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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Heterostructural interface engineering for ultrawide-gap nitrides from first principles: Ta C / Al N and Ta C / Ga N rocksalt-wurtzite interfaces

Epitaxial lattice matching is an important condition for the formation of coherent interfaces with low defect densities. However, lattice-matched substrates with the same crystal structure as the active layer are often not available, suggesting opportunities for utilizing heterostructural interfaces. For example, at high Al contents that are interesting for ultrawide-gap applications in power electronics, Al x ⁢Ga 1-x ⁢N semiconductor alloys in the (0001) orientation of the wurtzite (wz) structure become lattice-matched to (111)-oriented rocksalt (rs) Ta⁢C substrates. To predict the expected interface atomic structures under different synthesis conditions, we perform high-throughput density-functional-theory calculations, using an algorithm for systematic sampling of the possible stacking sequences of the atomic layers on the in-plane hexagonal lattice. The approach considers octahedral, tetrahedral, and prismatic coordination motifs, and is generally applicable for the modeling of commensurate rs/wz heterostructural interfaces. Our results provide guidance for synthesis control of substrate-film bonding and the polarity of ultrawide-gap Al x⁢ Ga 1-x⁢ N alloys on Ta⁢C substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Denoising of imaginary time response functions with Hankel projections

Imaginary-time response functions of finite-temperature quantum systems are often obtained with methods that exhibit stochastic or systematic errors. Reducing these errors comes at a large computational cost—in quantum Monte Carlo simulations, the reduction of noise by a factor of two incurs a simulation cost of a factor of four. In this paper, we relate certain imaginary-time response functions to an inner product on the space of linear operators on Fock space. We then show that data with noise typically does not respect the positive definiteness of its associated Gramian. The Gramian has the structure of a Hankel matrix. As a method for denoising noisy data, we introduce an alternating projection algorithm that finds the closest positive definite Hankel matrix consistent with noisy data. We test our methodology at the example of fermion Green's functions for continuous-time quantum Monte Carlo data and show remarkable improvements of the error, reducing noise by a factor of up to 20 in practical examples. We argue that Hankel projections should be used whenever finite-temperature imaginary-time data of response functions with errors is analyzed, be it in the context of quantum Monte Carlo, quantum computing, or in approximate semianalytic methodologies. Published by the American Physical Society 2024

Yu, Yang (ORCID:0000000186178878)↗
DOE OSTI2025

Engineering Privacy at the Edge: A Practical Guide to Differential Privacy in System Architectures

The rapid expansion of distributed and edge computing platforms—spanning autonomous vehicles, IoT sensors, and healthcare monitors—has heightened concerns about data privacy. Differential Privacy (DP) offers a rigorous mathematical framework to protect sensitive information while retaining analytical utility. This tutorial introduces the foundations of DP for both numerical and categorical datasets and extends the discussion to correlation-aware techniques tailored for structured and high-dimensional data. Hands-on demonstrations will begin with the PETINA (Privacy prEservaTIoN Algorithms) package for numerical data and continue with MIC-DP (Maximum Information Correlated Differential Privacy) for tabular data. Designed for researchers and practitioners in secure systems, embedded architectures, and AI accelerators, the tutorial emphasizes practical and scalable methods for integrating DP into real-world system designs.

Kotevska, Olivera [ORNL] (ORCID:0000000316772243)↗
DOE OSTI2018

Formation Conditions and Stability Criteria for Small-Size Cluster Systems

The formation conditions and stability criteria for small-size cluster systems consisting of several particles interacting via an arbitrary isotropic pair potential are considered. Analytical criteria for instability development in horizontal (quasi-two-dimensional) and vertical (chain) structures consisting of three, four, and five charged particles are obtained for the first time. A simple algorithm to search for similar criteria in systems consisting of a larger number of particles is proposed. The obtained relations are verified by numerically solving the problem for Yukawa systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Fast tree-based algorithms for DBSCAN for low-dimensional data on GPUs

DBSCAN is a well-known density-based clustering algorithm to discover arbitrary shape clusters. While conceptually simple in serial, the algorithm is challenging to efficiently parallelize on manycore GPU architectures. Common pitfalls, such as asynchronous range query calls, result in high thread execution divergence in many implementations. In this paper, we propose a new framework for GPU-accelerated DBSCAN, and describe two tree-based algorithms within that framework. Both algorithms fuse the search for neighbors with updating cluster information, but differ in their treatment of dense regions of the data. We show that the time taken to compute clusters is at most twice that of determination of the neighbors. We compare the proposed algorithms with existing CPU and GPU implementations, and demonstrate their competitiveness and performance using a fast traversal structure (bounding volume hierarchy) for low dimensional data. We also show that the memory usage can be reduced by processing object neighbors dynamically without storing them.

Prokopenko, Andrey↗
DOE OSTI2021

pnnl/galas

Codebase for analyzing large atomistic simulation results using graph analytics. Analysis of large molecular simulations is difficult due to size and memory constrains in commonly used analysis software. This code was developed to analyze an ~8 million atom polycrystalline Al system under shear, with a particular emphasis on identifying defect structures. This code applies graph theory to reduce the system to components of interest and applies associated algorithms to characterize these components.

Pope, Jenna (Bilbrey)↗
DOE OSTI2026

Data Driven Correlated Noise Simulation for the ICEBERG LArTPC

Accurate electronic-noise simulation is essential for low-energy physics in liquid-argon TPCs. More realistic noise modeling allows us to better tune reconstruction algorithms and more reliably assess and optimize signal-detection thresholds. We present a data-driven noise simulation framework developed for the ICEBERG test stand for DUNE that generates synthetic noise waveforms that reproduce both (i) the measured per-channel magnitude of the Fast Fourier Transform (FFT) and (ii) frequency-dependent channel-to-channel correlations observed in ICEBERG noise data. Using a dedicated noise-only dataset, we build a compact noise model containing per-channel FFT-magnitude targets together with a small set of band-wise cross-wire color matrices. White noise is generated in the frequency domain by drawing circular-symmetric complex Gaussian coefficients with random phases and scaling them to match the measured FFT-magnitude targets, and cross-wire correlations are subsequently imposed using the stored color matrices. The model and algorithm were integrated into the LArSoft + Wire-Cell Toolkit simulation chain and validated by comparing waveform structure, frequency-domain spectra, and band-limited correlation matrices from simulated noise and ICEBERG data. This approach can be extended to other LArTPC operating conditions.

Ghosh, Avik [Iowa State U.]↗
DOE OSTI2021

WRF-simulated low-level jets over Iowa: characterization and sensitivity studies

Abstract. Output from 6 months of high-resolution simulations with the Weather Research and Forecasting (WRF) model are analyzed to characterize local low-level jets (LLJs) over Iowa for winter and spring in the contemporary climate. Low-level jets affect rotor plane aerodynamic loading, turbine structural loading and turbine performance, and thus accurate characterization and identification are pertinent. Analyses using a detection algorithm wherein the wind speed above and below the jet maximum must be below 80 % of the jet wind speed within a vertical window of approximately 20–530 m a.g.l. (above ground level) indicate the presence of an LLJ in at least one of the 14 700 4 km×4 km grid cells over Iowa on 98 % of nights. Nocturnal LLJs are most frequently associated with stable stratification and low turbulent kinetic energy (TKE) and hence are more frequent during the winter months. The spatiotemporal mean LLJ maximum (jet core) wind speed is 9.55 m s−1, and the mean height is 182 m. Locations of high LLJ frequency and duration across the state are seasonally varying, with a mean duration of 3.5 h. The highest frequency occurs in the topographically complex northwest of the state in winter and in the flatter northeast of the state in spring. Sensitivity of LLJ characteristics to the (i) LLJ definition and (ii) vertical resolution at which the WRF output is sampled is examined. LLJ definitions commonly used in the literature are considered in the first sensitivity analysis. These sensitivity analyses indicate that LLJ characteristics are highly variable with definition. Use of different definitions identifies both different frequencies of LLJs and different LLJ events. Further, when the model output is down-sampled to lower vertical resolution, the mean jet core wind speed height decreases, but spatial distributions of regions of high frequency and duration are conserved. Implementation of a polynomial interpolation to extrapolate down-sampled output to full-resolution results in reduced sensitivity of LLJ characteristics to down-sampling.

17 WIND ENERGY↗
DOE OSTI2017

Automated Proton Track Identification in MicroBooNE Using Gradient Boosted Decision Trees

MicroBooNE is a liquid argon time projection chamber (LArTPC) neutrino experiment that is currently running in the Booster Neutrino Beam at Fermilab. LArTPC technology allows for high-resolution, three-dimensional representations of neutrino interactions. A wide variety of software tools for automated reconstruction and selection of particle tracks in LArTPCs are actively being developed. Short, isolated proton tracks, the signal for low- momentum-transfer neutral current (NC) elastic events, are easily hidden in a large cosmic background. Detecting these low-energy tracks will allow us to probe interesting regions of the proton's spin structure. An effective method for selecting NC elastic events is to combine a highly efficient track reconstruction algorithm to find all candidate tracks with highly accurate particle identification using a machine learning algorithm. We present our work on particle track classification using gradient tree boosting software (XGBoost) and the performance on simulated neutrino data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Shining a light on amorphous U 2 O 7 : A computational approach to understanding amorphous uranium materials

Mixed-phase and low-symmetry systems are widely observed among uranium oxide materials. Amorphous-U 2 O 7 forms during the calcination of studtite, a uranyl peroxide mineral. Using a genetic algorithm search for stable crystalline phases, we have identified a potentially stable phase of U2O7 that shares structural features with experimentally observed amorphous U2O7 samples. The crystalline structure is expected to undergo a solid–solid phase change around 12 GPa.

Shields, Ashley E.↗
DOE OSTI2018

Fast Mesh-to-Mesh Remaps Using Hash Algorithms

Here, we explore the potential uses of hash-based algorithms in the remap operation, mapping one computational mesh onto another. We implement and test optimizations designed to reduce memory operations and compare these optimizations in order to evaluate the performance impact across different meshes. In particular, we created a new remap method that creates a structured hierarchy of hashes. Tests were run on 2D meshes on up to 14 levels of mesh refinement and hundreds of millions of cells to measure the algorithms' relative speeds under differing circumstances. We show that our methods perform two orders of magnitude better than the standard kD-tree algorithm and that on different meshes different hash methods can be optimal. We explore these algorithms on serial CPUs, GPUs using OpenCL, and multi-core CPUs using OpenMP.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Simulative design and process optimization of the two-stage stretch-blow molding process

The total production costs of PET bottles are significantly affected by the costs of raw material. Approximately 70 % of the total costs are spent for the raw material. Therefore, stretch-blow molding industry intends to reduce the total production costs by an optimized material efficiency. However, there is often a trade-off between an optimized material efficiency and required product properties. Due to a multitude of complex boundary conditions, the design process of new stretch-blow molded products is still a challenging task and is often based on empirical knowledge. Application of current CAE-tools supports the design process by reducing development time and costs. This paper describes an approach to determine optimized preform geometry and corresponding process parameters iteratively. The wall thickness distribution and the local stretch ratios of the blown bottle are calculated in a three-dimensional process simulation. Thereby, the wall thickness distribution is correlated with an objective function and preform geometry as well as process parameters are varied by an optimization algorithm. Taking into account the correlation between material usage, process history and resulting product properties, integrative coupled simulation steps, e.g. structural analyses or barrier simulations, are performed. The approach is applied on a 0.5 liter PET bottle of Krones AG, Neutraubling, Germany. The investigations point out that the design process can be supported by applying this simulative optimization approach. In an optimization study the total bottle weight is reduced from 18.5 g to 15.5 g. The validation of the computed results is in progress.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets

Advanced materials characterization techniques with ever-growing data acquisition speed and storage capabilities represent a challenge in modern materials science, and new procedures to quickly assess and analyze the data are needed. Machine learning approaches are effective in reducing the complexity of data and rapidly homing in on the underlying trend in multi-dimensional data. Here, we show that by employing an algorithm called the mean shift theory to a large amount of diffraction data in high-throughput experimentation, one can streamline the process of delineating the structural evolution across compositional variations mapped on combinatorial libraries with minimal computational cost. Data collected at a synchrotron beamline are analyzed on the fly, and by integrating experimental data with the inorganic crystal structure database (ICSD), we can substantially enhance the accuracy in classifying the structural phases across ternary phase spaces. We have used this approach to identify a novel magnetic phase with enhanced magnetic anisotropy which is a candidate for rare-earth free permanent magnet.

Kusne, AG↗
DOE OSTI2016

On the Impact of Widening Vector Registers on Sequence Alignment

Vector extensions, such as SSE, have been part of the x86 since the 1990s, with applications in graphics, signal processing, and scientific applications. Although many algorithms and applications can naturally benefit from automatic vectorization techniques, there are still many that are difficult to vectorize due to their dependence on irregular data structures, dense branch operations, or data dependencies. Sequence alignment, one of the most widely used operations in bioinformatics workflows, has a computational footprint that features complex data dependencies. In this paper, we demonstrate that the trend of widening vector registers adversely affects the state-of-the-art sequence alignment algorithm based on striped data layouts. We present a practically efficient SIMD implementation of a parallel scan based sequence alignment algorithm that can better exploit wider SIMD units. We conduct comprehensive workload and use case analyses to characterize the relative behavior of the striped and scan approaches and identify the best choice of algorithm based on input length and SIMD width.

Needleman-Wunsch↗
DOE OSTI2020

Structural characterization and computational analysis of PDZ domains in Monosiga brevicollis

Abstract Identification of the molecular networks that facilitated the evolution of multicellular animals from their unicellular ancestors is a fundamental problem in evolutionary cellular biology. Choanoflagellates are recognized as the closest extant nonmetazoan ancestors to animals. These unicellular eukaryotes can adopt a multicellular‐like “rosette” state. Therefore, they are compelling models for the study of early multicellularity. Comparative studies revealed that a number of putative human orthologs are present in choanoflagellate genomes, suggesting that a subset of these genes were necessary for the emergence of multicellularity. However, previous work is largely based on sequence alignments alone, which does not confirm structural nor functional similarity. Here, we focus on the PDZ domain, a peptide‐binding domain which plays critical roles in myriad cellular signaling networks and which underwent a gene family expansion in metazoan lineages. Using a customized sequence similarity search algorithm, we identified 178 PDZ domains in the Monosiga brevicollis proteome. This includes 11 previously unidentified sequences, which we analyzed using Rosetta and homology modeling. To assess conservation of protein structure, we solved high‐resolution crystal structures of representative M. brevicollis PDZ domains that are homologous to human Dlg1 PDZ2, Dlg1 PDZ3, GIPC, and SHANK1 PDZ domains. To assess functional conservation, we calculated binding affinities for mbGIPC, mbSHANK1, mbSNX27, and mbDLG‐3 PDZ domains from M. brevicollis . Overall, we find that peptide selectivity is generally conserved between these two disparate organisms, with one possible exception, mbDLG‐3. Overall, our results provide novel insight into signaling pathways in a choanoflagellate model of primitive multicellularity.

Gao, Melody↗
DOE OSTI2016

Planck intermediate results: XXXII. The relative orientation between the magnetic field and structures traced by interstellar dust

The role of the magnetic field in the formation of the filamentary structures observed in the interstellar medium (ISM) is a debated topic owing to the paucity of relevant observations needed to test existing models. The Planck all-sky maps of linearly polarized emission from dust at 353 GHz provide the required combination of imaging and statistics to study the correlation between the structures of the Galactic magnetic field and of interstellar matter over the whole sky, both in the diffuse ISM and in molecular clouds. The data reveal that structures, or ridges, in the intensity map have counterparts in the Stokes Q and/or U maps. In this paper, we focus our study on structures at intermediate and high Galactic latitudes, which cover two orders of magnitude in column density, from 10 20 to 10 22 cm -2 . We measure the magnetic field orientation on the plane ofthe sky from the polarization data, and present an algorithm to estimate the orientation of the ridges from the dust intensity map. We use analytical models to account for projection effects. Comparing polarization angles on and off the structures, we estimate the mean ratio between the strengths of the turbulent and mean components of the magnetic field to be between 0.6 and 1.0, with a preferred value of 0.8. We find that the ridges are usually aligned with the magnetic field measured on the structures. This statistical trend becomes more striking for increasing polarization fraction and decreasing column density. There is no alignment for the highest column density ridges. We interpret the increase in alignment with polarization fraction as a consequence of projection effects. We present maps to show that the decrease in alignment for high column density is not due to a loss of correlation between the distribution of matter and the geometry of the magnetic field. In molecular complexes, we also observe structures perpendicular to the magnetic field, which, statistically, cannot be accounted for by projection effects. This first statistical study of the relative orientation between the matter structures and the magnetic field in the ISM points out that, at the angular scales probed by Planck, the field geometry projected on the plane of the sky is correlated with the distribution of matter. In the diffuse ISM, the structures of matter are usually aligned with the magnetic field, while perpendicular structures appear in molecular clouds. Finally, we discuss our results in the context of models and MHD simulations, which attempt to describe the respective roles of turbulence, magnetic field, and self-gravity in the formation of structures in the magnetized ISM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Assessment of canopy chlorophyll content retrieval in maize and soybean: Implications of hysteresis on the development of generic algorithms

Here, canopy chlorophyll content (Chl) closely relates to plant photosynthetic capacity, nitrogen status and productivity. The goal of this study is to develop remote sensing techniques for accurate estimation of canopy Chl during the entire growing season without re-parameterization of algorithms for two contrasting crop species, maize and soybean. These two crops represent different biochemical mechanisms of photosynthesis, leaf structure and canopy architecture. The relationships between canopy Chl and reflectance, collected at close range and resampled to bands of the Multi Spectral Instrument (MSI) aboard Sentinel-2, were analyzed in samples taken across the entirety of the growing seasons in three irrigated and rainfed sites located in eastern Nebraska between 2001 and 2005. Crop phenology was a factor strongly influencing the reflectance of both maize and soybean. Substantial hysteresis of the reflectance vs. canopy Chl relationship existed between the vegetative and reproductive stages. The effect of the hysteresis on vegetation indices (VI), applied for canopy Chl estimation, depended on the bands used and their formulation. The hysteresis greatly affected the accuracy of canopy Chl estimation by widely-used VIs with near infrared (NIR) and red reflectance (e.g., normalized difference vegetation index (NDVI), enhanced vegetation index (EVI) and simple ratio (SR)). VIs that use red edge and NIR bands (e.g., red edge chlorophyll index (CIred edge), red edge NDVI and the MERIS terrestrial chlorophyll index (MTCI)) were minimally affected by crop phenology (i.e., they exhibited little hysteresis) and were able to accurately estimate canopy Chl in two crops without algorithm re-parameterization and, thus, were found to be the best candidates for generic algorithms to estimate crop Chl using the surface reflectance products of MSI Sentinel-2.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

ZMPY3D: accelerating protein structure volume analysis through vectorized 3D Zernike moments and Python-based GPU integration

Abstract Motivation Volumetric 3D object analyses are being applied in research fields such as structural bioinformatics, biophysics, and structural biology, with potential integration of artificial intelligence/machine learning (AI/ML) techniques. One such method, 3D Zernike moments, has proven valuable in analyzing protein structures (e.g., protein fold classification, protein–protein interaction analysis, and molecular dynamics simulations). Their compactness and efficiency make them amenable to large-scale analyses. Established methods for deriving 3D Zernike moments, however, can be inefficient, particularly when higher order terms are required, hindering broader applications. As the volume of experimental and computationally-predicted protein structure information continues to increase, structural biology has become a “big data” science requiring more efficient analysis tools. Results This application note presents a Python-based software package, ZMPY3D, to accelerate computation of 3D Zernike moments by vectorizing the mathematical formulae and using graphical processing units (GPUs). The package offers popular GPU-supported libraries such as CuPy and TensorFlow together with NumPy implementations, aiming to improve computational efficiency, adaptability, and flexibility in future algorithm development. The ZMPY3D package can be installed via PyPI, and the source code is available from GitHub. Volumetric-based protein 3D structural similarity scores and transform matrix of superposition functionalities have both been implemented, creating a powerful computational tool that will allow the research community to amalgamate 3D Zernike moments with existing AI/ML tools, to advance research and education in protein structure bioinformatics. Availability and implementation ZMPY3D, implemented in Python, is available on GitHub (https://github.com/tawssie/ZMPY3D) and PyPI, released under the GPL License.

Lai, Jhih-Siang (ORCID:0000000156775890)↗