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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Physics-based modeling and data analytics [Slides]

This presentation contains a summary of ongoing work within the physics-based modeling and data analytics work package within the Nuclear Materials Discovery and Qualification initiative (NMDQi). Topics include work on MOOSE-based crystal plasticity, molecular dynamics modeling of recombination in metals and alloys, the MOOSE Stochastic Tools Module, and machine learning and atomistic modeling to predict thermo-kinetic properties of nuclear structural materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

An R Shiny graphical user interface for analyzing, visualizing, and interpreting high precision mass spectrometric data

There is currently a lack of software that meets the needs for the analysis of raw data produced by modern isotope ratio mass spectrometers for both R&D and routine use at SRNL and other US national labs • Needs to accommodate multiple isotope systems, instruments, and manufacturers • Include modern statistical methods and handling/visualization of uncertainty • Flexible software with transparent (no “black box”) and reproducible methods • This project is inspired by existing discipline-specific data analysis software (e.g., Tripoli1 , ET_Redux2 , IsoplotR3) used in the geochemical community • Our goal is to build an open source data analysis software package that focuses on flexibility, transparency, and reproducibility

Labone, Elizabeth↗
DOE OSTI2023

pygwb: A Python-based Library for Gravitational-wave Background Searches

The collection of gravitational waves (GWs) that are either too weak or too numerous to be individually resolved is commonly referred to as the gravitational-wave background (GWB). A confident detection and model-driven characterization of such a signal will provide invaluable information about the evolution of the universe and the population of GW sources within it. We present a new, user-friendly, Python-based package for GW data analysis to search for an isotropic GWB in ground-based interferometer data. We employ cross-correlation spectra of GW detector pairs to construct an optimal estimator of the Gaussian and isotropic GWB, and Bayesian parameter estimation to constrain GWB models. The modularity and clarity of the code allow for both a shallow learning curve and flexibility in adjusting the analysis to one’s own needs. We describe the individual modules that make up pygwb, following the traditional steps of stochastic analyses carried out within the LIGO, Virgo, and KAGRA Collaboration. We then describe the built-in pipeline that combines the different modules and validate it with both mock data and real GW data from the O3 Advanced LIGO and Virgo observing run. We successfully recover all mock data injections and reproduce published results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

BOXKIT

SF-23-067 BoxKit is a library that provides building blocks to parallelize and scale data science, high performance computing, and machine learning applications for block-structured datasets. Spatial data from simulations and experiments can be accessed and managed using tools available in this library when working with more data analysis oriented packages like SciKit (https://github.com/scikit-learn/scikit-learn) and FlowNet (https://github.com/NVIDIA/flownet2-pytorch)

DHRUV, AKASH↗
DOE OSTI2025

An R shiny graphical user interface for highprecision mass spectrometric data analysis

• There is currently a lack of software that meets the needs for the analysis of raw data produced by modern isotope ratio mass spectrometers for both R&D and routine use at SRNL and other US national labs • Needs to accommodate multiple isotope systems, instruments, and manufacturers • Include modern statistical methods and handling/visualization of uncertainty • Flexible software with transparent (no “black box”) and reproducible methods • This project is inspired by existing discipline-specific data analysis software (e.g., Tripoli1 , ET_Redux2, IsoplotR3) used in the geochemical community • Our goal is to build an open source data analysis software package that focuses on flexibility, transparency, and reproducibility

LABONE, ELIZABETH↗
DOE OSTI2024

UAS remote sensing (AltaX platform): Red-green-blue (RGB) imagery, thermal infrared (TIR) imagery, and canopy reflectance (Level 0 data), Seward Peninsula, Alaska, 2023

Airborne remote sensing data collected using Brookhaven National Laboratory’s (BNL) heavy-lift unoccupied aerial system (UAS) AltaX platform on the Seward Peninsula, Alaska, USA. This package includes raw (L0) data from 11 flights flown over the NGEE-Arctic Kougarok mile marker 64 (MM64) and Teller MM 27 sites in July, 2023. The AltaX is a multi-sensor UAS platform that simultaneously measures very high spatial resolution optical red/green/blue (RGB) and thermal infrared (TIR) surface “skin” temperature imagery, as well as near-surface surface reflectance at 1 nm intervals in the visible to near-infrared spectral range from ~350 – 1000 nm. This package provides the Level 0 (raw, unprocessed) data collected by the platform and sensors. Ancillary aircraft data, flight mission parameters, and general flight conditions provided by the onboard flight and data collection computers are also included. Data and metadata are provided as text (*.txt, *.json), binary (*.dat, *.ulg), tabular (*.csv), geospatial (*.kml. *kmz), image (*.jpg, *.png, *.tif) and pdf formats. The metadata documents contain flight campaign, platform, sensor, flight and file metadata, along with a description of the L0 data and the file naming scheme.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 15-year research effort (2012-2027) 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↗
DOE OSTI2024

UAS remote sensing (AltaX platform): Red-green-blue (RGB) imagery, thermal infrared (TIR) imagery, and canopy reflectance (Level 0 data), Seward Peninsula, Alaska, 2022

Airborne remote sensing data collected using Brookhaven National Laboratory’s (BNL) heavy-lift unoccupied aerial system (UAS) AltaX platform on the Seward Peninsula, Alaska, USA. This package includes raw (L0) data from 10 flights flown over the NGEE-Arctic Kougarok mile marker 64 (MM64) and Teller MM 27 sites in July, 2022. The AltaX is a multi-sensor UAS platform that simultaneously measures very high spatial resolution optical red/green/blue (RGB) and thermal infrared (TIR) surface “skin” temperature imagery, as well as near-surface surface reflectance at 1 nm intervals in the visible to near-infrared spectral range from ~350 – 1000 nm. This package provides the Level 0 (raw, unprocessed) data collected by the platform and sensors. Ancillary aircraft data, flight mission parameters, and general flight conditions provided by the onboard flight and data collection computers are also included. Data and metadata are provided as text (*.txt, *.json), binary (*.dat, *.ulg), tabular (*.csv), geospatial (*.kml. *kmz), image (*.jpg, *.png, *.tif) and pdf formats. The metadata documents contain flight campaign, platform, sensor, flight and file metadata, along with a description of the L0 data and the file naming scheme.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 15-year research effort (2012-2027) 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↗
DOE OSTI2026

FAIRmaterials: Ontology Tools with Data FAIRification in Development

The bilingual FAIRmaterials package simplifies the creation and visualization of materials and data science ontologies. FAIRmaterials, available in the Python and R languages, addresses the complexities associated with traditional ontology editors based on manual user input such as Protege with an intuitive workflow and easy-to-use templates, making it accessible to users both experienced and inexperienced with ontologies. The FAIRmaterials package is its ability to programatically convert simple and structured CSV inputs into rich, well-defined ontologies. This capability is designed to support the findability, accessibility, interoperability, and reusability (FAIR) of research data and serve as a tool in the process of data FAIRification. Its additional features, such as automated ontology merging, static visualizations, and comprehensive documentation for outputs extend its utility, making it a valuable tool for any researcher engaged in knowledge management.

Bradley, Alexander Harding [Case Western Reserve U↗
DOE OSTI2025

ggtaxplot v 0.0.1

ggtaxplot is an R package designed to process and visualize taxonomic data through a taxonomic river plot. This package is ideal for researchers and data scientists who need to visualize taxonomic data. ggtaxplot function processes data and generates a taxonomic river plot, allowing users to visualize the distribution of taxa across different samples.

Coclet, Clement [Lawrence Berkeley National Labora↗
DOE OSTI2024

Identifying Controlling Variables for Mercury Vapors in Alpha-4 at Y-12: Two Year Data Collection Update

Multiple sensor packages were deployed at Alpha-4 by SRNL, in collaboration with United Cleanup Oak Ridge LLC (UCOR), to monitor mercury vapor concentrations and meteorological parameters. These sensors collected data, inside and outside of the legacy-use facility, for approximately two years. Though data gaps still exist, particularly in colder months, several controlling variables were identified that govern mercury vapor concentrations within Alpha-4. Temperature, barometric pressure gradients, humidity, and wind speed have been identified as controlling variables. A strong positive correlation was seen between mercury vapor concentrations and temperature which generally followed diurnal fluctuations. Temperatures below approximately 10 degrees Celsius did not show any spikes above the PEL, indicating more work can be performed at any time during the winter months – more data should be collected to confirm consistency in this finding. Additionally, spikes in mercury vapor concentrations above that of the permissible exposure limit (PEL; 100 µg/m 3 ) occurred primarily in late afternoon or evening/overnight hours (between 3 PM and 6 AM), which suggests D&D operations might be best scheduled during morning or daytime hours prior to the late afternoon. However, a limited number of spikes did occur outside of the identified window, although this may be attributed to disturbances in air flow and mercury vapor release from work activities performed inside of the Alpha-4 building. The analysis conducted allows for a strong predictive capability for estimating mercury vapor concentrations based upon accurate meteorological parameters. Still, additional data collection, particularly in the winter months, could help to strengthen the predictive power and validate the identified data trends. Further, increased temporal resolution could also help to better characterize the incipient stages of the increases and decreases in the mercury vapor concentration. Continued monitoring support by SRNL at Y-12 is underway at Alpha-4 to further close remaining data gaps and support deactivation and decommissioning work. Within a collaborative effort with UCOR, the SRNL team is collecting mercury vapor data to study the efficacy of a novel mercury suppressant, FerroBlack® which was recently deployed at Alpha-4. In addition, modifications to the current monitoring setup to increase measurement resolution is also being investigated.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

UAS remote sensing (Osprey platform): Red-green-blue (RGB) imagery, thermal infrared (TIR) imagery, and canopy reflectance, Seward Peninsula, Alaska, 2017

Airborne remote sensing data collected using the Brookhaven National Laboratory's (BNL) heavy-lift unoccupied aerial system (UAS) octocopter platform - the Osprey - operated by the Terrestrial Ecosystem Science and Technology (TEST) group (https://www.bnl.gov/testgroup). This package includes raw (L0) data from 14 flights flown over the NGEE-Arctic Council Mile Marker 71 (MM71), Kougarok MM64, and Teller MM 27 sites in August, 2017. The Osprey is a multi-sensor UAS platform that simultaneously measures very high spatial resolution optical red/green/blue (RGB) and thermal infrared (TIR) surface "skin" temperature imagery, as well as near-surface surface reflectance at 1 nm intervals in the visible to near-infrared spectral range from ~350-1000 nm measured at regular intervals along each flight path. This package provides the Level 0 (raw, unprocessed) data collected by the Osprey platform. Ancillary aircraft data, flight mission parameters, and general flight conditions provided by the onboard flight and data collection computers are also included. Data and metadata are provided as text (*.txt, *.json), tabular (*.dat, *.csv, *.waypoint), and image (*.jpg) formats. This metadata documents contain flight campaign, platform, sensor, flight and file metadata, along with a description of the L0 data and the file naming scheme. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 15-year research effort (2012-2027) 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↗
DOE OSTI2021

Emission Inventories from Natural Gas Storage Facilities using Regional Frequency Comb Laser Monitoring and Aircraft Flyovers. Final Report

The project centers around a ground-based regional methane sensor developed by the CU/NIST team members under the DOE ARPA-E MONITOR program, and sophisticated aircraft measurement techniques developed by the UCD/Scientific Aviation team (responsible for a recent Science publication quantifying the Aliso Canyon storage field release). The dual frequency-comb spectrometer is an invisible, eye-safe laser capable of measuring atmospheric methane concentrations along beam paths 1+ miles in length with high precision and stability (<1 ppb methane over 1 mile). The CU/NIST team has developed a unique approach to using a single, central spectrometer to locate and size methane emissions as small as 6 scfh from specific gas field structures within the 1+ mile range of the laser. Deployment involves the stationing of small cubic mirrors at strategic locations across the gas storage site. The mirrors direct light from the spectrometer back to a detector, where methane concentrations are recorded based on light absorption at specific wavelengths. The measurements are coupled with high resolution gas transport models based on meteorological measurements (wind, etc.) to determine the precise location and emission rate of methane sources. The calibration-free and continuous nature of dual frequency-comb spectrometer measurements means that a large area can be monitored continuously for temporal variability of emissions over long periods of time. The aircraft measurements involve spiral flights around storage facilities with a sensitive ethane/methane measurement package. Upwind/downwind concentration comparisons and wind data provide total facility emissions data. During this project, a new micrometeorological package was integrated onto the Scientific Aviation aircraft to provide even greater emissions quantification capability. In this project, the ground-based measurement system was deployed for 11 months (to capture seasonal variability) at a West Coast storage facility, together with a campaign of twice monthly aircraft total facility emissions flights. The data from these two modalities was combined to quantify the methane emissions from the facility with first-of-its-kind temporal and spatial detail. Concurrent with this deployment, the aircraft team performed flights to quantify emissions at a wider array of previously un-surveyed storage sites. The ground-based measurement system was then moved to an additional site of differing total storage and delivery capacity. Aircraft mass balance flights continued, repeatedly surveying (twice monthly) this site, as well as surveying a large number of previously un-assessed sites spanning a variety of size, reservoir type and age. Assessment of ground-based, temporally and spatially detailed methane emissions information alongside aircraft-derived methane total facility emissions information led to an improved understanding of emissions, relevant for inventories of the natural gas storage sector. In particular, this work provided temporal detail (seasonal of emissions and frequency of leaks) to stakeholders and personnel responsible for updates to the EPA’s GHGI. The impact of the proposed work has been a dramatic improvement in the temporal, spatial, and site- and type- specific detail and quantification of emissions inventories for the natural gas storage sector. This work directly benefits the EPA’s GHGI, directly ameliorates the environmental impacts and public health and safety of the natural gas storage sector, and aids policymakers and industry to make sound choices with respect to management and regulation.

03 NATURAL GAS↗
DOE OSTI2024

AmpSuite

Seismic amplitudes offer vital information about explosion source characteristics, including discrimination and yield estimation. To take advantage of this, we developed an interactive Python package to measure, control data quality, generate broad area propagation models and perform discrimination and estimate yield. Propagation models are essential in support of transportable yield and broad area discrimination. The key benefit of this package will be its ability to continuously integrate data and new techniques. The AmpSuite framework will provide standardized, repeatable, and accurate model generation and characterization routines. The capability is crucial for monitoring agencies tasked with rapid and high-quality seismic event characterization. The AmpSuite software includes a series of independent modules to perform: • Direct Phase Amplitude Measurement and Storage • Coda Envelope Measurement and Storage • Data Quality Control • New Propagation Model Developments • Seismic Discrimination and Analysis • Yield Estimation and supporting utility software. The AmpSuite software provides comprehensive solutions for monitoring agencies seeking to optimize model generation and event analysis within a contemporary Python framework. Stakeholders (AFTAC) have begun to move towards the Python language for scientific analysis as a new workforce emerges.

Alfaro, Richard↗
DOE OSTI2023

Training material models using gradient descent algorithms

High temperature design requires accurate constitutive models to describe material inelastic deformation and failure behavior. Oftentimes, calibrating accurate models devolves into the problem of fitting the model parameters against experimental test data. Here, we present the pyopmat package, an open source framework for calibrating constitutive models against experiment data subjected to various loading conditions using machine learning techniques. The package calculates the exact gradient of the model response with respect to the parameters using a combination of automatic differentiation and the adjoint method. Given this exact gradient, we compare the performance of several gradient-based optimization techniques in fitting realistic constitutive models against data. Here, we demonstrate the efficiency and accuracy of our package through example problems using both synthetic data, generated using known parameter sets, under monotonic and cyclic loading conditions and also with an example applying the techniques developed here to actual high temperature creep-fatigue test data.

36 MATERIALS SCIENCE↗
DOE OSTI2024

data-encoder-circuits v1.0

Lightweight python package built on top of Qiskit to generate quantum circuits that can be used to load classical data (sequence of numbers) on a quantum computer.

Camps, Daan↗
DOE OSTI2024

ORNL Package Testing Program Software Quality Assurance Plan

The Oak Ridge National Laboratory (ORNL) Package Testing Program (PTP) uses commercial off-the-shelf (COTS) software in performing data collection of thermal test results for package designs that contain radioactive materials. Specifically, this software is used to collect temperature data from the furnace, packages, and ambient air to prepare and execute the thermal test specified in 10 CFR 71.73, “Thermal Test.” This software quality assurance (SQA) plan sets forth the guidelines, standards, and procedures that shall be used to provide SQA for PTP software applications. This is a living document that will be maintained for the lifecycle of the PTP program. The SQA plan follows the requirements set forth in ORNL Standards Based Management System (SBMS): Information Technology; Subject Area: Software Quality Assurance. When applicable to the requirements as described in ORNL SBMS, Software Quality Assurance, the software shall be listed in the ORNL Software Registration System (SRS). Exemptions to this SBMS are COTS and firmware that are not modified; spreadsheet applications and personal productivity tools that do not have a utility or safety application, research applications, legacy software, system software, vendor-supplied software used to interface with the vendor’s services, software used within the organization to facilitate processing or management of information, and software developed for applications not specific to the US Department of Energy (DOE).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Evaluating Awkward Arrays, uproot, and coffea as a query platform for High Energy Physics Data

Query languages for High Energy Physics (HEP) are an ever present topic within the field. A query language that can efficiently represent the nested data structures that encode the statistical and physical meaning of HEP data will help analysts by ensuring their code is more clear and pertinent. As the result of a multi-year effort to develop an in-memory columnar representation of high energy physics data, the NumPy, Awkward Array, and uproot Python packages present a mature and efficient interface to HEP data. Atop that base, the coffea package adds functionality to launch queries at scale, manage and apply experiment-specific transformations to data, and present a rich object-oriented columnar data representation to the analyst. Recently, a set of Analysis Description Language (ADL) benchmarks has been established to compare HEP queries in multiple languages and frameworks. In this paper we present these benchmark queries implemented within the coffea framework and discuss their readability and performance characteristics. We find that the columnar queries perform as well or better than the implementations given in previous studies.

Gray, L.↗
DOE OSTI2021

leapR: An R Package for Multiomic Pathway Analysis

A generalized goal of many high-throughput data studies is to identify functional mecha-nisms that underlie observed biological phenomena, whether disease outcomes or metabolic out-put. Increasingly, studies that rely on multiple sources of high-throughput data (genomic, tran-scriptomic, proteomic, metabolomic) are faced with a challenge of utilizing the data in a way that maximizes utility. However, methods for integration of multiple forms of molecular data into a biolog-ically coherent frameworks are needed. Furthermore, we have developed a framework to assess biological pathway activity that relates to phenotypic outcome using multi-source data. Availability and implementation: The leapR package with user manual and example workflow is available for download from GitHub (https://github.com/biodataganache/leapR).

59 BASIC BIOLOGICAL SCIENCES↗