Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “algorithms and data structure”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Geology of Lunar Landing Sites and Origin of Basin Ejecta from a Clementine Perspective

The goals of this research were to examine Clementine multispectral data covering the Apollo landing sites in order to: (1) provide ground truth for the remotely sensed observations, (2) extend our understanding of the Apollo landing sites to the surrounding regions using the empirically calibrated Clementine data, and (3) investigate the composition and distribution of impact-basin ejecta using constraints based upon the remotely sensed data and the Apollo samples. Our initial efforts (in collaboration with P. Lucey and coworkers) to use the Apollo soil compositions to "calibrate" information derived from the remotely sensed data resulted in two extremely useful algorithms for computing estimates of the concentrations of FeO and TiO2 from the UV-VIS 5-band data. In this effort, we used the average surface soil compositions from 37 individual Apollo and 3 Luna sample stations that could be resolved using the Clementine data. We followed this work with a detailed investigation of the Apollo 17 landing site, where the sampling traverses were extensive and the spectral and compositional contrast between different soils covers a wide range. We have begun to investigate the nature and composition of basin ejecta by comparing the thick deposits on the rim of Imbrium in the vicinity of the Apollo 15 site and those occurring southeast of the Serenitatis basin, in the Apollo 17 region. We continue this work under NAG5-6784, "Composition, Lithology, and Heterogeneity of the lunar crust using remote sensing of impact-basin uplift structures and ejecta as probes. The main results of our work are given in the following brief summaries of major tasks. Detailed accounts of these results are given in the attached papers, manuscripts, and extended abstracts.

Jolliff, Bradley L.↗
DOE OSTI2024

Quantum Molecular Charge-Transfer Model for Multistep Auger–Meitner Decay Cascade Dynamics

The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the X-ray damage effects observed in X-ray scattering measurements of biological and chemical materials, as well as in medical applications involving Auger electron-emitting radionuclides. Traditionally, these processes are modeled using simulations that describe the electronic structure at an atomic level, thereby omitting molecular bonding effects. This work addresses the gap by introducing a novel approach that couples Auger–Meitner decay to nuclear dynamics across multiple decay steps, by developing a decay spawning dynamics algorithm and applying it to potential energy surfaces characterized with ab initio molecular dynamics simulations. We showcase the approach on a model decay cascade following K-shell ionization of IBr and subsequent Kβ fluorescence decay. We examine two competing channels that undergo two decay steps, resulting in ion pairs with a total 3+ charge state. This approach provides a continuous description of the electron transfer dynamics occurring during the multistep decay cascade and molecular fragmentation, revealing the combined inner-shell decay and charge transfer time scale to be approximately 75 fs. In conclusion, our computed kinetic energies of ion fragments show good agreement with experimental data.

Ab initio molecular dynamics↗
DOE OSTI2025

Validation of the DESI 2024 Lyman alpha forest BAL masking strategy

Broad absorption line quasars (BALs) exhibit blueshifted absorption relative to a number of their prominent broad emission features. These absorption features can contribute to quasar redshift errors and add absorption to the Lyman-α (Lyα) forest that is unrelated to large-scale structure. We present a detailed analysis of the impact of BALs on the Baryon Acoustic Oscillation (BAO) results with the Lyα forest from the first year of data from the Dark Energy Spectroscopic Instrument (DESI). The baseline strategy for the first year analysis is to mask all pixels associated with all BAL absorption features that fall within the wavelength region used to measure the forest. We explore a range of alternate masking strategies and demonstrate that these changes have minimal impact on the BAO measurements with both DESI data and synthetic data. This includes when we mask the BAL features associated with emission lines outside of the forest region to minimize their contribution to redshift errors. We identify differences in the properties of BALs in the synthetic datasets relative to the observational data, as well as use the synthetic observations to characterize the completeness of the BAL identification algorithm, and demonstrate that incompleteness and differences in the BALs between real and synthetic data also do not impact the BAO results for the Lyα forest.

Lyman alpha forest↗
DOE OSTI2022

Bit-GraphBLAS: Bit-Level Optimizations of Matrix-Centric Graph Processing on GPU

In the graph data structure like adjacency matrix, the connectivity of two nodes can be sufficiently represented using only 1 bit, but they are generally treated as 32-bit full-precision in state-of-the-art graph frameworks to adopt common sparse format such as CSR. Meanwhile, bit-level parallelism has recently be explored to have high-performance potential and low storage requirement on GPUs with dense bit-tiles. To fill the gap, our solution is a hierarchical storage format that contains the bit-indexing base and dense bit-tile units. Inherently, the granularity of the bit-tile is an essential factor in achieving both storage compression and GPU parallelism. How to find a sweet spot that trades off between avoiding sparsity and exploiting is comprehensively researched in this work. In the experiment, we evaluate the proposed storage format and algorithms on modern generation GPUs, including Pascal and Volta, to figure out critical software co-designs in conjunction with existing hardware-specific optimization.

Chen, Jou-An↗
DOE OSTI2023

Rapid Computational Identification of Therapeutic Targets for Pathogens

Biological threats continue to persist and evolve as an important challenge to national security. There are multiple ways in which novel viral pathogens could emerge to pose a serious threat to human health. This project developed a pathogen target identification tool that can rapidly respond to a novel or emerging viral biological threat. A set of computational tools were developed that provide detailed information on the newly sequenced genes, their protein products and the drug target sites for the proteins that are best suited for biological countermeasure development. Three key innovations were developed in the project. 1) Development of a new extensive database of protein pocket structures with structure-based search algorithms to rapidly link novel protein targets with the complete collection of previously experimentally solved protein structures. 2) A novel clustering pipeline was introduced to group matching structures and associated small-molecule binding ligands into a consensus protein pocket with the associated small-molecule chemotypes predicted to fit in the pocket site. The matching experimentally solved structures were used to inform the value of different target sites. 3) Where there are viral protein targets with pockets structurally matched to similar human proteins, a biological knowledge graph, which links molecular interactions with human disease, was used to further assess the potential negative impact of a viral protein target with similarities to human proteins that could have important off target side effects. In total, the project produced a new resource for rapid and detailed assessment of promising targets for countermeasures, reflecting the ongoing wet lab, clinical, and computational data being collected. These capabilities will improve the ability to respond to a biological threat in multiple domains.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Bridging Control and Deployment: A Cross-Layer Analysis of Scalable Building Cluster Control

Building cluster control has emerged as a promising approach for enabling flexible and coordinated operation of distributed building systems, yet its transition from pilot demonstrations to routine grid-interactive operation remains limited. This paper argues that this gap cannot be explained by control algorithms alone. Instead, it arises from interacting barriers in communication infrastructure, data and semantic interoperability, uncertainty management, stakeholder participation, market design, and policy support. Accordingly, the paper reviews both technical and non-technical barriers to building cluster control. Technical challenges include heterogeneous devices and protocols, communication latency and reliability, distributed decision-making, and uncertainty propagation across aggregated loads. Non-technical barriers include user participation, stakeholder coordination, incentive allocation, and data governance. Existing solution approaches are synthesized, including semantic interoperability frameworks, edge and hierarchical communication architectures, distributed and transactive control strategies, uncertainty-aware optimization, policy mechanisms, and market reforms. Based on this analysis, two research directions are identified: testing infrastructures that can evaluate control performance under realistic multi-building conditions, and abstraction methods that allow building clusters to interact with other energy sectors through standardized flexibility representations. Overall, the paper provides a structured review of how building cluster control can move from isolated demonstrations toward reproducible, market-compatible, and grid-relevant implementation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1996

Planetary Atmosphere Dynamics and Radiative Transfer

This research program has dealt with two projects in the field of planetary atmosphere dynamics and radiative energy transfer, one theoretical and one experimental. The first project, in radiative energy transfer, incorporated the capability to isolate and quantify the contribution of individual atmospheric components to the Venus radiative balance and thermal structure to greatly improve the current understanding of the radiative processes occurring within the Venus atmosphere. This is possible by varying the mixing ratios of each gas species, and the location, number density and aerosol size distributions of the clouds. This project was a continuation of the work initiated under a 1992 University Consortium Agreement. Under the just completed grant, work has continued on the use of a convolution-based algorithm that provided the capability to calculate the k coefficients of a gas mixture at different temperatures, pressures and spectral intervals from the separate k-distributions of the individual gas species. The second primary goal of this research dealt with the Doppler wind retrieval for the Successful Galileo Jupiter probe mission in December, 1995. In anticipation of the arrival of Galileo at Jupiter, software development continued to read the radioscience and probe/orbiter trajectory data provided by the Galileo project and required for Jupiter zonal wind measurements. Sample experiment radioscience data records and probe/orbiter trajectory data files provided by the Galileo Radioscience and Navigation teams at the Jet Propulsion Laboratory, respectively, were used for the first phase of the software development. The software to read the necessary data records was completed in 1995. The procedure by which the wind retrieval takes place begins with initial consistency checks of the raw data, preliminary data reductions, wind recoveries, iterative reconstruction of the probe descent profile, and refined wind recoveries. At each stage of the wind recovery consistency is checked and maintained between the orbiter navigational data, the radioscience data, and the probe descent profile derived by the Atmospheric Instrument Team. Preliminary results show that the zonal winds at Jupiter increase with depth to approximately 150 m/s.

Atkinson, David H.↗
DOE OSTI2025

A Parametric, Data-Driven, Non-Intrusive Reduced-Order Model Framework for Crystal Plasticity Simulations of Voids

The influence of the internal structure at micrometer length scales on the deformation of polycrystalline materials can be effectively captured using crystal plasticity finite element methods (CPFEM). However, the complexity and nonlinearity of the deformation equations CPFEM solves demand significant computational power and resources to achieve accurate predictions, limiting its broader application. To address this challenge, we have identified a reduced-order representation of the complex data in order to establish a computationally efficient reduced-order models (ROM) and drastically reduce the computational expense of CPFEM. Specifically, in this work, we developed a parametric, data-driven, and non-intrusive ROM framework for CPFEM using proper orthogonal decomposition (POD) and sparse variational Gaussian process (SVGP) regression for single-crystal microstructures under tensile loading conditions. The developed protocol enables one to compress field into a latent/low-dimensional space described by principal component analysis (PCA) via the singular value decomposition (SVD) algorithm. As a result, the high-dimensional data are reduced to a significantly smaller amount of dimensions with POD bases and POD coefficients. Furthermore, we deployed an ensemble of SVGPs—extended from the classical Gaussian process (GP) regression for scalability and handling big data—in a massively parallel manner to train and predict latent POD coefficients using known POD bases from a set of previously obtained simulations results. Lastly, using the predicted POD coefficients, we reconstructed the full-field results and showed reasonable agreement compared with the true values obtained from running CPFEM. The developed framework is validated with a set of CPFEM simulations of a single embedded void in single-crystal aluminum alloy. While the framework is broadly applicable, this work specifically focuses on single-crystal microstructures, a single load case (e.g., tensile), and a specific void geometry (spherical).

Anisotropy↗
NASA NTRS1987

A numerical investigation of the influence of heating on the excitation of high and low Mach number jet flows

The influence of heating and velocity on the unsteady nature of jet mixing layers is investigated by solving the time-dependent compressible Navier-Stokes equations using MacCormack's explicit finite difference algorithm. The computations are performed for jet Mach numbers of 0.3 and 0.8 with flow total temperatures up to 800 K. The Reynolds number ranges from 3 x 10 to the 5th to 1.3 x 10 to the 6th. Excitation is accomplished by imposing an acoustic pressure signal inside the jet duct. The objective of this effort is to compare the response of heated and unheated jets with acoustic excitation at high and low subsonic Mach numbers. The preliminary results indicate that without acoustic excitation the mixing in the heated jet is greater than in the unheated case. It has also been found that for the low speed heated jets (M = 0.3, Tt = 672K) acoustic excitation causes the production of large scale vortex structures to occur in a regular periodic manner with organized periodic pairing at some Strouhal numbers. These results are in agreement with experimental data.

Scott, J. N.↗
NASA NTRS1990

Feasibility study of a synthesis procedure for array feeds to improve radiation performance of large distorted reflector antennas

Surface errors on parabolic reflector antennas degrade the overall performance of the antenna. Space antenna structures are difficult to build, deploy and control. They must maintain a nearly perfect parabolic shape in a harsh environment and must be lightweight. Electromagnetic compensation for surface errors in large space reflector antennas can be used to supplement mechanical compensation. Electromagnetic compensation for surface errors in large space reflector antennas has been the topic of several research studies. Most of these studies try to correct the focal plane fields of the reflector near the focal point and, hence, compensate for the distortions over the whole radiation pattern. An alternative approach to electromagnetic compensation is presented. The proposed technique uses pattern synthesis to compensate for the surface errors. The pattern synthesis approach uses a localized algorithm in which pattern corrections are directed specifically towards portions of the pattern requiring improvement. The pattern synthesis technique does not require knowledge of the reflector surface. It uses radiation pattern data to perform the compensation.

Stutzman, W. L.↗
NASA NTRS2020

Creating and Using Sensors That Tell Us About Precipitation

Precipitation is deceptively simple to measure - just put a container in the back yard - and this was the only technology available until radar was discovered to be capable of sensing precipitation in the 1940's,leading to quantitative estimates by the 1970's.Meanwhile, satellite-based sensors started advancing.The first precipitation estimates from space re purposed the existing geosynchronous satellite infrared (GEO-IR) data, but purpose-built passive microwave (PMW) sensors soon became a reality. In 1987, the launch of the first Special Sensor Microwave/Imager on the Defense Meteorological Satellite Program F08 by the U.S. Department of Defense, and their decision to open the dataset top public use, created a boom in precipitation algorithms that continues to this day. Experimental work to create a global multi-satellite product by Global Precipitation Climatology Project, and then a "virtual constellation"of PMW sensors from satellite agencies around the globe by the NASA/JAXA Tropical Rainfall Measuring Mission (TRMM) and by NOAA/NWS Climate Prediction Center, resulted in a new generation of quasi-global multi-satellite precipitation estimates at increasingly fine time and space scales. TRMM and the NASA/JAXA Global Precipitation Measurement mission have hosted precipitation radars in space, providing critical new quasi-global information about 3-D precipitation structures and enabling improved calibration of the PMW constellation's estimates.

Huffman, George J.↗
DOE OSTI2022

Learning Grain-Boundary Segregation: From First Principles to Polycrystals

The segregation of solute atoms at grain boundaries (GBs) can strongly impact the structural and functional properties of polycrystals. Yet, due to the limited availability of simulation tools to study polycrystals at the atomistic scale (i.e., interatomic potentials), there is a minimal understanding of the variation of solute segregation tendencies across the very complex space of GB microenvironments and the large range of alloys in which it can occur. Here, we develop an algorithmic framework that can directly learn the full spectrum of segregation energies for a metal solute atom in a metal polycrystal from ab initio methods, bypassing the need for alloy interatomic potentials. This framework offers a pathway to a comprehensive catalog of GB solute segregation with quantum accuracy, for the entire alloy space. As an initial demonstration in this pursuit, we build an extensive GB segregation database for aluminum-based alloys across the periodic table, including dozens of alloys for which there are substantially no prior data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Deep Multi-Agent Reinforcement Learning for Real-World Signalized Traffic Corridor Control

Signalized traffic control problem has been addressed recently with deep Reinforcement Learning (RL) approaches involving diverse state, action, and reward structures. While significant progress has been noted in the literature, open challenges still remain in the areas of adaptive signal phase timing, coordination in a multi-intersection corridor setting, and consideration of real-world traffic conditions. In the context of deep RL-based problem framing, extensions are needed that enable adaptive signal phase timings in an intersection agent's action space, computationally efficient information sharing among neighboring signalized intersection agents along a corridor, and experimentation in realistic simulation environments. In this paper, we develop a deep Advantage Actor Critic (A2C) multi-agent RL (MARL) approach capturing the research extensions above and apply it within a real-world calibrated Aimsun Next traffic corridor simulation model based on traffic data from the City of Coral Gables, Florida. For a multi-intersection corridor control setting, our numerical simulation experiments with a decentralized A2C MARL algorithm applied at different time periods led to a total average corridor travel delay reduction (expressed in seconds/mile averaged over vehicles) from 4.9% to 19.9% compared to state-of-the-art actuated control.

Shuvo, Salman S. [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2021

ArborX

ArborX library tackles a problem of efficiently finding geometric objects that are close in space. Variations of this problem, such as finding the nearest neighbors of a point, or finding all objects within a certain distance, are inherent components of applications in many fields. The data may be large so that solving the problem efficiently may require significant computational resources, such as multiple processors or accelerators such as general purpose GPUs. ArborX' main advantage in its ability to solve large problems efficiently utilizing a combination of distributed and on-node parallelism. ArborX can be run efficiently on a wide variety of hardware, including GPUs from different vendors, which distinguishes it from other available libraries which typically choose only few of these. The other advantage is that it supports both types of user problems: spatial problems (useful for intersections and finding objects within certain distance), and nearest neighbor problems. ArborX also supports flexible interface in its interaction with a user. Particularly, it allows a user to call user's own function on a positive match, a functionality not rarely available in other libraries. ArborX implements construction and traversal algorithms using efficient tree structures, such as bounding volume hierarchy (BVH). At its core, it uses linear BVH for its low construction cost and sufficient quality. ArborX is written using C++, and is parallelized using the message passing interface (MPI) for the distributed communication, and the Kokkos library for on-node parallelism. This approach allows ArborX to be run on a wide variety of hardware, from common laptops and desktops to supercomputers while using the same codebase. ArborX also implements several advanced algorithms using geometric search, such as density-based clustering algorithm DBSCAN.

ECP↗
DOE OSTI2025

ArborX 2.0

ArborX library tackles a problem of efficiently finding geometric objects that are close in space. Variations of this problem, such as finding the nearest neighbors of a point, or finding all objects within a certain distance, are inherent components of applications in many fields. The data may be large so that solving the problem efficiently may require significant computational resources, such as multiple processors or accelerators such as general purpose GPUs. ArborX' main advantage in its ability to solve large problems efficiently utilizing a combination of distributed and on-node parallelism. ArborX can be run efficiently on a wide variety of hardware, including GPUs from different vendors, which distinguishes it from other available libraries which typically choose only few of these. The other advantage is that it supports both types of user problems: spatial problems (useful for intersections and finding objects within certain distance), and nearest neighbor problems. ArborX also supports flexible interface in its interaction with a user. Particularly, it allows a user to call user's own function on a positive match, a functionality not rarely available in other libraries. ArborX implements construction and traversal algorithms using efficient tree structures, such as bounding volume hierarchy (BVH). At its core, ArborX uses linear BVH for its low construction cost and sufficient quality. ArborX implements both spatial and nearest-neighbor traversal algorithms. ArborX also provides several clustering algorithms (minimum spanning tree, DBSCAN, HDBSCAN*), interpolation using minimum least squares and ray tracing. ArborX is written using C++, and is parallelized using the message passing interface (MPI) for the distributed communication, and the Kokkos library for on-node parallelism. This approach allows ArborX to be run on a wide variety of hardware, from common laptops and desktops to supercomputers while using the same codebase.

Prokopenko, Andrey [Oak Ridge National Laboratory ↗
NASA NTRS1989

Detection of edges using local geometry

Researchers described a new representation, the local geometry, for early visual processing which is motivated by results from biological vision. This representation is richer than is often used in image processing. It extracts more of the local structure available at each pixel in the image by using receptive fields that can be continuously rotated and that go to third order spatial variation. Early visual processing algorithms such as edge detectors and ridge detectors can be written in terms of various local geometries and are computationally tractable. For example, Canny's edge detector has been implemented in terms of a local geometry of order two, and a ridge detector in terms of a local geometry of order three. The edge detector in local geometry was applied to synthetic and real images and it was shown using simple interpolation schemes that sufficient information is available to locate edges with sub-pixel accuracy (to a resolution increase of at least a factor of five). This is reasonable even for noisy images because the local geometry fits a smooth surface - the Taylor series - to the discrete image data. Only local processing was used in the implementation so it can readily be implemented on parallel mesh machines such as the MPP. Researchers expect that other early visual algorithms, such as region growing, inflection point detection, and segmentation can also be implemented in terms of the local geometry and will provide sufficiently rich and robust representations for subsequent visual processing.

Gualtieri, J. A.↗
NASA NTRS1993

Scientific goals of the Cooperative Multiscale Experiment (CME)

Mesoscale Convective Systems (MCS) form the focus of CME. Recent developments in global climate models, the urgent need to improve the representation of the physics of convection, radiation, the boundary layer, and orography, and the surge of interest in coupling hydrologic, chemistry, and atmospheric models of various scales, have emphasized the need for a broad interdisciplinary and multi-scale approach to understanding and predicting MCS's and their interactions with processes at other scales. The role of mesoscale systems in the large-scale atmospheric circulation, the representation of organized convection and other mesoscale flux sources in terms of bulk properties, and the mutually consistent treatment of water vapor, clouds, radiation, and precipitation, are all key scientific issues concerning which CME will seek to increase understanding. The manner in which convective, mesoscale, and larger scale processes interact to produce and organize MCS's, the moisture cycling properties of MCS's, and the use of coupled cloud/mesoscale models to better understand these processes, are also major objectives of CME. Particular emphasis will be placed on the multi-scale role of MCS's in the hydrological cycle and in the production and transport of chemical trace constituents. The scientific goals of the CME consist of the following: understand how the large and small scales of motion influence the location, structure, intensity, and life cycles of MCS's; understand processes and conditions that determine the relative roles of balanced (slow manifold) and unbalanced (fast manifold) circulations in the dynamics of MCS's throughout their life cycles; assess the predictability of MCS's and improve the quantitative forecasting of precipitation and severe weather events; quantify the upscale feedback of MCS's to the large-scale environment and determine interrelationships between MCS occurrence and variations in the large-scale flow and surface forcing; provide a data base for initialization and verification of coupled regional, mesoscale/hydrologic, mesoscale/chemistry, and prototype mesoscale/cloud-resolving models for prediction of severe weather, ceilings, and visibility; provide a data base for initialization and validation of cloud-resolving models, and for assisting in the fabrication, calibration, and testing of cloud and MCS parameterization schemes; and provide a data base for validation of four dimensional data assimilation schemes and algorithms for retrieving cloud and state parameters from remote sensing instrumentation.

Cotton, William↗
DOE OSTI2024

Optimizing High-Throughput Inference on Graph Neural Networks at Shared Computing Facilities with the NVIDIA Triton Inference Server

Abstract With machine learning applications now spanning a variety of computational tasks, multi-user shared computing facilities are devoting a rapidly increasing proportion of their resources to such algorithms. Graph neural networks (GNNs), for example, have provided astounding improvements in extracting complex signatures from data and are now widely used in a variety of applications, such as particle jet classification in high energy physics (HEP). However, GNNs also come with an enormous computational penalty that requires the use of GPUs to maintain reasonable throughput. At shared computing facilities, such as those used by physicists at Fermi National Accelerator Laboratory (Fermilab), methodical resource allocation and high throughput at the many-user scale are key to ensuring that resources are being used as efficiently as possible. These facilities, however, primarily provide CPU-only nodes, which proves detrimental to time-to-insight and computational throughput for workflows that include machine learning inference. In this work, we describe how a shared computing facility can use the NVIDIA Triton Inference Server to optimize its resource allocation and computing structure, recovering high throughput while scaling out to multiple users by massively parallelizing their machine learning inference. To demonstrate the effectiveness of this system in a realistic multi-user environment, we use the Fermilab Elastic Analysis Facility augmented with the Triton Inference Server to provide scalable and high-throughput access to a HEP-specific GNN and report on the outcome.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗