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DOE OSTI2021

Calculation of permanent magnet arrangements for stellarators: a linear least-squares method

A problem arising in several engineering areas is to design magnets outside a volume that produce a desired magnetic field inside it. One instance of this problem is stellarator design, where it has recently been shown that permanent magnets can provide the required shaping of the magnetic field. Here we demonstrate a robust and efficient algorithm REGCOIL_PM to calculate the spatial distribution of these permanent magnets. The procedure involves a small number of fixed-point iterations, with a linear least-squares problem solved at each step. Furthermore, the method exploits the Biot–Savart Law's exact linearity in magnetization density and approximate linearity in magnet size, for magnets far from the target region. No constraint is placed on the direction of magnetization, so Halbach solutions are found naturally, and the magnitude of the magnetization can be made uniformly equal to a target value.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Near-Surface Layer Perforations as Precursors to Fracture in Accumulative Roll Bonding of a Multilayered Metal Composite

We use micro-computed tomography (µ-CT) to characterize the sizes, shapes, and locations of layer perforation (LP) defects in laminates of copper (Cu) and tantalum (Ta) processed by accumulative roll bonding (ARB). One—termed Cu/Ta—was processed from an initial stacking of seven alternating Cu and Ta sheets, with the exterior sheets being Cu. In the other—termed Ta/Cu—the exterior sheets are Ta. Cu/Ta remained intact during processing and exhibits an approximately uniform spatial distribution of LPs. By contrast, Ta/Cu fractured by longitudinal splitting. LPs in this latter sample are concentrated near the sample surfaces. Moreover, their density increases with decreasing distance to the fracture surface. Furthermore, these findings show that materials undergoing ARB may remain intact, despite profuse formation of LPs, provided that the LPs are uniformly distributed. However, a non-uniform distribution of LPs is correlated with longitudinal splitting.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A New Capability of E4D For 3D Parallel Joint Inversion of DC Resistivity And Traveltime Data on Unstructured Mesh

A major challenge in interpreting geophysical data is how to derive consistent three-dimensional (3D) earth models of different physical properties from spatially and temporally limited measurements. Joint inversion with cross-gradient constraints is an approach to find such models by imposing structural similarities between different physical parameters. We have developed a parallel distributed-memory joint inversion code for direct-current (DC) resistivity and traveltime data using the cross-gradient constraint on unstructured mesh. The code utilizes existing E4D framework for parallel forward simulation, distributed storage and computation of the Jacobian matrix of forward operator, and parallel execution of matrix-vector multiplication during inversion. Besides, the joint inversion is solved by nonlinear conjugate gradient algorithm parallelized for DC resistivity and traveltime data. The joint inversion capability of E4D was tested using synthetic data from cross-borehole DC resistivity and traveltime data. The results indicate that the shape and size of the anomalies from the joint inversion are more reliable than those from separate inversions.

58 GEOSCIENCES↗

DOE OSTI2020

Formulation of autoconversion and drop spectra shape in shallow cumulus clouds

Two-moment autoconversion parameterizations as compared to accretion parameterizations exhibit significant errors suggesting that additional moments are needed to increase their accuracy. We develop a three-moment autoconversion parameterization using output from an LES model with size-resolved microphysics. Adding the third moment decreases the errors of parameterization and improves precipitation prediction. However, the errors are still significantly larger than errors of accretion rate. An analysis of the cloud drop size distributions (DSDs) in the simulated tropical convective cloud system reveals that most of DSDs have a significant fraction of cloud liquid water content (qc) in the mid-size droplet range (radii from 20 to 40 microns). Our data indicates that more than 30% of DSDs have over half of qc contained in the mid-size range and about 60% of spectra have, at least, one third of qc in this range. Even when the rain/drizzle mode is small (radar reflectivity Z < -10 dBZ), there is a significant number of spectra in which fraction of qc in the mid-size range is as large as 60%. These DSDs are more complex than the frequently used single-mode Gamma or Log-normal distributions, which usually do not have a considerable tail extending to the mid-size range and can be defined by three microphysical moments. The need to define DSDs by more than three moments explains the large errors in the three-moment autoconversion parameterization. The limitation of three-parameter Gamma or Log-normal distributions should be kept in mind when applying them in precipitating shallow Cu clouds.

Kogan, Yefim↗

DOE OSTI2022

Thermal Hysteresis and Ordering Behavior of Magnetic Skyrmion Lattices

The physics of phase transitions in two-dimensional (2D) systems underpins research in diverse fields including statistical mechanics, nanomagnetism, and soft condensed matter. However, many aspects of 2D phase transitions are still not well understood, including the effects of interparticle potential, polydispersity, and particle shape. Magnetic skyrmions are chiral spin-structure quasi-particles that form two-dimensional lattices. Here, in this study, we show, by real-space imaging using in situ cryo-Lorentz transmission electron microscopy coupled with machine learning image analysis, the ordering behavior of Néel skyrmion lattices in van der Waals Fe 3 GeTe 2 . We demonstrate a distinct change in the skyrmion size distribution during field-cooling, which leads to a loss of lattice order and an evolution of the skyrmion liquid phase. Remarkably, the lattice order is restored during field heating and demonstrates a thermal hysteresis. This behavior is explained by the skyrmion energy landscape and demonstrates the potential to control the lattice order in 2D phase transitions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Symmetry-Breaking Dendrimer Synthons in Colloidal Crystal Engineering with DNA

Breaking symmetry in colloidal crystals is challenging due to the inherent chemical and structural isotropy of many nanoscale building blocks. If a non-particle component could be used to anisotropically encode such building blocks with orthogonal recognition properties, one could expand the scope of structural and compositional possibilities of colloidal crystals beyond what is thus far possible with purely particle-based systems. In this work, we report the synthesis and characterization of novel DNA dendrimers that function as symmetry-breaking synthons, capable of programming anisotropic and orthogonal interactions within colloidal crystals. When the DNA dendrimers have identical sticky ends, they hybridize with DNA-functionalized nanoparticles to yield three distinct colloidal crystals, dictated by dendrimer size, including a structure not previously reported in the field of colloidal crystal engineering, Si 2 Sr. When used as symmetry-breaking synthons (when the sticky ends deliberately consist of orthogonal sequences), the synthesis of binary and ternary colloidal alloys with structures that can only be realized through directional interactions is possible. Furthermore, by modulating the extent of shape anisotropy within the DNA dendrimers, the local distribution of the nanoparticles within the crystals can be directed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Nanoscale clustering and fission product segregation in irradiated annular U-10Zr fuel

Zirconium (Zr) is added to uranium (U) to improve the performance of metallic fuel for fast reactor applications. This study employs transmission electron microscopy (TEM) and atom probe tomography (APT) to investigate nanoscale clustering of U and Zr, as well as segregation of fission products (FPs), in annular U-10Zr (in weight) metallic fuel irradiated at the Advanced Test Reactor (ATR). The results reveal variations in the shape, size, and chemical composition of clusters at different radial locations within the irradiated fuel cross-section. Zr-rich clusters exhibit higher concentration of FPs compared to U-rich clusters, potentially due to the co-precipitation of Zr and FPs in the fuel matrix during cooling at the end-of-life. In conclusion, this work complements the study of fuel constituents and fission product distribution across multiple length scales in irradiated U-10Zr metallic fuel.

Atom probe tomography↗

DOE OSTI2020

Soot formation and growth with palladium acetylacetonate-toluene injection in ethylene base flames investigated by in situ synchrotron small-angle X-ray scattering

Organo-Pd compounds as fuel additives are proven to have distinct catalytic effects on enhancing ignition and combustion performance. However, their effects on soot emission and the mechanism are not well-established. In this study, the effect of palladium acetylacetonate (Pd(C 5 H 7 O 2 ) 2 , Pd(acac) 2 ) on soot formation and growth was investigated experimentally. Different concentrations of Pd(acac)2 were added in the ethylene flames. Synchrotron small-angle X-ray scattering (SAXS) and transmission electron microscopy (TEM) were used to detect the soot particles to obtain the size, shape and morphology information. The results show that the Pd(acac) 2 addition with low concentration (100 ppm) suppresses the formation and growth of the primary soot particles at each height above the burner. As the addition concentration increases to 200 and 300 ppm, the size and volume fraction of the soot particles are decreased at the low flame region, and increased at the high flame region. Furthermore, detailed size distribution, morphology and nanostructure information of the soot particles at different flame heights are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Photo-printing of faceted DNA patchy particles

Patchy particles with shape complementarity can serve as building blocks for assembling colloidal superstructures. Alternatively, encoding information on patches using DNA can direct assembly into a variety of crystalline or other preprogrammed structures. Here, we present a tool where DNA is used both to engineer shape and to encode information on colloidal particles. Two reactive oil emulsions with different but complementary DNA (cDNA) brushes are assembled into CsCl-like crystalline lattices. The DNA brushes are recruited to and ultimately localized at the junctions between neighboring droplets, which gives rise to DNA-encoded faceted patches. The emulsions are then solidified by ultraviolet (UV) polymerization, producing faceted patchy particles. The facet size and DNA distribution are determined by the balance between the DNA binding energy and the elastic deformation energy of droplets. This method leads to a variety of new patchy particles with directional interactions in scalable quantities.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Quantifying Uncertainty in Ice Particle Velocity–Dimension Relationships Using MC3E Observations

Abstract Ice particle terminal fall velocity ( V t ) is fundamental for determining microphysical processes, yet remains extremely challenging to measure. Current theoretical best estimates of V t are functions of Reynolds number. The Reynolds number is related to the Best number, which is a function of ice particle mass, area ratio ( A r ), and maximum dimension ( D max ). These estimates are not conducive for use in most models since model parameterizations often take the form , where ( α , β ) depend on habit and D max . A previously developed framework is used to determine surfaces of equally plausible ( α , β ) coefficients whereby ice particle size/shape distributions are combined with V t best estimates to determine mass- ( V M ) or reflectivity-weighted ( V Z ) velocities that closely match parameterized V M ,SD or V Z ,SD calculated using the ( α , β ) coefficients using two approaches. The first uses surfaces of equally plausible ( a , b ) coefficients describing mass ( M )–dimension relationships (i.e., ) to calculate mass- or reflectivity-weighted velocity from size/shape distributions that are then used to determine ( α , β ) coefficients. The second investigates how uncertainties in A r , D max , and size distribution N ( D ) affect V M or V Z . For seven of nine flight legs flown on 20 and 23 May 2011 during the Mesoscale Continental Convective Clouds Experiment (MC3E), uncertainty from natural parameter variability—namely, the variability in ice particle parameters in similar meteorological conditions—exceeds uncertainties arising from different A r assumptions or D max estimates. The combined uncertainty between A r , D max , and N ( D ) produced smaller variability in ( α , β ) compared to varying M ( D ), demonstrating M ( D ) must be accurately quantified for model fall velocities. Primary sources of uncertainty vary considerably depending on environmental conditions. Significance Statement Ice particle fall velocity is fundamental for numerous processes within clouds, and hence is a critical property that must be accurately represented in weather and climate models. Using aircraft observations of ice particle shapes and sizes obtained in clouds behind midlatitude thunderstorms, this work develops a new framework for estimating ice particle fall velocities and their uncertainty, including quantifying the importance of different uncertainty sources from cloud microphysics measurements. Natural parameter variability contributes the most uncertainty in ice particle fall velocity estimates, although other sources can also be important contributors to uncertainty in certain conditions. Additional work examining ice particle data is needed to further understand how dependent uncertainty in certain ice particle properties are to local environmental conditions.

Meteorology & Atmospheric Sciences↗

DOE OSTI2022

Nonequilibrium effects and transverse spherocity in ultrarelativistic proton-nucleus collisions

We investigate the effects of nonequilibrium dynamics in small colliding systems by comparing a nonequilibrium transport approach, Parton-Hadron-String Dynamics (PHSD), with a (2+1)-dimensional viscous hydrodynamic model, VISHNew. Focusing on p + Pb collisions at energies available at the Large Hadron Collider, we extract the initial conditions for the hydrodynamic model from PHSD, in order to reduce the impact of the early out-of-equilibrium dynamics and focus on the traces of nonequilibrium in the ensuing medium evolution. We find that in the transport approach quantities like energy density and bulk viscous pressure are highly inhomogeneous on the transverse plane during the whole evolution, whereas the hydrodynamic simulations dissolve more efficiently the initial spatial irregularities, still keeping a high degree of inhomogeneity due to the smaller size and lifetime of the medium produced in p + Pb collisions with respect to heavy-ion reactions. As a first step that will help to identify the impact of these nonequilibrium effects on final observables in proton-nucleus collisions, we perform an analysis of the transverse spherocity, an event-shape observable able to distinguish between jetty and isotropic configurations of transverse momenta. We found that the spherocity distribution in PHSD is slightly shifted towards the isotropic limit with respect to the hydrodynamic result. Even though this dissimilarity is partially due to the difference in the final charged particle production, it mainly comes from the different description within the two frameworks of the medium produced in small colliding systems. This finding supports the idea that multidifferential measurements, such as those based on event categorization according to multiplicity and spherocity, are useful to study final-state observables in ultrarelativistic proton-nucleus collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Frequency Control and Disturbance Containment Using Grid-Forming Embedded Storage Networks

The paper presents a distributed approach for operating a network of inverter-based energy storage resources embedded in a bulk power system. Departing from their traditional role of steady-state reserves, the storage assets in the network are utilized as frequency-responsive resources shaping system dynamics. The power electronics converter systems interfacing the storage resources are equipped with local controllers designed to respond under transient disturbances. To this end, a safety-constrained distributed control strategy is explored. The paper compares the performance of converter-interfaced grid-forming and grid-following storage networks for fast frequency control and disturbance containment/localization. Sensitivity studies are performed to study the impact of storage size, steady-state dispatch, and controller design on dynamic performance. The findings are presented through case studies with results from the IEEE test systems.

Chatterjee, Kaustav (ORCID:0000000153273860)↗

DOE OSTI2023

An experiment-informed discrete element modelling study of knife milling for flexural biomass feedstocks

A discrete element method (DEM) based approach is used to study the relationships between material attributes (MAs), processing parameters (PPs), and quality attributes (QAs) for the knife milling of maize stalks. An approximate DEM shape model was conceptualized based on real maize stalks and calibrated based on experimental bending test data for flexural properties (elastic bending stiffness, elastic bending angle limit, elastoplastic ratio, etc.). DEM simulations of maize stalk comminution in a Jordan Reduction Solutions (“JRS”) knife mill were performed to investigate the relationships between the MAs (maize stalk size and breakage stress limit), PPs (impeller rotational speed), and QAs (mass throughput and output particle size distribution (PSD)). The DEM results suggest that stalk length has little influence on mass throughput and PSD, whilst stalks with larger cross sections tend to generate larger sizes of milled particles given the same breakage stress limit. Both the DEM and experimental results show that faster impeller rotation (or higher power) does not necessarily generate higher throughput or smaller output PSD, especially for maize stalks of higher breakage stress limit. The correlations between these MAs, PPs and QAs are found highly stochastic, though breakage stress limit dictates mass throughput, regardless of stalk size. The DEM-predicted output particle size tended to match the experimental data with coarse PSDs based on sieve size but showed weakened fidelity with finer material, indicating the potential for further model improvement.

09 BIOMASS FUELS↗

DOE OSTI2020

Gamma ray Imaging Based Methods to Improve the Accuracy of Uranium Holdup Quantification

Deposits in commercial uranium processing facilities of interest to nuclear safeguards are predominantly low enriched uranium (LEU). The shapes and sizes of holdup deposits can vary significantly, thus making it difficult to model the deposits accurately for calibration purposes. This presents a challenge to currently employed methods such as the Generalized Geometry Holdup (GGH) that rely on quantifying 235U mass by simplifying deposit shapes as a point, a line, or an area. In this work, gamma ray imaging using high energy resolution Germanium Gamma Imagers (GeGI™) is employed to determine the distribution of uranium inside the source containment. Two types of imaging methods are employed; coded-aperture imaging and Compton imaging. Gamma-ray emissions seen in different regions of the image are quantified using an inverse gamma-ray transport solver being developed at ORNL. Using measured data, the inverse method will be used to solve for unknown source parameters such as source matrix thickness, density, and attenuation due to container wall and shielding. The intrinsic efficiency of the detector is determined based on a library of built-in response functions and key dimensions of the detector (e.g., thickness and radius of the detector crystal). Measurements are performed in both imaging modalities using uranium sources of well-known masses and enrichments configured inside mocked-up holdup fixtures. Results from the two imaging modalities are intercompared. The paper presents preliminary results of the imaging measurements and the progress made in the computational methods to quantify uranium mass.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2023

Coordination and divergence in community assembly processes across co-occurring microbial groups separated by cell size

Setting the pace of life and constraining the role of members in food webs, body size can affect the structure and dynamics of communities across multiple scales of biological organization (e.g., from the individual to the ecosystem). However, its effects on shaping microbial communities, as well as underlying assembly processes, remain poorly known. Here, we analyzed microbial diversity in the largest urban lake in China and disentangled the ecological processes governing microbial eukaryotes and prokaryotes using 16S and 18S amplicon sequencing. We found that pico/nano-eukaryotes (0.22–20 μm) and micro-eukaryotes (20–200 μm) showed significant differences in terms of both community composition and assembly processes even though they were characterized by similar phylotype diversity. We also found scale dependencies whereby micro-eukaryotes were strongly governed by environmental selection at the local scale and dispersal limitation at the regional scale. Interestingly, it was the micro-eukaryotes, rather than the pico/nano-eukaryotes, that shared similar distribution and community assembly patterns with the prokaryotes. This indicated that assembly processes of eukaryotes may be coupled or decoupled from prokaryotes’ assembly processes based on eukaryote cell size. While the results support the important influence of cell size, there may be other factors leading to different levels of assembly process coupling across size classes. Additional studies are needed to quantitatively parse the influence of cell size versus other factors as drivers of coordinated and divergent community assembly processes across microbial groups. Regardless of the governing mechanisms, our results show that there are clear patterns in how assembly processes are coupled across sub-communities defined by cell size. These size-structured patterns could be used to help predict shifts in microbial food webs in response to future disturbance.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Data optimization for large batch distributed training of deep neural networks

Distributed training in deep learning (DL) is common practice as data and models grow. The current practice for distributed training of deep neural networks faces the challenges of communication bottlenecks when operating at scale, and model accuracy deterioration with an increase in global batch size. Present solutions focus on improving message exchange efficiency as well as implementing techniques to tweak batch sizes and models in the training process. The loss of training accuracy typically happens because the loss function gets trapped in a local minima. We observe that the loss landscape minimization is shaped by both the model and training data and propose a data optimization approach that utilizes machine learning to implicitly smooth out the loss landscape resulting in fewer local minima. Our approach filters out data points which are less important to feature learning, enabling us to speed up the training of models on larger batch sizes to improved accuracy.

Gahlot, Shubhankar↗

DOE OSTI2021

First detection of VHE gamma-ray emission from TXS 1515–273, study of its X-ray variability and spectral energy distribution

ABSTRACT We report here on the first multiwavelength (MWL) campaign on the blazar TXS 1515–273, undertaken in 2019 and extending from radio to very-high-energy gamma-rays (VHE). Up until now, this blazar had not been the subject of any detailed MWL observations. It has a rather hard photon index at GeV energies and was considered a candidate extreme high-synchrotron-peaked source. MAGIC observations resulted in the first-time detection of the source in VHE with a statistical significance of 7.6σ. The average integral VHE flux of the source is 6 ± 1 per cent of the Crab nebula flux above 400 GeV. X-ray coverage was provided by Swift-XRT, XMM–Newton, and NuSTAR. The long continuous X-ray observations were separated by ∼9 h, both showing clear hour scale flares. In the XMM–Newton data, both the rise and decay time-scales are longer in the soft X-ray than in the hard X-ray band, indicating the presence of a particle cooling regime. The X-ray variability time-scales were used to constrain the size of the emission region and the strength of the magnetic field. The data allowed us to determine the synchrotron peak frequency and classify the source as a flaring high, but not extreme synchrotron-peaked object. Considering the constraints and variability patterns from the X-ray data, we model the broad-band spectral energy distribution. We applied a simple one-zone model, which could not reproduce the radio emission and the shape of the optical emission, and a two-component leptonic model with two interacting components, enabling us to reproduce the emission from radio to VHE band.

Acciari, V. A.↗

DOE OSTI2022

Temporal and spatial laser intensification within nodular defects overcoated with multilayer dielectric mirrors over a wide range of defect geometries

The nodular defect shape and the laser incidence angle have a dramatic impact on the spatial distribution of light intensification within the nodule as well as how the laser light is drained from the defect. Nodular defect geometries unique to ion beam sputtering, ion-assisted deposition, and electron-beam (e-beam) deposition, respectively, are modeled in this parametric study over a wide range of nodular inclusion diameters and layer count for optical interference mirror coatings constructed with quarter-wave thicknesses and capped with a half wave of the low index material. It was found for hafnia ($n$=1.9) and silica ($n$=1.45) multilayer mirrors that the light intensification in nodular defects with a $C$ factor of 8, typical of e-beam deposited coatings deposited with a wide range of deposition angles, was maximized for a 24-layer design. For intermediate size inclusion diameters, increasing the layer count for normal incidence multilayer mirrors reduced the light intensification within the nodular defect. A second parametric study explored the impact of the nodule shape on the light intensification for a fixed number of layers. In this case, there is a strong temporal trend for the different nodule shapes. Narrow nodules tend to drain more laser energy through the bottom of the nodule into the substrate while wide nodules tend to drain more laser energy through the top of the nodule when irradiated at normal incidence. Further, at a 45° incidence angle, waveguiding is an additional method to drain laser energy from the nodular defect. Finally, laser light resonates within nodular defects longer than within the adjacent nondefective multilayer structure.

47 OTHER INSTRUMENTATION↗