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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 955 records · Page 53

Throughput-Oriented and Accuracy-Aware DNN Training with BFloat16 on GPU

Deep Neural Networks (DNNs) have transformed the field of artificial intelligence and achieved extraordinary success in many areas. The training of DNNs is commonly compute and memory-intensive, which has resulted in several optimizations in the training phase. Among them, reduced precision is a typical and widely used technique to accelerate DNN training and reduce memory requirements. However, applying a widely adopted reduced precision format such as Float16 to all involved operations in DNN training is not optimal as the use of Float16 in some operations can hurt model accuracy. Meanwhile, additional optimizations including loss scaling and autocast techniques can mitigate the accuracy loss but lead to inherent overhead and inadequate use of reduced precision. In this work, we leverage another reduced precision format, BFloat16, and introduce a throughput-oriented and accuracy-aware approach to maximize the performance potential of DNN training. Since the high throughput provided by BFloat16 format is accompanied by low precision of the floating-point representation, this approach achieves high throughput by using BFloat16 on all DNN operations and avoids the accuracy loss through a customized accuracy-aware normalization. Results show that our approach outperforms the state-of-the-art mixed-precision training by 1.21x on an NVIDIA A100 GPU.

Xie, Zhen↗

Probabilistic Resilience-Oriented Assessment Approach for Transmission Networks Under Wildfires

The rising threat of wildfires poses significant challenges to power transmission networks, particularly in areas prone to such disasters. Traditional approaches for wildfire risk assessment neglect some potential wildfire scenarios. Here, this paper introduces a probabilistic resilience-oriented assessment approach for power transmission networks to address this gap. Initially, a probabilistic wildfire model is developed to capture uncertainties in ignition, intensity, and fire spread. Next, a spatiotemporal fragility model is constructed to assess the impact of wildfires on transmission corridors, incorporating Thermal Aging (TA) and Dynamic Thermal Rate (DTR) change. Finally, a comprehensive resilience metric is defined to evaluate system performance, leveraging the fragility model to determine component and system-level resilience. The approach employs a combinatorial enumeration method to generate potential wildfire scenarios, enhanced by an impact-increment-based state enumeration (IISE) method for computational efficiency. The proposed method provides critical insights for identifying system vulnerabilities and developing robust strategies to protect transmission networks from wildfires. The efficacy of this approach is validated through extensive scenarios of the RTS-GMLC system across Southern California, Nevada and Arizona.

Vahedi, Soroush [Univ. of Connecticut, Storrs, CT ↗

Fabrication of anodic aluminum oxide on silica optical fiber with nanopore channels oriented off surface normal

Abstract Aluminum coating on silica optical fiber was anodized by applying an electric field off‐axis to surface normal of the fiber coating with simulation of the electric field lines between angularly positioned anode and cathode as a guide. The nanostructure features, including nanopore orientation, of the resultant anodized aluminum oxide (AAO) were characterized using scanning electron microscopy. This unique off‐axis electric field arrangement enabled the formation of AAO with uniformly tilted nanopore channel arrays. Nanopore channels with tilting angles around 10°–20° relative to surface normal of AAO were obtained. These results are in general agreement with the simulated electric field lines between the anode and cathode.

Materials Science↗

Orientation microscopy–assisted grain boundary analysis for protonic ceramic cell electrolytes

Abstract Grain boundaries in protonic ceramic cell (PCC) electrolytes hinder proton transport, reducing interfacial conductivity. In multicomponent PCC electrolytes, the inclusion of sintering aids further accentuates the complexity of grain boundaries. In this study, we synthesize nanocrystalline BaCe 0.4 Zr 0.4 Y 0.1 Yb 0.1 O 3− δ thin films via pulsed laser deposition and analyze their grain boundary character distributions using orientation data collected by precession electron diffraction technique. The results reveal an anisotropic distribution of grain boundary characters, with notably high populations of 180°‐tilt and twist grain boundaries. These findings provide critical insights into identifying the predominant grain boundaries in this PCC electrolyte material, assessing the vast five‐dimensional grain boundary space.

Patel, Sooraj [School of Aerospace and Mechanical ↗

Characterization of the Finite Element Computational Fluid Dynamics Capabilities in the Multiphysics Object Oriented Simulation Environment

We report the multiphysics object-oriented simulation environment (moose) is a code package that couples a variety of physics modules, allowing for highly accessible multiphysics simulations. The physics modules include a finite element Navier–Stokes (N–S) module that is designed to solve laminar fluid dynamics problems. The usage of this module in multiple recent studies coupled with the growing interest in moose for usage in nonlight water reactor safety studies by the Nuclear Regulatory Commission (NRC) prompted the authors to investigate the computational fluid dynamics capabilities of moose. A two-dimensional laminar flow past a circular cylinder scenario is simulated in the moose framework to investigate the effectiveness of the N–S module. Simulations assumed an unsteady laminar flow with a Reynolds number of 200. To verify the results from moose, similar simulations were conducted using the well-utilized simulation of turbulent flow in arbitrary regions—computational continuum mechanics C++ (star-ccm + ) finite volume code. Results from both codes are also compared to some results from literature. Velocity and pressure profiles of both transient simulations were compared. The numerical and input errors in moose are also visualized with contour plots to qualitatively understand the evolution of the errors across time and space. The comparisons between moose and star-ccm + showed nearly perfect agreement between the codes for velocity and pressure, especially after the development of the vortex street in later time-steps. The force coefficients showed excellent agreement after the development of the vortex street, but demonstrated notable discrepancies prior to the vortex street development, which is likely due to how each code simulated the approach to the vortex street in earlier time-steps.

97 MATHEMATICS AND COMPUTING↗

Control-Oriented Modeling of Cycle-to-Cycle Combustion Variability at the Misfire Limit in SI Engines

A control-oriented model is presented that can capture the prior-cycle correlation of combustion cycles during conditions with high levels of exhaust gas recirculation (EGR). Combustion events are modeled in discrete time and the dynamic evolution is captured by the residual air, fuel, and inert gas trapped in the combustion chamber. The mathematical formulation of the model is presented together with the calibration procedure to emulate a particular engine operating condition. A cycle-to-cycle system identification methodology is described which allows regressing model parameters from experimental data. Simulations are presented and compared to real engine measurements to show the modeling potential for analysis and control of combustion events.

Maldonado Puente, Bryan↗

Molecular beam epitaxy and crystal structure of majority a -plane-oriented and substrate-strained Mn 3 Sn thin films grown directly on sapphire (0001)

The Kagome antiferromagnet Mn 3 Sn has garnered much attention due to the presence of exciting properties such as anomalous Hall and Nernst effects. This paper discusses the synthesis of crystalline Mn 3 Sn thin films, prepared on Al 2 O 3 (0001) substrates at 453 ± 5°C using molecular beam epitaxy. The growth is monitored in situ using reflection high energy electron diffraction and measured ex situ using x-ray diffraction, Rutherford back-scattering, and cross-sectional scanning transmission electron microscopy. Our analysis shows the in-plane lattice constants of a 1,M = 4.117 ± 0.027 Å and a 2,M = 4.943 ± 0.033 Å, which is a very unexpected result when compared to the bulk a-plane Mn 3 Sn. This indicates a strain in the film and makes it challenging to provide a straightforward explanation. In an effort to explain our results, we discuss two possible orientation relationships between the Mn 3 Sn films and the sapphire substrates. Samples prepared under these conditions appear to have smooth surfaces locally, but overall the film has a 3D island morphology. First-principles calculations provide atomic models of the Mn 3 Sn (112¯0) lattice on Al 2 O 3 (0001) high symmetry sites, indicating that the L3-R90° is the most stable configuration. A detailed discussion of the experimental data and theoretical results, as well as strain effects, is provided.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Orientation-dependent etching of silicon by fluorine molecules: A quantum chemistry computational study

Anisotropic etching is a widely used process in semiconductor manufacturing, in particular, for micro- and nanoscale texturing of silicon surfaces for black silicon production. The typical process of plasma-assisted etching uses energetic ions to remove materials in the vertical direction, creating anisotropic etch profiles. Plasmaless anisotropic etching, considered here, is a less common process that does not use ions and plasma. The anisotropy is caused by the unequal etching rates of different crystal planes; the etching process, thus, proceeds in a preferred direction. In this paper, we have performed quantum chemistry modeling of gas-surface reactions involved in the etching of silicon surfaces by molecular fluorine. The results confirm that orientation-dependent etch rates are the reason for anisotropy. The modeling of F 2 dissociative chemisorption on F-terminated silicon surfaces shows that Si–Si bond breaking is slow for the Si(111) surface, while it is fast for Si(100) and Si(110) surfaces. Both Si(100) and Si(110) surfaces incorporate a larger number of fluorine atoms resulting in Si–Si bonds having a larger amount of positive charge, which lowers the reaction barrier of F 2 dissociative chemisorption, yielding a higher etch rate for Si(100) and Si(110) surfaces compared to Si(111) surfaces. Molecular dynamics modeling of the same reactions has shown that the chosen reactive bond order potential does not accurately reproduce the lower reaction barriers for F 2 dissociative chemisorption on Si(100) and Si(100) surfaces. Furthermore, reparameterization is necessary to model the anisotropic etching process that occurs at lower temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Influence of hBN orientation on the near-field radiative heat transfer between graphene/hBN heterostructures

The influence of the optic axis orientation of hexagonal boron nitride (hBN) on the near-field radiative heat transfer between hBN slabs as well as between graphene/hBN heterostructures is studied in this work. A modified 4×4 transfer matrix method is employed to calculate the near-field radiative heat flux (NFRHF) between the media. The numerical results show that the NFRHF will decrease when the optic axis of hBN is tilted off the direction of the energy flow for bare hBN slabs. The reason is that hyperbolic phonon polaritons (HPPs) excited in the hyperbolic bands of Type I are largely suppressed for tilted optic axis though surface phonon polaritons can be excited in the hyperbolic bands. On the contrary, the NFRHF between two graphene/hBN heterostructures is affected by the coupling of SPPs excited at the vacuum/graphene interface with those at the graphene/hBN interface and the formation of a hybrid mode, by which the NFRHF is maximum when the hBN slabs are arranged with strong in-plane anisotropy of the surface. The results obtained in this work may provide a promising way for manipulating near-field radiative heat transfer between anisotropic materials.

36 MATERIALS SCIENCE↗

Orientational Ordering of a Liquid-Crystal Suspension of Carbon Nanotubes in a Magnetic Field

A statistical theory is proposed to describe a suspension of carbon nanotubes in a nematic liquid crystal. The mean-field approach is used, and dispersion attraction, the excluded volume effects, the diamagnetism of liquid crystal molecules, and the strong diamagnetism of nanotubes are taken into account. The influence of the volume fraction of impurity, temperature, and magnetic field on the orientational ordering of a liquid crystal matrix and carbon nanotubes is studied. The concentration and temperature phase transitions in the suspension are investigated for various magnetic fields. The concentration and field shifts of the point of the phase transition between nematic and isotropic or paranematic phases are studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Hydrodynamic Flows in Microsized Liquid Crystal Cells with Orientational Defects

The effect of the orientational defect (OD) on the formation process of a vortical flow v(t, r), emerging in a microsized liquid crystal (LC) cell under the action of a focused laser radiation, was studied within the nonlinear generalization of the classical Ericksen–Leslie theory by numerical methods, considering the thermomechanical contributions to both the stress tensor and viscous torque, that acts on the unit volume of the liquid crystal phase (LC phase). The analysis of the obtained results showed that the vortical flow, rotating clockwise, is generated in a “defect” LC cell close to the OD, with the OD, placed on the lower bounding surface, on which the laser radiation was focused. The rotational velocity of this flow is two orders of magnitude greater than the rotational velocity of the vortex, which is generated in a “pure” LC cell at the same conditions and rotates anticlockwise.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Unoccupied Electronic States of the Ultrathin Diphenylphthalide Films on the Surface of the Highly Oriented Pyrolytic Graphite

The results of diagnostics of the atomic composition of a diphenylphthalide (DPP) film thermally precipitated in vacuum by the of X-ray photoelectric spectroscopy (XPS) method are presented. The results of examination of the unoccupied electronic states of the ultrathin DPP films with the thickness up to 10 nm on the surface of the highly oriented pyrolytic graphite (HOPG) by the total current spectroscopy (TCS) method in the energy range from 5 to 20 eV above E{sub F} are presented. In this range, the main maxima in the total current spectra are identified. The analysis of the TCS results with consideration of the theoretical calculation results has shown that the low-energy maxima observed at the energies from 6 to 7.5 eV are induced predominately by π* electron orbitals of DPP films. The values of the energy E{sub vac} in relation to E{sub F}, i.e., of the electron work function in the DPP films at the film thickness of 5–10 nm, are found experimentally at a level of 4.3 ± 0.1 eV. The negative charge transfer from an organic film to the substrate corresponds to the formation of the HOPG/DPP boundary potential barrier during the thermal deposition of the DPP film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Structure of the Wall Sheath in a Gas-Discharge Plasma for an Arbitrary Orientation of a Flat Probe Relative to the Electric Field in the Plasma

We investigate the structure of the wall sheath of a gas discharge near a flat surface at a negative potential for high mean electron energy. It is shown that in the conditions where the mean energy of ions in the plasma is much lower than the mean electron energy, the parameters of the wall sheath weakly depend on the mutual orientation of the normal to the surface and the electric field in the plasma for an arbitrary ratio of the Debye radius to the ion mean free path relative to the resonant charge exchange process. It is found that for inert gases (He, Ar) for ratio E/P of the electric field to pressure exceeding 10 V/(cm Torr) in the plasma, the disregard of ionization in the perturbed wall sheath can lead to substantial errors in the calculation of its parameters. It is shown that the ionization leads to an increase in the electric field in the wall sheath and, as a consequence, to an increase in the mean velocity of ions at the boundary between the quasi-neutral presheath and the part of the perturbed wall sheath in which quasi-neutrality is substantially violated. The parameters of the wall sheath where quasi-neutrality is significantly violated depend on the ionization rate much less strongly than the corresponding parameters of the quasi-neutral presheath. We have determined the relation for concentration of charged particles in the unperturbed plasma from the ion saturation current considering the actual ion energy distribution function in the plasma as well as ionization in the presheath and the part of the perturbed wall sheath in which quasi-neutrality is violated significantly.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

HamPerf: A Hamiltonian-Oriented Approach to Quantum Benchmarking

Quantum computing technologies are undergoing rapid development. The different qubit modalities being considered for quantum computing each have their strengths and weaknesses, making it challenging to compare their performance relative to each other and the state-of-the-art in classical high-performance computing. To better understand the utility of a given quantum processor and to assess when and how it will be able to advance the frontiers of computational science, researchers need a robust approach to quantum benchmarking. A variety of approaches have been proposed, many of which characterize the presence of noise in current quantum devices. These efforts include component-level performance metrics, such as randomized benchmarking and gate set tomography; high-level application-dependent metrics; and devicelevel metrics, such as the Quantum Volume. However, it remains unclear how low-level metrics, such as fidelities and decoherence times, and global device metrics, such as Quantum Volume, relate to the computational utility and practical limitations of quantum processors to solve useful problems. In this paper, we describe our Hamiltonian-oriented approach to quantum benchmarking called HamPerf. Where previous application-dependent approaches specify a suite of benchmarking circuits inspired by applications, we place the problem Hamiltonian at the center. Our strategy allows us to probe the computational performance of a quantum processor on standardized and relevant problem sets, agnostic of the algorithms and hardware used to solve them; it also provides fundamental insights into how device characteristics correlate with computational utility.

Butko, Anastasiia↗

Goated: goal-oriented tensor decompositions in python

SAND2026-20464O Goated performs goal-oriented tensor decompositions in Python, enabling efficient compression of multi-dimensional simulation data. It extends common tensor decomposition methods by incorporating domain-specific knowledge, such as conservation laws in physics, through a penalty term in the optimization process. This approach improves data compression and modeling accuracy across various applications, including physics simulations, by using specialized algorithms and structure-aware subroutines to accelerate solver performance. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗

The ARM Data-oriented Metrics and Diagnostics Package for Climate Models - A New Tool for Evaluating Climate Models with Field Data

The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) program User Facility produces ground-based long-term continuous unique measurements for atmospheric state, precipitation, turbulent fluxes, radiation, aerosol, cloud and the land surface, which are collected at multiple sites. These comprehensive datasets have been widely used to calibrate climate models and are proven to be invaluable for climate model development and improvement. This article introduces an evaluation package to facilitate the use of ground-based ARM measurements in climate model evaluation. The ARM data-oriented metrics and diagnostics package (ARM-DIAGS) includes both ARM observational datasets and a Python-based analysis toolkit for computation and visualization. The observational datasets are compiled from multiple ARM data products and specifically tailored for use in climate model evaluation. In addition, ARM-DIAGS also includes simulation data from models participating the Coupled Model Inter-comparison Project (CMIP), which will allow climate-modeling groups to compare a new, candidate version of their model to existing CMIP models. The analysis toolkit is designed to make the metrics and diagnostics quickly available to the model developers.

54 ENVIRONMENTAL SCIENCES↗

Process-Oriented Diagnostics: Principles, Practice, Community Development, and Common Standards

Process-oriented diagnostics (PODs) aim to provide feedback for model developers through model analysis based on physical hypotheses. However, the step from a diagnostic based on relationships among variables, even when hypothesis driven, to specific guidance for revising model formulation or parameterizations can be substantial. The POD may provide more information than a purely performance-based metric, but a gap between POD principles and providing actionable information for specific model revisions can remain. Furthermore, in coordinating diagnostics development, there is a trade-off between freedom for the developer, aiming to capture innovation, and near-term utility to the modeling center. Best practices that allow for the former, while conforming to specifications that aid the latter, are important for community diagnostics development that leads to tangible model improvements. Promising directions to close the gap between principles and practice include the interaction of PODs with perturbed physics experiments and with more quantitative process models as well as the inclusion of personnel from modeling centers in diagnostics development groups for immediate feedback during climate model revisions. Examples are provided, along with best-practice recommendations, based on practical experience from the NOAA Model Diagnostics Task Force (MDTF). Common standards for metrics and diagnostics that have arisen from a collaboration between the MDTF and the Department of Energy’s Coordinated Model Evaluation Capability are advocated as a means of uniting community diagnostics efforts.

58 GEOSCIENCES↗

Exploratory Precipitation Metrics: Spatiotemporal Characteristics, Process-Oriented, and Phenomena-Based

Abstract Precipitation sustains life and supports human activities, making its prediction one of the most societally relevant challenges in weather and climate modeling. Limitations in modeling precipitation underscore the need for diagnostics and metrics to evaluate precipitation in simulations and predictions. While routine use of basic metrics is important for documenting model skill, more sophisticated diagnostics and metrics aimed at connecting model biases to their sources and revealing precipitation characteristics relevant to how model precipitation is used are critical for improving models and their uses. This paper illustrates examples of exploratory diagnostics and metrics including 1) spatiotemporal characteristics metrics such as diurnal variability, probability of extremes, duration of dry spells, spectral characteristics, and spatiotemporal coherence of precipitation; 2) process-oriented metrics based on the rainfall–moisture coupling and temperature–water vapor environments of precipitation; and 3) phenomena-based metrics focusing on precipitation associated with weather phenomena including low pressure systems, mesoscale convective systems, frontal systems, and atmospheric rivers. Together, these diagnostics and metrics delineate the multifaceted and multiscale nature of precipitation, its relations with the environments, and its generation mechanisms. The metrics are applied to historical simulations from phases 5 and 6 of the Coupled Model Intercomparison Project. Models exhibit diverse skill as measured by the suite of metrics, with very few models consistently ranked as top or bottom performers compared to other models in multiple metrics. Analysis of model skill across metrics and models suggests possible relationships among subsets of metrics, motivating the need for more systematic analysis to understand model biases for informing model development.

54 ENVIRONMENTAL SCIENCES↗