting low-latency reads and attribute-based filtering with little overhead.

Usher, Will↗
DOE OSTI2026

Reconstruction of 6D Phase Space

A ‘Phase Space’ is a mathematical representation of all possible physical states of matter of a physical volume or system. Particle beams at Fermilab exist in a six-dimensional phase space: three position dimensions, and three momentum dimensions. To ‘reconstruct’ that space means to take measurement data from virtual detectors along those beams and map out where particles are and how they’re moving, using computational methods. In this experiment, we simulated a particle beam (Fig 1) and used the position distribution of each particle at each detector to map out the magnitude of the beam’s initial momentum.

Shirlee, Jermaine [DuPage Coll.]↗
DOE OSTI2023

Asymmetric Dual-Grating Dielectric Laser Accelerator Optimization

Although hundreds of keV in energy gain have already been demonstrated in dielectric laser accelerators (DLAs), the challenge of creating structures that can confine electrons for multiple millimeters remains. We focus here on dual gratings with single-sided drive, which have experimentally demonstrated energy modulation numerous times. Using a Finite-Difference Time-Domain simulation to find the fields within various DLA structures and correlating these results with particle tracking simulation, we look at the impact of teeth height and width, as well as gap and offset, on the performance of these structures. We find a tradeoff between electron throughput and acceleration; however, we also find that for any given grating geometry, there is a gap and offset that will allow some charge acceleration. For our 780 nm laser wavelength, this results in a 1200 nm optimal gap size for most gratings.

Crisp, Sophie (ORCID:0000000327503727)↗
DOE OSTI2024

Transport and losses of energetic particles in tokamaks in the presence of Alfvén activity using the new full orbit TAPaS code coupled to FAR3d

Recent developments and tools integrated into the TAPaS code are presented, enabling realistic scenario simulations of particle dynamics within experimental tokamak magnetic equilibria. In particular, the enhanced capabilities of TAPaS enable seamless coupling with external simulations, provided the metric and equilibrium magnetic field of the external code are known. Coupling TAPaS with the gyro-fluid code FAR3d, the transport and losses of energetic particles in the presence Alfvén eigenmodes (AEs) in DIII-D plasma discharge #159243 were investigated. Detailed analyses of prompt losses with and without collisions were performed. Then, further analysis was performed in the presence of electromagnetic perturbations resulting from AEs activity. The results indicate that, for the energies and the initial conditions considered here, the presence of AEs enhances the particle losses.

Alfven eigenmodes↗
DOE OSTI2021

A simplified integrated framework for predicting the economic impacts of feedstock variations in a catalytic fast pyrolysis conversion process

Feedstock attributes of lignocellulosic biomass, such as particle size, compositional makeup, and moisture content, can vary substantially even within pre-processed materials and have a significant effect on conversion in fast pyrolysis-based processes. However, the economic impacts of these attributes are not well understood. To address this, biomass deconstruction phenomena captured with a versatile particle-scale simulation were linked to techno-economic impacts via reduced-order models. Parametric analysis of the particle-scale model, which was validated using literature data, was used in combination with multiple linear regression models to develop correlations between feedstock attributes and yields of pyrolysis oil, gas, and char. Yields were then correlated with the minimum fuel selling price (MFSP) using a techno-economic model, bridging the gap between physics-based biomass conversion simulations and predictions of MFSP for a catalytic fast-pyrolysis process. Empirical correlations derived from the literature regarding the impact of mineral matter (ash) on oil yield were also considered. The model correlations deployed in the integrated framework capture the impacts of variation in feedstock attributes on the MFSP. Variations in ash were shown to have the biggest impact, varying MFSP by -13%/+22% due to catalytic effects and lower relative amounts of convertible lignocellulosic material. It was also found that, if ash can be controlled to low levels, the increased extractives in forest residues can help compensate for some yield losses associated with increased ash. As a result, other inputs considered (particle size, moisture content, and reactor temperature) had relatively negligible effects on process economics within the ranges analyzed considering particle-scale effects alone.

BIOMASS FUELS↗
DOE OSTI2021

A multi-sheath model for highly nonlinear plasma wakefields

An improved description for nonlinear plasma wakefields with phase velocities near the speed of light is presented and compared against fully kinetic particle-in-cell simulations. These wakefields are excited by intense particle beams or lasers pushing plasma electrons radially outward, creating an ion bubble surrounded by a sheath of electrons characterized by the source term S≡−1enp(ρ−Jz/c), where ρ and Jz are the charge and axial current densities, respectively. Previously, the sheath source term was described phenomenologically with a positive-definite function, resulting in a positive definite wake potential. In reality, the wake potential is negative at the rear of the ion column which is important for self-injection and accurate beam loading models. To account for this, we introduce a multi-sheath model in which the source term, S, of the plasma wake can be negative in regions outside the ion bubble. Using this model, we obtain a new expression for the wake potential and a modified differential equation for the bubble radius. Numerical results obtained from these equations are validated against particle-in-cell simulations for unloaded and loaded wakes. The new model provides accurate predictions of the shape and duration of trailing bunch current profiles that flatten plasma wakefields. It is also used to design a trailing bunch for a desired longitudinally varying loaded wakefield. We present beam loading results for laser wakefields and discuss how the model can be improved for laser drivers in future work. Finally, we discuss differences between the predictions of the multi- and single-sheath models for beam loading.

Dalichaouch, T. N. (ORCID:0000000247350150)↗