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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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NASA NTRS2003

The Ionization History of The Intergalactic Medium:

The funded project seeked a unified description of the ionization, physical structure, and evolution of the intergalactic medium (IGM) and quasar intervening absorption systems. We proposed to conduct theoretical studies of the IGM and QSO absorbers in the context of current theories of galaxy formation, developing and using numerical and analytical techniques aimed at a detailed modeling of cosmological radiative transfer, gas dynamics, and thermal and ionization evolution. The ionization history of the IGM has important implications for the metagalactic UV background, intergalactic helium absorption 21-cm tomography, metal absorption systems, fluctuations in the microwave background, and the cosmic rate of structure and star formation. All the original objectives of our program have been achieved, and the results widely used and quoted by the community. Indeed, they remain relevant as the level and complexity of research in this area has increased substantially since our proposal was submitted, due to new discoveries on galaxy formation and evolution, a flood of high-quality data on the distant universe, new theoretical ideas and direct numerical simulations of structure formation in hierarchical clustering theories.

Madau, Piero↗

NASA NTRS2013

Development of Hybrid Product Breakdown Structure for NASA Ground Systems

The Product Breakdown Structure is traditionally a method of identification of the products of a project in a tree structure. It is a tool used to assess, plan, document, and display the equipment requirements for a project. It is part of a product based planning technique, and attempts to break down all components of a project in as much detail as possible, so that nothing is overlooked. The PBS for ground systems at the Kennedy Space Center is being developed to encompass the traditional requirements including the alignment of facility, systems, and components to the organizational hierarchy. The Ground Operations Product Breakdown Structure is a hybrid in nature in that some aspects of a work breakdown structure will be incorporated and merged with the Architecture Concept of Operations, Master Subsystem List, customer interface, and assigned management responsibility. The Ground Operations Product Breakdown Structure needs to be able to identify the flexibility of support differing customers (internal and external) usage of ground support equipment within the Kennedy Space Center launch and processing complex. The development of the Product Breakdown Structure is an iterative activity Initially documenting the organization hierarchy structure and relationships. The Product Breakdown Structure identifies the linkage between the customer program requirements, allocation of system resources, development of design goals, and identification logistics products. As the Product Breakdown Structure progresses the incorporation of the results of requirement planning for the customer occurs identifying facility needs and systems. The mature Product Breakdown Structure is baselined with a hierarchical drawing, the Product Breakdown Structure database, and an associated document identifying the verification of the data through the life cycle of the program/product line. This paper will document, demonstrate, and identify key aspects of the life cycle of a Hybrid Product Breakdown Structure. The purpose is to show how a project management and system engineering approach can be utilized for providing flexible customer service in an evolving manned space flight launch processing environment.

Monaghan, Mark W.↗

NASA NTRS2013

Development of Hybrid Product Breakdown Structure for NASA Ground Systems

Monaghan, Mark W.↗

DOE OSTI2025

Hierarchical Gaussian process-based Bayesian optimization for materials discovery in high entropy alloy spaces

Bayesian optimization (BO) is a powerful and data-efficient method for iterative materials discovery and design, particularly valuable when prior knowledge is limited, underlying functional relationships are complex or unknown, and the cost of querying the materials space is significant. Traditional BO methodologies typically utilize conventional Gaussian Processes (cGPs) to model the relationships between material inputs and properties, as well as correlations within the input space. However, cGP-BO approaches often fall short in multi-objective optimization scenarios, where they are unable to fully exploit correlations between distinct material properties. Leveraging these correlations can significantly enhance the discovery process, as information about one property can inform and improve predictions about others. Here, this study addresses this limitation by employing advanced kernel structures to capture and model multi-dimensional property correlations through multi-task (MTGPs) or deep Gaussian Processes (DGPs), thus accelerating the discovery process. We demonstrate the effectiveness of MTGP-BO and DGP-BO in rapidly and robustly solving complex materials design challenges that occur within the context of complex multi-objective optimization over FCC FeCrNiCoCu high entropy alloy (HEA) spaces, where traditional cGP-BO approaches fail. Furthermore, we highlight how the differential costs associated with querying various material properties can be strategically leveraged to make the materials discovery process more cost-efficient.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Finding Hidden Patterns in High Resolution Wind Flow Model Simulations

Wind flow data is critical in terms of investment decisions and policy making. High resolution data from wind flow model simulations serve as a supplement to the limited resource of original wind flow data collection. Given the large size of data, finding hidden patterns in wind flow model simulations are critical for reducing the dimensionality of the analysis. In this work, we first perform dimension reduction with two autoencoder models: the CNN-based autoencoder (CNN-AE) [1], and hierarchical autoencoder (HIER-AE) [2], and compare their performance with the Principal Component Analysis (PCA). We then investigate the super-resolution of the wind flow data. By training a Generative Adversarial Network (GAN) with 300 epochs, we obtained a trained model with 2× resolution enhancement. We compare the results of GAN with Convolutional Neural Network (CNN), and GAN results show finer structure as expected in the data field images. Also, the kinetic energy spectra comparisons show that GAN outperforms CNN in terms of reproducing the physical properties for high wavenumbers and is critical for analysis where high-wavenumber kinetics play an important role.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Distributed Cross-Channel Hierarchical Aggregation for Foundation Models

Vision-based scientific foundation models hold significant promise for advancing scientific discovery and innovation. This potential stems from their ability to aggregate images from diverse sources—such as varying physical groundings or data acquisition systems—and to learn spatio-temporal correlations using transformer architectures. However, tokenizing and aggregating images can be compute-intensive, a challenge not fully addressed by current distributed methods. In this work, we introduce the Distributed Cross-Channel Hierarchical Aggregation (D-CHAG) approach designed for datasets with a large number of channels across image modalities. Our method is compatible with any model-parallel strategy and any type of vision transformer architecture, significantly improving computational efficiency. We evaluated D-CHAG on hyperspectral imaging and weather forecasting tasks. When integrated with tensor parallelism and model sharding, our approach achieved up to a 75% reduction in memory usage and more than doubled sustained throughput on up to 1,024 AMD GPUs on the Frontier Supercomputer.

Tsaris, Aristeidis (aris) [ORNL] (ORCID:0000000277↗

DOE OSTI2024

Distributed Augmentation, Hypersweeps, and Branch Decomposition of Contour Trees for Scientific Exploration

Contour trees describe the topology of level sets in scalar fields and are widely used in topological data analysis and visualization. A main challenge of utilizing contour trees for large-scale scientific data is their computation at scale using highperformance computing. To address this challenge, recent work has introduced distributed hierarchical contour trees for distributed computation and storage of contour trees. However, effective use of these distributed structures in analysis and visualization requires subsequent computation of geometric properties and branch decomposition to support contour extraction and exploration. In this work, we introduce distributed algorithms for augmentation, hypersweeps, and branch decomposition that enable parallel computation of geometric properties, and support the use of distributed contour trees as query structures for scientific exploration. Finally, we evaluate the parallel performance of these algorithms and apply them to identify and extract important contours for scientific visualization.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2002

CAPRI: Using a Geometric Foundation for Computational Analysis and Design

CAPRI (Computational Analysis Programming Interface) is a software development tool intended to make computerized design, simulation and analysis faster and more efficient. The computational steps traditionally taken for most engineering analysis (Computational Fluid Dynamics (CFD), structural analysis, etc.) are: Surface Generation, usually by employing a Computer Aided Design (CAD) system; Grid Generation, preparing the volume for the simulation; Flow Solver, producing the results at the specified operational point; Post-processing Visualization, interactively attempting to understand the results. It should be noted that the structures problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go IGES files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D) data formats and the upcoming CGNS). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Instead of the serial approach to analysis, CAPRI takes a geometry centric approach. CAPRI is a software building tool-kit that refers to two ideas: (1) A simplified, object-oriented, hierarchical view of a solid part integrating both geometry and topology definitions, and (2) programming access to this part or assembly and any attached data. The connection to the geometry is made through an Application Programming Interface (API) and not a file system.

Haimes, Robert↗

DOE OSTI2022

Hyperspectral remote sensing-based plant community map for region around NGEE-Arctic intensive research watersheds at Seward Peninsula, Alaska, 2017-2019

Using airborne hyperspectral remote sensing data from NASA Airborne Visible-Infrared Imaging Spectrometer- Next Generation (AVIRIS-NG) platforms in a region near NGEE-Arctic intensive watersheds at Seward peninsula of Alaska, high resolution (5m) maps of plant community distribution were developed and included in this data collected. AVIRIS-NG data collected over 2017-2019 period were used to develop deep neural networks, trained using vegetation plot observations collected at NGEE-Arctic watersheds at Kougarok, Council and Teller. A hierarchical vegetation classification scheme consisting of six classes at Level I, and 16 classes at Level II contained in two .txt files were used to developed the plant community maps for the region. Two geospatial raster data files (.tif) at both thematic levels are shared in this data collection. Data files in this collection use Alaska Albers Equal Area projection. Readme files available in three formats (*.html, *.md, *.pdf) and one *.png visualization map.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2003

Resource Management for Real-Time Adaptive Agents

Increased autonomy and automation in onboard flight systems offer numerous potential benefits, including cost reduction and greater flexibility. The existence of generic mechanisms for automation is critical for handling unanticipated science events and anomalies where limitations in traditional control software with fixed, predetermined algorithms can mean loss of science data and missed opportunities for observing important terrestrial events. We have developed such a mechanism by adding a Hierarchical Agent-based ReaLTime technology (HART) extension to our Dynamic Resource Management (DRM) middleware. Traditional DRM provides mechanisms to monitor the realtime performance of distributed applications and to move applications among processors to improve real-time performance. In the HART project we have designed and implemented a performance adaptation mechanism to improve reaktime performance. To use this mechanism, applications are developed that can run at various levels of quality. The DRM can choose a setting for the quality level of an application dynamically at run-time in order to manage satellite resource usage more effectively. A groundbased prototype of a satellite system that captures and processes images has also been developed as part of this project to be used as a benchmark for evaluating the resource management framework A significant enhancement of this generic mission-independent framework allows scientists to specify the utility, or "scientific benefit," of science observations under various conditions like cloud cover and compression method. The resource manager then uses these benefit tables to determine in redtime how to set the quality levels for applications to maximize overall system utility as defined by the scientists running the mission. We also show how maintenance functions llke health and safety data can be integrated into the utility framework. Once thls framework has been certified for missions and successfully flight tested it can be reused with little development overhead for other missions. In contrast, current space missions llke Swift manage similar types of resource trade -off completely with the scientific application code itself, and such code must be re-certified and tested for each mission even if a large portion of the code base is shared. This final report discusses some of the major issues motivating this research effort, provides a literature review of the related work, discusses the resource management framework and ground-based satellite system prototype that has been developed, indicates what work is yet to be performed, and provides a list of publications resulting from this work.

Welch, Lonnie↗

DOE OSTI2022

FilDReaMS: II. Application to the analysis of the relative orientations between filaments and the magnetic field in four Herschel fields

Context. Both simulations and observations of the interstellar medium show that the study of the relative orientations between filamentary structures and the magnetic field can bring new insight into the role played by magnetic fields in the formation and evolution of filaments and in the process of star formation. Aims. We provide a first application of FilDReaMS, the new method presented in the companion paper to detect and analyze filaments in a given image. The method relies on a template that has the shape of a rectangular bar with variable width. Our goal is to investigate the relative orientations between the detected filaments and the magnetic field. Methods. We apply FilDReaMS to a small sample of four Herschel fields (G210, G300, G82, G202) characterized by different Galactic environments and different evolutionary stages. First, we look for the most prevalent bar widths, and we examine the networks formed by filaments of different bar widths as well as their hierarchical organization. Second, we compare the filament orientations to the magnetic field orientation inferred from Planck polarization data and, for the first time, we study the statistics of the relative orientation angle as functions of both spatial scale and H2 column density. Results. We find preferential relative orientations in the four Herschel fields: small filaments with low column densities tend to be slightly more parallel than perpendicular to the magnetic field; in contrast, large filaments, which all have higher column densities, are oriented nearly perpendicular (or, in the case of G202, more nearly parallel) to the magnetic field. In the two nearby fields (G210 and G300), we observe a transition from mostly parallel to mostly perpendicular relative orientations at an H 2 column density ≃ 1.1 × 10 21 cm -2 and 1.4 × 10 21 cm -2 , respectively, consistent with the results of previous studies. Conclusions. Our results confirm the existence of a coupling between magnetic fields at cloud scales and filaments at smaller scale. They also illustrate the potential of combining Herschel and Planck observations, and they call for further statistical analyses with our dedicated method.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

An experimentally informed design process for future inertial confinement fusion facilities

The achievement of ignition in the laboratory has renewed interest in defining the requirements for a future high-gain inertial confinement fusion (ICF) facility. Our best chance of predicting future ICF performance is with 3-D radiation hydrodynamic simulations that have been benchmarked against experimental data, but their high computational cost is prohibitive for use in practical design studies. We introduce a hierarchical approach where 3-D simulations are tuned to match experimental measurements and used to train 3-D degradation models in 1-D simulations allowing for accurate predictions over the entire OMEGA direct-drive database. A genetic algorithm was used in combination with the trained 1-D simulations to search for optimal direct-drive implosion designs at driver energies ranging from 20 kJ to 10 MJ. As the fidelity of 3-D codes improves, this approach will provide a viable experimentally informed tool for defining the next ICF facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

HangulFonts v1.0.0

The software creates the Hangul Fonts data set.The Hangul Fonts Datasets consists of all possible blocks for each font along with a set of labels and features for each block which are common across all fonts. We provide scripts to render each block and font into an image and store them together in an HDF5 file for each font and fontsize specified. Each font has 11,172 possible blocks and we have curated 35 fonts for a total of 391,020 possible images. The spoken consonants and vowel correspond to a set of "initial", "medial", and "final" labels for each block with 19, 21, and 28 classes respectively. In addition, each block can also be assigned a hierarchy label based on the block geometry. Finally, the individual glyphs (atoms) are composed across the initial, medial, and final locations along with potential scalings, translations, or rotations. These features of the data set make it uniquely positioned in the deep representation learning field because of its compositionally and hierarchical organization, while retaining diverse types of variation in the realizations.

Bouchard, Kristofer↗

NASA NTRS2021

Geospatial Cluster Analysis of the State, Duration and Severity of Drought Over Paraíba State, Northeastern Brazil

Droughts threaten water resources, agriculture, socio-economic activities and the population at the global and regional level, so identifying areas with homogeneous drought behaviors is an important consideration in improving the management of water resources. The objective of this study is to identify homogenous zones over Paraíba State in relation to the state, duration and severity of droughts that have occurred over the last 20 years (1998–2017) using hierarchical cluster analysis based on both gauge-measured and Tropical Rainfall Measuring Mission (TRMM) estimated rainfall data (TMPA 3B42). The drought series were calculated using the Standardized Precipitation Index (SPI) based on eight time scales and were grouped according to drought state, duration and severity time series. The integrated results of state, duration and severity of droughts indicate that there is a basis for dividing Paraíba State into two major regions (a) Zone I, formed by Mata Paraibana and Agreste Paraibano, and (b) Zone II, composed by Borborema and Sertão Paraibano. This division is evident when assessing short-term droughts, but in the case of long-term droughts, Paraíba State has a high similarity in terms of drought state, duration, and severity. Factors such as proximity to the ocean, active climatic systems, and the local relief configuration were identified as influencing the drought regime. Finally, it is concluded that TMPA rainfall estimates represent a valuable source of data to regionalize and identify drought patterns over this part of Brazil and that other studies of this type should be carried out to monitor these phenomena based on other satellite-based rainfall data, including the Global Precipitation Mission (GPM).

SPI↗

NASA NTRSDate not supplied

Integrating Human System Information with the Systems Platform for Aggregating and Relating Capabilities (SPARC)

Within Human Health and Performance, there exists a wealth of human system information that’s used a regular basis in support of NASA human exploration objectives, but the challenge is that all of this information was stored in multiple different locations and organized for specific uses, limiting its effectiveness and straining communication across multiple groups. To address this challenge, our project, the Systems Platform for Aggregating and Relating Capabilities (SPARC) was tasked with developing a new NASA internal web application that aggregates and relates multiple programs’ human system products, such as technical standards, program requirements and verifications, human system risks, research and evidence, and exploration capabilities, into one centralized platform that addresses the needs of human health and performance from multiple different perspectives. Using agile development methodologies, user-experience (UX) driven design principles, data visualization, and a strong emphasis on continuous improvement though consistent stakeholder engagement, the SPARC project released a beta version in less than 4 months, broadly launched version 1.0.0 Agency-wide three months after the beta, and has over 180 users in the first year of development. Our second year of development will see us moving from our initial capabilities to increasingly robust and complex integrations and visualizations, including Directed Acyclical Graphs (DAGs), natural language processing (NLP) for dynamic generation of relationships between the sources of truth, and an expansion into hierarchical levels of system design in support of the human exploration programs.

Data science↗

DOE OSTI2026

Neural network potentials with effective charge separation for non-equilibrium dynamics of ionic solids: a ZnO case study

Developing neural network potentials (NNPs) accurate under non-equilibrium dynamics is challenging, as such systems require extensive sampling beyond equilibrium phases. Here we construct high-fidelity NNPs for zinc oxide (ZnO), a polymorphic ionic solid, using density functional theory (DFT) reference data. To efficiently capture transitional configurations, we combine enhanced-sampling molecular dynamics with empirical potentials, data distillation, and pretraining on short-range atomic energies (A-Train), followed by transfer learning with DFT-relabeled datasets. This hierarchical approach improves transferability across polymorphs and stress states. We further introduce effective charge separation, treating long-range Coulombic terms analytically while short-range residual interactions are learned by the NNP. The optimal effective charges fall in the range 0.5–1.0 q e , consistent with dielectric-screened values derived from formal charges but distinct from Bader estimates. Motivated by this observation, we propose a simple data-driven protocol in which effective charges are optimized by comparing DFT reference energies with explicit Coulomb calculations, without additional NNP training. This strategy improves accuracy and transferability in DFT-level predictions of energies, forces, and stress. Together, these results provide a practical charge-selection framework for robust NNP development in ionic solids, enabling reliable simulation of polymorphic phase transformations and non-equilibrium dynamics.

Chemistry↗

DOE OSTI2024

Predictions of rhizosphere microbiome dynamics with a genome-informed and trait-based energy budget model

Abstract Soil microbiomes are highly diverse, and to improve their representation in biogeochemical models, microbial genome data can be leveraged to infer key functional traits. By integrating genome-inferred traits into a theory-based hierarchical framework, emergent behaviour arising from interactions of individual traits can be predicted. Here we combine theory-driven predictions of substrate uptake kinetics with a genome-informed trait-based dynamic energy budget model to predict emergent life-history traits and trade-offs in soil bacteria. When applied to a plant microbiome system, the model accurately predicted distinct substrate-acquisition strategies that aligned with observations, uncovering resource-dependent trade-offs between microbial growth rate and efficiency. For instance, inherently slower-growing microorganisms, favoured by organic acid exudation at later plant growth stages, exhibited enhanced carbon use efficiency (yield) without sacrificing growth rate (power). This insight has implications for retaining plant root-derived carbon in soils and highlights the power of data-driven, trait-based approaches for improving microbial representation in biogeochemical models.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Early Battery Performance Prediction for Mixed Use Charging Profiles Using Hierarchal Machine Learning

A key step limiting how fast batteries can be deployed is the time necessary to provide evaluation and validation of performance. Using data analysis approaches, such as machine learning, the validation process can be accelerated. However, questions on the validity of projecting models trained on limited data or simple cycling profiles, such as constant current cycling, to real-world scenarios with complex loads remains. Here, we present the ability to predict performance with less than 1.2% mean absolute percent error when trained on cells aged using complex electric vehicle discharge profiles, and either AC Level 2 charge or DC Fast charge profiles, using only the first 45 cycles, namely 5% of the total testing time. While error is low across the projections, this study also highlights that battery lifetime analysis using only cycling data may not extrapolate safely to certain real-world conditions due to the impact of calendar degradation.

25 ENERGY STORAGE↗