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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Exascale Programming Approaches for Accelerated Climate Modeling for Energy

The Accelerated Climate Modeling for Energy (ACME) program is a leading-edge climate and Earth system model designed to address the U.S. Department of Energy (DOE) mission needs. The ACME project involves collaboration between seven National Laboratories, the National Center for Atmospheric Research, four academic institutions, and one private-sector company. The ACME project funds ongoing efforts to ensure the model continues to make efficient use of DOE Leadership Computing Facilities (LCFs) in order to best address the three driving grand challenge science questions:Water cycle: How will more realistic portrayals of features important to the water cycle (resolution, clouds, aerosols, snowpack, river routing, land use) affect river flow and associated freshwater supplies at the watershed scale?Cryosphere systems: Could a dynamical instability in the Antarctic ice sheet be triggered within the next 40 years?Biogeochemistry: What are the contributions and feedbacks from natural and managed systems to current greenhouse gas fluxes, and how will those factors and associated fluxes evolve in the future?

Norman, Matthew↗
DOE OSTI2022

Computer-aided design file format for additive manufacturing and methods of file generation

A method of generating a tessellated output file comprising receiving a computer-aided design (CAD) model file defining a CAD model including a plurality of vertices, a plurality of curves, a plurality of surfaces, and at least one volume; generating base polygon data defining the CAD model for additive manufacturing, the base polygon data including a plurality of connected polygons, each polygon including a plurality of nodes, a plurality of edges, and a face; generating data for a vertex metadata container including a listing of CAD model vertices and one polygon node associated with each CAD model vertex; generating data for a curve metadata container including a listing of CAD model curves and at least one polygon edge associated with each CAD model curve; and generating data for a surface metadata container including a listing of CAD model surfaces and at least one polygon face associated with each CAD model surface.

Vernon, Gregory John↗
DOE OSTI2015

X-ray computed tomography of wood-adhesive bondlines: Attenuation and phase-contrast effects

Microscale X-ray computed tomography (XCT) is discussed as a technique for identifying 3D adhesive distribution in wood-adhesive bondlines. Visualization and material segmentation of the adhesives from the surrounding cellular structures require sufficient gray-scale contrast in the reconstructed XCT data. Commercial wood-adhesive polymers have similar chemical characteristics and density to wood cell wall polymers and therefore do not provide good XCT attenuation contrast in their native form. Here, three different adhesive types, namely phenol formaldehyde, polymeric diphenylmethane diisocyanate, and a hybrid polyvinyl acetate, are tagged with iodine such that they yield sufficient X-ray attenuation contrast. However, phase-contrast effects at material edges complicate image quality and segmentation in XCT data reconstructed with conventional filtered backprojection absorption contrast algorithms. A quantitative phase retrieval algorithm, which isolates and removes the phase-contrast effect, was demonstrated. The paper discusses and illustrates the balance between material X-ray attenuation and phase-contrast effects in all quantitative XCT analyses of wood-adhesive bondlines.

36 MATERIALS SCIENCE↗
DOE OSTI2015

TU-F-CAMPUS-I-05: Parameterization of the Noise Power Spectrum in X-Ray Computed Tomography

Purpose: The purpose of this work was to develop a method so that the noise power spectrum (NPS) can be approximated for arbitrary levels of mAs, from a single determination in CT. Methods: The NPS is factorized into 2 components, 1) a parameterized function representing the 1D normalized spatial frequency distribution and 2) a function to scale the magnitude of 1) for arbitrary values of mAs. The 1D NPS, normalized by image variance (NNPS), was determined for 2 FBP reconstruction kernels (smoothing and edge enhancing) for 400 mAs. The NNPS were fit to the parameterized function and a scaling function was established to approximate the image variance at arbitrary values of mAs. Using the root mean square error normalized by the maximum value (NRMSE), the NPS approximated with the factorization method was compared to the NPS determined at 5 different mAs levels. Results: The factorization resulted in a set of 7 coefficients that can be used to approximate the 1D NPS, for arbitrary levels of mAs, for the convolution kernels studied in this work. The approximated NPS (factorization) agreed well with the determined NPS for all mAs levels. The greatest NRMSE was 0.02 and was observed for the edge enhancing kernel. Conclusion: The proposed factorization method has been demonstrated as applicable for FBP reconstruction. It can be used to approximate the 1D NPS for arbitrary levels of mAs, from a single NPS determination. Furthermore, approximations of the 1D NPS can conveniently be distributed since the factorization method only used 7 coefficients in the approximation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

2011 Release of the Evaluated Nuclear Data Library (ENDL2011.0)

LLNL’s Computational Nuclear Physics Group and Nuclear Theory and Modeling Group have collaborated to produce the last of three major releases of LLNL’s evaluated nuclear database, ENDL2011. ENDL2011 is designed to support LLNL’s current and future nuclear data needs by providing the best nuclear data available to our programmatic customers. This library contains many new evaluations for radiochemical diagnostics, structural materials, and thermonuclear reactions. We have made an effort to eliminate all holes in reaction networks, allowing in-line isotopic creation and depletion calculations. We have striven to keep ENDL2011 at the leading edge of nuclear data library development by reviewing and incorporating new evaluations as they are made available to the nuclear data community. Finally, this release is our most highly tested release as we have strengthened our already rigorous testing regime by adding tests against IPPE Activation Ratio Measurements, many more new critical assemblies and a more complete set of classified testing (to be detailed separately).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Advanced multimaterial shape optimization methods as applied to advanced manufacturing of wind turbine generators

Abstract Currently, many utility‐scale wind turbine generator original equipment manufacturers are dependent on imported rare earth permanent magnets, which are susceptible to market risks from cost instability. To lower the production costs of these generators and stay competitive in the market, several small wind manufacturers are pursuing continuous improvements to both generator design and manufacturing. However, traditional design and manufacturing methods have yielded marginal improvements in wind power performance. This work presents novel methods to redesign a baseline 15‐kW wind turbine generator with reduced rare‐earth permanent magnets by leveraging cutting‐edge three‐dimensional (3D) printed polymer‐bonded permanent magnets and steel. Symmetric, asymmetric, and multimaterial‐magnet parametrization methods are introduced for shape optimization. We extend the symmetric and asymmetric methods to the back iron in the stator to further investigate the impact and opportunities for performance improvements with lesser active materials. We employ a design‐of‐experiments approach with parametric computer‐aided design for shape generation and evaluate different designs by magneto‐thermal modeling and finite‐element analysis. We use adaptive sampling technique to identify better performing designs with lesser magnet mass, higher efficiency, and lower cogging torque when compared with the baseline generator. Asymmetric pole designs resulted in a magnet mass in the range of 4.77–5.37 kg, which was 27%–35% lighter than the baseline generator, suggesting that a new design freedom exists that can be enabled by advanced manufacturing, such as 3D printing. Shaping the back iron in the stator resulted in material savings in electrical steel of up to 14.62 kg, which was 20% lighter than the baseline stator. We conducted a structural analysis to evaluate an optimized asymmetric rotor design from the point of view of mechanical integrity and air‐gap stiffness. The magnetically optimal shape profile was shown as having a positive impact on the radial stiffness, and an optimal solution was discovered to reduce the structural mass by nearly 30 kg, which was 29% lighter than the baseline.

17 WIND ENERGY↗
DOE OSTI2022

Influence of Aerosol Embedded in Shallow Cumulus Cloud Fields on the Surface Solar Irradiance

Ubiquitous shallow cumulus clouds are associated with complex variability in surface solar irradiance (SSI). Aerosol embedded in the cloud field typically has a much smaller overall radiative effect, but can significantly perturb the shape of the SSI probability density function (PDF). These perturbations have important implications for several applications that utilize SSI, but are poorly quantified and are the subject of this study. Multiple cases of shallow cumulus cloud fields with embedded aerosol are simulated at the Southern Great Plains Atmospheric Observatory using large eddy simulation (LES). The LES-derived cloud and aerosol fields are then ingested into Monte Carlo three-dimensional (3D) radiative transfer to simulate SSI. We find a variety of perturbations to the SSI PDF that depend on aerosol presence and optical properties. The processes leading to these perturbations include extinction of the direct beam that often increases from the clear-sky region toward cloud edge due to aerosol hygroscopic growth, and scattering of radiation by aerosol into cloud shadows. The ability to predict the SSI PDF in the presence of aerosol is assessed by adding three representative aerosol optical properties into an existing machine learning framework. We show that machine learning accurately predicts the SSI PDF across a wide range of conditions with negligible computational expense. Importance metrics reveal the relatively high influence of aerosol optical properties in making the predictions. These new findings highlight the important role that aerosol plays in SSI variability for highly 3D cloud-aerosol environments and provides a computationally efficient route forward for its simulation.

3D radiative transfer↗
DOE OSTI2022

Resolution of 100 photons and quantum generation of unbiased random numbers

Macroscopic quantum phenomena, such as observed in superfluids and superconductors, have led to promising technological advancements and some of the most important tests of fundamental physics. At present, quantum detection of light is mostly relegated to the microscale, where avalanche photodiodes are very sensitive to distinguishing single-photon events from vacuum but cannot differentiate between larger photon-number events. Beyond this, the ability to perform measurements to resolve photon numbers is highly desirable for a variety of quantum information applications including computation, sensing, and cryptography. True photon-number resolving detectors do exist, but they are currently limited to the ability to resolve on the order of 10 photons, which is too small for certain proposals. In this work, we extend photon measurement into the mesoscopic regime by implementing a detection scheme based on multiplexing highly quantum-efficient transition-edge sensors to accurately resolve photon numbers between zero and 100. Further, we then demonstrate the use of our system by implementing a quantum random number generator with no inherent bias. This method is based on sampling a coherent state in the photon-number basis and is robust against environmental noise, phase and amplitude fluctuations in the laser, loss and detector inefficiency as well as eavesdropping. Beyond true random number generation, our detection scheme serves as a means to implement quantum measurement and engineering techniques valuable for photonic quantum information processing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Investigation of local distortion effects on X-ray absorption of ferroelectric perovskites from first principles simulations

Understanding the role of ferroelectric polarization in modulating the electronic and structural properties of crystals is critical for advancing these materials for overcoming various technological and scientific challenges. However, due to difficulties in performing experimental methods with the required resolution, or in interpreting the results of methods therein, the nanoscale morphology and response of these surfaces to external electric fields has not been properly elaborated. Here, in this work, we investigate the effect of ferroelectric polarization and local distortions in a BaTiO 3 perovskite, using two widely used computational approaches which treat the many-body nature of X-ray excitations using different philosophies, namely the many-body, delta-self-consistent-field determinant (mb-ΔSCF) and the Bethe–Salpeter equation (BSE) approaches. We show that in agreement with our experiments, both approaches consistently predict higher excitations of the main peak in the O–K edge for the surface with upward polarization. However, the mb-ΔSCF approach mostly fails to capture the L 2,3 separations at the Ti–L edge, due to the absence of spin–orbit coupling in Kohn–Sham density functional theory (KS-DFT) at the generalized gradient approximation level. On the other hand, and most promising, we show that application of the GW/BSE approach successfully reproduces the experimental XAS, both the relative peak intensities as well as the L 2,3 separations at the Ti–L edges upon ferroelectric switching. Thus simulated XAS is shown to be a powerful method for capturing the nanoscale structure of complex materials, and we underscore the need for many-body perturbation approaches, with explicit consideration of core-hole and multiplet effects, for capturing the essential physics in these systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

GAMMA-RAY BURST AFTERGLOW LIGHT CURVES FROM A LORENTZ-BOOSTED SIMULATION FRAME AND THE SHAPE OF THE JET BREAK

The early stages of decelerating gamma-ray burst (GRB) afterglow jets have been notoriously difficult to resolve numerically using two-dimensional hydrodynamical simulations even at very high resolution, due to the extreme thinness of the blast wave and high outflow Lorentz factors. However, these resolution issues can be avoided by performing the simulations in a boosted frame, which makes it possible to calculate afterglow light curves from numerically computed flows in sufficient detail to accurately quantify the shape of the jet break and the post-break steepening of the light curve. Here, we study afterglow jet breaks for jets with opening angles of 0.05, 0.1, and 0.2 radians decelerating in a surrounding medium of constant density, observed at various angles ranging from on-axis to the edge of the jet. A single set of scale-invariant functions describing the time evolution of afterglow synchrotron spectral break frequencies and peak flux, depending only on jet opening angle and observer angle, are all that is needed to reconstruct light curves for arbitrary explosion energy, circumburst density and synchrotron particle distribution power law slope p. These functions are presented in the paper. Their time evolutions change directly following the jet break, although an earlier reported temporary post-break steepening of the cooling break is found to have been resolution-induced. We compare synthetic light curves to fit functions using sharp power law breaks as well as smooth power law transitions. We confirm our earlier finding that the measured jet break time is very sensitive to the angle of the observer and can be postponed significantly. We find that the difference in temporal indices across the jet break is larger than theoretically anticipated and is about -(0.5 + 0.5p) below the cooling break and about -(0.25 + 0.5p) above the cooling break, both leading to post-break slopes of roughly about 0.25 - 1.3p, although different observer angles, jet opening angles and heuristic descriptions of the break introduce a wide range of temporal indices. Nevertheless, the post-break slope from our constant density interstellar medium simulations is sufficiently steep to be hard to reconcile with post-break slopes measured for the Swift sample, suggesting that Swift GRBs mostly do not explode in a homogeneous medium or that the jet breaks are hidden from view by additional physics such as prolonged energy injection or viewing angle effects. A comparison between different smooth power law fit functions shows that although smooth power law transitions of the type introduced by Harrison et al. often provide better fits, smooth power law transitions of the type introduced by Beuermann et al. or even sharp power law fits are easier to interpret in terms of the underlying model. Light curves and spectral break and peak flux evolution functions will be made publicly available online at http://cosmo.nyu.edu/afterglowlibrary.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Graph Metric Learning Quantifies Morphological Differences between Two Genotypes of Shoot Apical Meristem Cells in Arabidopsis

We present a method for learning “spectrally descriptive” edge weights for graphs. We generalize a previously known distance measure on graphs (Graph Diffusion Distance), thereby allowing it to be tuned to minimize an arbitrary loss function. Because all steps involved in calculating this modified GDD are differentiable, we demonstrate that it is possible for a small neural network model to learn edge weights which minimize loss. We apply this method to discriminate between graphs constructed from shoot apical meristem images of two genotypes of Arabidopsis thaliana specimens: wild-type and trm678 triple mutants with cell division phenotype. Training edge weights and kernel parameters with contrastive loss produces a learned distance metric with large margins between these graph categories. We demonstrate this by showing improved performance of a simple k-nearest-neighbors classifier on the learned distance matrix. We also demonstrate a further application of this method to biological image analysis. Once trained, we use our model to compute the distance between the biological graphs and a set of graphs output by a cell division simulator. Comparing simulated cell division graphs to biological ones allows us to identify simulation parameter regimes which characterize mutant vs. wild-type Arabidopsis cells. We find that trm678 mutant cells are characterized by increased randomness of division planes and decreased ability to avoid previous vertices between cell walls.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Ideal gas in a strong gravitational field: Area dependence of entropy

We study the thermodynamic parameters like entropy, energy etc. of a box of gas made up of indistinguishable particles when the box is kept in various static background spacetimes having a horizon. We compute the thermodynamic variables using both statistical mechanics as well as by solving the hydrodynamical equations for the system. When the box is far away from the horizon, the entropy of the gas depends on the volume of the box except for small corrections due to background geometry. As the box is moved closer to the horizon with one (leading) edge of the box at about Planck length (L{sub p}) away from the horizon, the entropy shows an area dependence rather than a volume dependence. More precisely, it depends on a small volume A{sub perpendicular}L{sub p}/2 of the box, up to an order O(L{sub p}/K){sup 2} where A{sub perpendicular} is the transverse area of the box and K is the (proper) longitudinal size of the box related to the distance between leading and trailing edge in the vertical direction (i.e. in the direction of the gravitational field). Thus the contribution to the entropy comes from only a fraction O(L{sub p}/K) of the matter degrees of freedom and the rest are suppressed when the box approaches the horizon. Near the horizon all the thermodynamical quantities behave as though the box of gas has a volume A{sub perpendicular}L{sub p}/2 and is kept in a Minkowski spacetime. These effects are: (i) purely kinematic in their origin and are independent of the spacetime curvature (in the sense that the Rindler approximation of the metric near the horizon can reproduce the results) and (ii) observer dependent. When the equilibrium temperature of the gas is taken to be equal to the horizon temperature, we get the familiar A{sub perpendicular}/L{sub p}{sup 2} dependence in the expression for entropy. All these results hold in a D+1 dimensional spherically symmetric spacetime. The analysis based on methods of statistical mechanics and the one based on thermodynamics applied to the gas treated as a fluid in static geometry, lead to the same results showing the consistency. The implications are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Coupling Exascale Multiphysics Applications: Methods and Lessons Learned

With the growing computational complexity of science and the complexity of new and emerging hardware, it is time to re-evaluate the traditional monolithic design of computational codes. One new paradigm is constructing larger scientific computational experiments from the coupling of multiple individual scientific applications, each targeting their own physics, characteristic lengths, and/or scales. We present a framework constructed by leveraging capabilities such as in-memory communications, workflow scheduling on HPC resources, and continuous performance monitoring. This code coupling capability is demonstrated by a fusion science scenario, where differences between the plasma at the edges and at the core of a device have different physical descriptions. This infrastructure not only enables the coupling of the physics components, but it also connects in situ or online analysis, compression, and visualization that accelerate the time between a run and the analysis of the science content. Results from runs on Titan and Cori are presented as a demonstration.

Choi, Jong Youl↗
DOE OSTI2021

Neutron computed tomography of B12W and M8N socket sections of the Arecibo telescope

From neutron user principal investigator: We kindly request the public release of three neutron imaging datasets through ONCat. All datasets were collected from two forensic specimens, B12W and M8N, sectioned from zinc-filled steel-wire sockets recovered from the collapsed Arecibo Telescope. The dataset titled “Neutron radiographs of B12W and M8N socket sections of the Arecibo telescope” contains normalized two-dimensional (2D) neutron radiographs of the specimens, showing the geometry and spatial distribution of the steel wires embedded within the zinc matrix, as well as internal features such as voids and cracks. The dataset titled “Neutron computed tomography of B12W and M8N socket sections of the Arecibo telescope” contains normalized 2D neutron projection images acquired over a range of specimen rotation angles for one selected region of each specimen. These projection images were used to reconstruct three-dimensional (3D) tomographic volumes that reveal the embedded-wire geometry and internal defects. The dataset titled “Bragg edge imaging (BEI) of B12W and M8N socket sections of the Arecibo telescope” contains six time-of-flight (TOF) neutron imaging datasets, three from each specimen, acquired at regions of interest selected based on the radiographs. The spatially resolved 2D TOF images show the zinc matrix and embedded steel wires, and the wavelength-dependent neutron transmission data were used to characterize crystallographic texture within the zinc. All components and their condition are in the public domain as they are the property of the National Science Foundation (NSF). The neutron imaging data, part geometries, and detailed forensic information have been widely published in the Arecibo Telescope Collapse Forensic Report by Thornton Tomasetti Engineers and others (NASA report and NASEM report).

Bilheux, Hassina↗
DOE OSTI2023

Disorder, interactions, and their interplay in novel narrow-gap Dirac materials and Weyl semimetals

Progress of the modern day condensed matter physics is to a large extent driven by the synthesis of new materials, advances in their experimental characterization and theoretical description. Recent discoveries of novel gapless Weyl semimetals, such as NaBi,CdAs, and BiTe-based films, in which magnetic dopants essentially suppress the gap, have added to the family of graphene and topological insulators actively investigated over the past decade. With the field of novel semimetals rapidly maturing, its focus necessarily shifts from demonstrations of the feasibility of such materials to their quantitative characterization. While the transport and optical properties of graphene and topological insulators are well captured within the picture of free non-interacting electrons, gapless 3D Weyl semimetals and narrow-gap 2D semiconductors with Dirac spectrum are known to be extremely susceptible to disorder and electron-electron interactions. This susceptibility obscures the manifestations of nontrivial band structure -- like quantum anomalous Hall effect -- of the new topological materials. Among particular projects to be addressed are: 1) optical conductivity of 3D gapless Dirac fermions in the presence of smooth disorder, 2) interplay of disorder and Coulomb interactions in the spectral properties of such fermions, 3) formation and structure of the impurity band with Coulomb supercritical clusters, 4) Coulomb interaction-driven renormalization of the electron spectrum and of the transport response in the presence of strong magnetic field, 5) instanton approach to the disorder-induced fluctuation states in zero-gap 3D materials, and 6) the role of disorder in quantum anomalous Hall effect. The proposal relies upon the investigators' previous broad expertise in interacting and disordered electron systems. The methods to be employed include perturbative diagrammatic technique, non-perturbative instanton and self-consistent approximations, hydrodynamics of electron liquid. Both analytical as well as numerical approaches are to be employed. The anticipated broader outcome of the proposal includes gaining an in-depth understanding of the interplay of the disorder and interactions under the conditions when this interplay has the most dramatic impact on observables. Traditionally, interaction effects are among the most challenging and interesting problems of condensed matter physics. Similarly, disordered systems typically present very difficult but extremely rich problems in the description of various materials. Importantly, understanding the spectral and transport properties of such materials not only presents the fundamental objective, but is also of particular interest for many applications, such as computation, memory, optics, plasmonics. In particular realization of the quantum anomalous Hall effect may lead to the development of low-power-consumption electronics. Indeed, a major constraint for practical use of the quantum Hall effect is limited by the requirement of the quantizing magnetic field. At the same time, the quantum anomalous Hall effect samples exhibit non-dissipative edge quantum transport in a zero magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Analysis of Covariance Intersection For Triangulation

In this document I will discuss different implementations of Covariance Intersection (CI) for object triangulation as well as the robustness of CI. For CI methods we will compare the performance of different methods and discuss edge cases which must be considered. For robustness we will focus on the impact of removing sensors on the final fused estimate. Here we look at factors which influence the final fused covariance matrix.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Artificial-Intelligence Aided Design and Synthesis of Novel Layered 2D Multi-Principal Element Materials for Energy Storage (Final Report)

This DOE-EPSCoR project aimed to predict, synthesize, and characterize novel layered two-dimensional (2D) high-entropy materials (HEMs). These 2D-HEMs, composed of multiple principal elements in nearly equal concentrations, are distinct from traditional 2D materials (typically containing two or three elements) and conventional alloys (dominated by a single primary element with minor secondary additions). Their unique structural and compositional features enable significant lattice strain accommodation, resulting in enhanced electrode performance and potential applications in catalysis, hydrogen storage, sensing, quantum information technologies, and flexible electronics. The research focused on addressing four fundamental questions: (i) What combinations of elements can form stable and synthesizable 2D-HEMs? (ii) What mechanisms drive the stability and synthesizability of crystalline single-phase 2D-HEMs? (iii) How do local chemical disorder and defects influence the macroscopic electronic and mechanical properties? and (iv) What charge storage mechanisms are active in selectively synthesized 2D-HEMs for battery and supercapacitor electrode applications? To achieve these goals, the project employed an integrated theory-experiment approach, incorporating high-throughput first-principles calculations, theoretical modeling, data mining, experimental synthesis, and advanced characterization techniques. The advanced computing resources and state-of-the-art experimental characterization facilities at Oak Ridge National Laboratory (ORNL) were leveraged through collaboration. Beyond scientific advancements, the project contributed to workforce development. Two postdoctoral researchers and three graduate students at the University of Maine were trained through co-advising by ORNL scientists and collaborative interactions, strengthening their expertise in cutting-edge materials science.

36 MATERIALS SCIENCE↗