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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 OSTI2019

Robocrystallographer: automated crystal structure text descriptions and analysis

Our ability to describe crystal structure features is of crucial importance when attempting to understand structure–property relationships in the solid state. Here, the authors introduce robocrystallographer, an open-source toolkit for analyzing crystal structures. This package combines new and existing open-source analysis tools to provide structural information, including the local coordination and polyhedral type, polyhedral connectivity, octahedral tilt angles, component-dimensionality, and molecule-within-crystal and fuzzy prototype identification. Using this information, robocrystallographer can generate text-based descriptions of crystal structures that resemble descriptions written by human crystallographers. The authors use robocrystallographer to investigate the dimensionalities of all compounds in the Materials Project database and highlight its potential in machine learning studies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Collimated Beams for Cement Evaluation [Slides]

This presentation discusses how there are no commercial acoustic sources that provide a collimated beam over a frequency range of 10–250 kHz in a small package that works in different media. A recently improved acoustic source – ACCObeam, however, is much more powerful than its predecessor (which was based on nonlinear acoustics). This presentation also demonstrated imaging capabilities of the system, in both open and cased-borehole, for different induced defects (groove, detachment, fluid-filled void pocket, casing). Future R&D includes refining and enhancing the capabilities of the 3D imaging system for more realistic environments, extending investigation range beyond the wellbore casing, and identify new applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Amanzi–ATS: Modeling Environmental Systems across Scales [Brief]

Department of Energy national labs (Los Alamos, Oak Ridge, Lawrence Berkeley, and Pacific Northwest) designed Amanzi-ATS to model complex environmental systems across multiple scales. The open-source software includes the most complete suite of surface/subsurface processes, allowing users to select physical processes and their coupling interactions without rewriting software. Amanzi–ATS has been used to analyze pristine local watersheds, wildfire impact on watersheds, subsurface contaminant transport at legacy waste sites, the effect of a warming climate on the Arctic tundra, and groundwater in fractured porous media. Department of Energy national labs, U.S. Geological Survey, academia, and industry have applied the software.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRSDate not supplied

INCREASING THE TRANSPARENCY AND REPRODUCIBILITY OF SPACE RADIATION SCIENCE: THE RADIATION BIOLOGY ONTOLOGY

Among the primary objectives of the Open/Open-Source Science paradigm are making scientific investigation data transparent and results reproducible [1], objectives shared by the FAIR principles [2]. To accomplish this, the conceptual framework that includes all the investigation objects needs to be accurately captured and communicated to all data consumers. A large part of this requires using metadata standards to annotate data collected. These standards should be readily accessible, informed by scientific community consensus and sufficiently specific to encompass all of the important aspects of the investigation. Starting in 2020 we have been co-leading an open consortium to develop a new metadata standard, the Radiation Biology Ontology (RBO), through the Open Biological and Biomedical Ontologies (OBO) Foundry [3]. We began by transforming many of the terms from the National Council on Radiation Protection and Measurement into concepts that can be formally related to existing OBO Foundry classes or attributes. We then identified and imported into the RBO existing OBO Foundry classes that have obvious relevance for radiation biomedicine (for example, concepts from the Environment Ontology that describe radiative processes, and concepts from the Gene Ontology dealing with molecular and cellular responses to radiation). Finally, we scrutinized datasets from investigations of radiation effects held in NASA GeneLab and LSDA repositories and added additional classes, instances, and attributes into the RBO that should be used to annotate these data. We developed the RBO using the open-source tools of GitHub and publish the RBO periodically through the NIH/NCBI BioPortal website, so systems worldwide can leverage the knowledge it contains [4]. This initial phase of concept modeling has yielded an RBO that at present has more than 300 declared concepts, with more than 3500 additional concepts imported from other OBO Foundry ontologies. While this first phase has focused on concepts for annotating samples, environments, exposures, and measurements, the next phase will center on supporting annotation of results and findings, such as concept models of molecular, cellular and tissue effects. The value of the RBO will be determined in part by our ability to engage the community in its development, and we have established a Radiobiology Informatics Consortium with unrestricted membership as the owner of the RBO in order to encourage investigators, system owners and other to join in this effort. Anyone can report issues or request new concept modeling or other features directly on GitHub. By using the BioPortal application programming interface, systems can pose dynamic queries to the latest version of the RBO for information on individual classes or entire hierarchies; this design eliminates the need for systems to be updated in order to use newer versions of the RBO. We hope to contribute to the advancement of open radiobiological science through the continued, open development of the RBO, that will provide more precise, machine-interpretable descriptions of investigations, as well as support data meta-analysis through machine learning or other artificial intelligence methods. REFERENCES [1] Open science in space. Nature Medicine, 2021. 27(9): p. 1485-1485. [2] Wilkinson, M.D., et al., The FAIR Guiding Principles for scientific data management and stewardship. Sci Data, 2016. 3: p. 160018. [3] Smith, B., et al., The OBO Foundry: coordinated evolution of ontologies to support biomedical data integration. Nat Biotechnol, 2007. 25(11): p. 1251-5. [4] Whetzel, P.L., et al., BioPortal: enhanced functionality via new Web services from the National Center for Biomedical Ontology to access and use ontologies in software applications. Nucleic Acids Res, 2011. 39(Web Server issue): p. W541-5.

informatics↗
DOE OSTI2024

Tools for Water Ingress Testing

The Safety Storage and Engineering Team, as part of the Production Support Services division (PSS-2), is tasked with ensuring the safety of containers used for handling and storage of nuclear materials. As part of this work, water ingress tests are conducted to evaluate the water-tightness of containers intended for in-glovebox use. In collaboration, the statistics group of the Computer and Computational Sciences Division (CCS-6) provided support in developing a statistically defensible approach for determining appropriate sample sizes for water ingress testing. Water ingress testing involves multiple measurements on multiple containers. Our approach uses a simple random effects model to analyze a pilot data set, implementing prediction limits to evaluate the efficacy of collecting additional data. Although this study capitalizes on available data, our approach can be used with estimates of the ratio of between and within variability and average values, often available from past testing or expert knowledge. An interactive Shiny tool was developed as a final user-friendly product for future testing. The Shiny interface is an open-source package providing a framework for building web applications. Raw data exploration and prediction interval-based sample size assessments can quickly be conducted by the engineering team without needing to interact with the underlying code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Correction to: The Importance of Viscous and Interfacial Forces in the Hydrodynamics of the Top-Submerged-Lance Furnace

The article The Importance of Viscous and Interfacial Forces in the Hydrodynamics of the Top-Submerged-Lance Furnace, written by Obiso et al. was originally published electronically on the publisher’s internet portal on July 3, 2019 without open access. With the author(s)’ decision to opt for Open Choice the copyright of the article changed on October 3, 2019 to © The Author(s) 2019 and the article is forthwith distributed under a Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0/), which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Gamma-ray Astronomy and GLAST

The high energy gamma-ray (30 MeV to 100 GeV) sky has been relatively poorly studied. Most of our current knowledge comes from observations made by the Energetic Gamma Ray Experiment Telescope (EGRET) detector on the Compton Gamma Ray Observatory (CGRO), which revealed that the GeV gamma-ray sky is rich and vibrant. Studies of astrophysical objects at GeV energies are interesting for several reasons: The high energy gamma-rays are often produced by a different physical process than the better studied X-ray and optical emission, thus providing a unique information for understanding these sources. Production of such high-energy photons requires that charged particles are accelerated to equally high energies, or much greater. Thus gamma-ray astronomy is the study of extreme environments, with natural and fundamental connections to cosmic-ray and neutrino astrophysics. The launch of GLAST in 2008 will herald a watershed in our understanding of the high energy gamma-ray sky, providing dramatic improvements in sensitivity, angular resolution and energy range. GLAST will open a new avenue to study our Universe as well as to answer scientific questions EGRET observations have raised. In this talk, I will describe the GLAST instruments and capabilities and highlight some of the science we expect to address.

McEnery, Julie↗
DOE OSTI2018

Role of scan strategies on thermal gradient and solidification rate in electron beam powder bed fusion

Local microstructure control in electron beam powder bed fusion (EB-PBF) is of great interest to the additive manufacturing community to realize complex part geometry with targeted performance. The local microstructure control relies on having a detailed understanding of local melt pool physics (e.g., 3-D melt pool shape as well as spatial and temporal variations of thermal gradient (G) and solidification rate (R)). In this research, a new scan strategy referred to as ghost beam is numerically evaluated as a candidate to achieve the targeted G and R of IN718 alloy. The boundary conditions for simulations, including the speed (490 mm/s) and spatial locations of the beam within a given layer, are obtained by using series of snapshot images, recorded at 12,000 frames per second, using a high-speed camera. The heat transfer simulations were performed using TRUCHAS an open-source software deployed within a high-performance computational infrastructure. The simulation results showed that reheating at short beam on-time and time delay decreases both G and R. Local variation of R at the center of the melt pool trailing edge showed periodic temporal fluctuations. Finally, the ghost beam scan strategy was compared to other existing raster and spot scan strategies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Recovering waste plastics using shape-selective nano-scale reactors as catalysts

We report that waste plastic composed of low-density polyethylene can be converted into a potential new fuel source. This research describes a new nano-scale catalyst with well-defined and uniform surface openings. This material, called Al-SBA-15, is shape-selective, so it uses only one step to generate a gasoline-type product that requires less additional processing compared to that produced by previous catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Modeling the contributions to acoustic nonlinearity from complex dislocation networks using 3D dislocation dynamics

Nonlinear ultrasonic parameters are highly sensitive to microstructural features that affect macroscale material behavior, providing a nondestructive means to characterize their evolution. Although dislocations are known to be a strong source of acoustic nonlinearity, establishing quantitative links between the acoustic nonlinearity parameter (β), measured via Second Harmonic Generation, and dislocation morphology—such as dislocation length and density—remains an open challenge. This work advances the numerical modeling of dislocation–β relationships using 3D dislocation dynamics (DD) simulations in two approaches: a “static” method computing strain and stress fields from dislocation configurations in the absence of external loading, and a “quasi-static” method to estimate β from the curvature of dislocation lines under applied load. First, the static method is combined with finite element analysis to investigate a recent assertion that heterogeneous initial strain fields can induce higher harmonic generation in a linear elastic medium; the present results do not corroborate this outcome. Then, the quasi-static method is applied to multiple-dislocation scenarios through parametric studies, revealing behaviors not predicted by analytical models, such as the competing interactions of edge and screw dislocations and the significant influence of applied stress on β. Finally, the simulations are used to model SHG experimental results and validate the hypothesis that β can decrease during plastic deformation, despite increasing dislocation density. As the DD code used here is open-source, it provides a practical platform for future investigation into microstructure–β relationships important to the interpretation of SHG results.

Materials science↗
DOE OSTI2025

Quantitative approaches for multiscale structural analysis with atomic resolution electron microscopy

Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions. In addition to advanced instrumentation, the effectiveness of the technique depends on computational image analysis to extract meaningful features from complex datasets recorded in experiments, which can be complicated by the presence of noise and artifacts, small or overlapping features, and the need to scale analysis over large representative areas. Here, we present image analysis approaches which synergize real and reciprocal space information to efficiently and reliably obtain meaningful structural information with picometer scale precision across hundreds of nanometers of material from atomic-resolution electron microscope images. Damping superstructure peaks in reciprocal space allows symmetry-breaking structural distortions to be disentangled from other sources of inhomogeneity and measured with high precision. Real-space fitting of the wavelike signals resulting from Fourier filtering enables absolute quantification of lattice parameter variations and strain, as well as the uncertainty associated with these measurements. Implementations of these algorithms are made available as an open source python package.

36 MATERIALS SCIENCE↗
DOE OSTI2021

COVID-19: Spatiotemporal social data analytics and machine learning for pandemic exploration and forecasting

This task focused on developing a preliminary approach to use machine learning (ML) to explore the relationship between county-level societal variables and COVID-19 parameters, including COVID-19 cases rates and counts and COVID-19 death rates and counts. The objective was to develop and test a prototype approach for linking COVID-19 and county-level data. The task focused on enhancing and applying existing LANL ML techniques to COVID-19. Our novel ML methods have been a subject of a recently approved U.S. patent. The codes based on these methods are already open-source released. Our ML tools (NMFk/NTFk) are applied to extract hidden features (signals, waves) in the analyzed datasets and automatically identify their optimal number. The features are extracted by identifying counties that have similarities between the county-level societal variables and the COVID-19 parameters. These demonstration analyses will facilitate the ongoing pandemic simulations and predictions performed by Los Alamos other institutions, as well as lay the groundwork for future work.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Life-Cycle Assessment Integration into Scalable Open-Source Numerical Models (LiAISON) for Prospective Impact Analysis of Novel Technologies

Decarbonizing the industrial sector is a significant challenge in achieving a net-zero greenhouse gas (GHG) emissions economy by 2050 and the Paris Agreement, i.e., a global climate change mitigation target of achieving a maximum average temperature change potential of 1.5 Degrees Celsius or less by 2100 with respect to pre-industrial levels. In the United States (US), the industrial sector accounts for 23% of total GHG emissions and is home to a number of hard-to-electrify activities. The chemicals subsector has the single largest subsector emissions profile after direct emissions from fossil fuel combustion and leakage from fossil fuel distribution systems. Within the chemicals subsector, many processes depend on hydrogen or ammonia precursors. Decarbonizing these two commodities would contribute significantly to decarbonizing the industrial sector as hydrogen could also be used for low carbon steel production (e.g., hydrogen-based direct reduction of iron) and other industrial applications. Emerging technologies require the application of prospective life cycle assessment (LCA), which can account for technology (foreground) scaling and process improvements via learning-by-doing, among others. In many cases, the future system context (background) in which the technologies are assumed to operate in is equally relevant. Background scenarios generated by integrated assessment models (IAM) can coherently incorporate potential future dynamics of the energy-climate-human-land system. Further, IAM scenarios are harmonized across socioeconomic and climate change mitigation pathways, which facilitates the comparability of prospective LCAs using different IAMs. We introduce an open source prospective LCA framework, the Life-cycle Assessment Integration into Scalable Open-source Numerical models (LiAISON), to analyze the non-linear relationships between technology foreground and the future energy system background across a series of midpoint and resource use metrics. The integration of LCA and IAM data is achieved using prospective environmental Impact assessment (PREMISE). We showcase it by assessing two Power-to-Hydrogen (PtH2) processes, namely Solid Oxide Electrolysis (SOE) and Polymer Electrolyte Membrane Electrolysis (PEME). We compare the technologies to a baseline of hydrogen production via natural gas-based Steam Methane Reforming (SMR) in a US context of multiple energy system and climate change mitigation futures. Besides providing an analysis that specifies the LCA results ranges with temporal and geospatial explicitness across the two technologies, metrics, and impact assessment methods, this research also aims to establish a base framework that can be expanded to use other IAM generated scenarios and US open-source life cycle inventory (LCI) databases. We find that the temporal environmental performance of either technology or their difference to SMR is directly influenced by the underlying background dynamics. Additionally we compare our results by linking two other prospective models with LiAISON - GCAM (Global Change Assessment Model) and ReEDS (Regional Energy Deployment System) to analyze the effect of changing background scenarios using varying predictions in life cycle analysis.

decarbonizing↗
NASA NTRS2016

Virtual Collections: An Earth Science Data Curation Service

The role of Earth science data centers has traditionally been to maintain central archives that serve openly available Earth observation data. However, in order to ensure data are as useful as possible to a diverse user community, Earth science data centers must move beyond simply serving as an archive to offering innovative data services to user communities. A virtual collection, the end product of a curation activity that searches, selects, and synthesizes diffuse data and information resources around a specific topic or event, is a data curation service that improves the discoverability, accessibility, and usability of Earth science data and also supports the needs of unanticipated users. Virtual collections minimize the amount of the time and effort needed to begin research by maximizing certainty of reward and by providing a trustworthy source of data for unanticipated users. This presentation will define a virtual collection in the context of an Earth science data center and will highlight a virtual collection case study created at the Global Hydrology Resource Center data center.

Data↗
NASA NTRS2022

Europa Clipper Payload Verification and Validation: Avionics-Instrument Interface Test Campaign

NASA's Europa Clipper mission will investigate Jupiter's icy moon Europa using a payload suite consisting of nine instruments to address a range of scientific objectives concerning Europa's habitability. As the project proceeds past its Critical Design Review, confidence is being built in the system's ability to achieve mission objectives through the implementation of a rigorous payload verification and validation (V&V) program. As part of this payload V&V program, instrument box-level testing was performed by the payload team to verify select instrument-avionics interface requirements. This testing was performed at JPL using the avionics testbed's Bulk Data Storage Emulator (BDSEM) with visiting instrument Test Models. This paper summarizes the Data Link test campaign involving roughly four days of functional testing per instrument, including planning, testing methods, types of issues found, and the requirement closure process. Detail is also provided on the development, deployment, and validation of a standardized analysis tool used in data reviews. This testing verified requirements related to commanding rates, loss of link, packet format, clock counters, loopback test capability, and SpaceWire jitter and skew margins. Additional risk reduction testing of basic commanding, counter behavior, science data collection and transfer, and interface swapping was also performed. Because the BDSEM venue was not originally designed to be a run for record venue, the process of characterizing venue fidelity and establishing suitability for requirement closure using data collected in this venue will also be addressed.In order to close requirements, an extensible tool was developed to post-process instrument command and telemetry data from their original binary to a human-readable format and give visibility to errors detected within the data, such as packets with Cyclic Redundancy Check errors. This tool, called payload-packet-parser, is a Python 3.9 command line tool built using a variety of open-source Python libraries. Payload-packet-parser was designed to support parsing command and telemetry packets for all Europa Clipper instruments and additional analysis tools were developed for verification of specific information interface requirements. This test campaign, including post-processing using a single parsing and verification toolset, allowed for early interface testing, alleviating testing burdens on instrument teams and buying down risk on the instrument-avionics interface by finding hardware and software issues and idiosyncrasies prior to integration with system test venues. Over twenty issues were discovered across the payload, resulting in software updates and instrument rework well in advance of any system impacts. This paper concludes with an assessment of benefits and costs of this type of testing and lessons learned.

Montanez, Leticia↗
DOE OSTI2021

Prototype Data Acquisition and Slow Control Systems for the Mu2e Experiment

The Mu2e experiment at the Fermilab Muon Campus will search for the coherent neutrinoless conversion of a muon into an electron in the field of an aluminum nucleus with a sensitivity improvement by a factor of 10 000 over existing limits. Such a charged lepton flavor-violating reaction probes new physics at a scale unavailable with direct searches at either present or planned high-energy colliders. The Mu2e Trigger and Data Acquisition (TDAQ) system exploits otsdaq as its online Data Acquisition System (DAQ) solution. Furthermore, developed at Fermilab, otsdaq integrates both the artdaq DAQ and the art analysis frameworks for event transfer, filtering, and processing. otsdaq is an online DAQ software suite with a focus on flexibility and scalability and provides a multi-user, web-based, interface accessible through a web browser. The read out controllers (ROCs) stream out zero-suppressed data continuously from the detector subsystems to the data transfer controllers (DTCs). The data stream is then read over the peripheral component interconnect express (PCIe) bus to a software filter algorithm that selects events which are combined with the data flux coming from a cosmic-ray veto (CRV) system. The detector control system (DCS) has been developed using the experimental physics and industrial control system (EPICS) open source platform for monitoring, controlling, alarming, and archiving. The DCS has been integrated into otsdaq. A prototype of the TDAQ system and the DCS has been built at Fermilab's Feynman Computing Center. In this article, we report on the progress of the integration of this prototype in the online otsdaq software.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Stochastic Models, Indices & Optimization Algorithms for Pricing & Hedging Reliability Risks in Modern Power Grids: Data Plan - Princeton

We collected and cleaned the synthetic grid data produced by NREL for the Texas and New York synthetic grids. We developed a high dimensional joint stochastic model for load at the zone level, and solar and wind power productions at the asset level, capturing the spatial and temporal dependencies between all the variables, and demonstrated how such a model could be fitted to historical data. We designed and implemented a simulation engine which can produce Monte Carlo scenarios for the hourly day-ahead values of load, and solar and wind power productions at the spatial and temporal resolutions of the historical data used to fit the model. Finally we developed an open-source Python package which can, from an input grid model, efficiently use forecasts and large numbers of Monte Carlo scenarios to provide unit commitment and economic dispatch for each of these scenarios. The high dimensional stochastic model and the subsequent Monte Carlo simulation engine were implemented in the package PGscen and the corresponding UC and ED optimization programs in the package Vatic.

14 SOLAR ENERGY↗
NASA NTRS2011

AutoBayes Program Synthesis System System Internals

This lecture combines the theoretical background of schema based program synthesis with the hands-on study of a powerful, open-source program synthesis system (Auto-Bayes). Schema-based program synthesis is a popular approach toward program synthesis. The lecture will provide an introduction into this topic and discuss how this technology can be used to generate customized algorithms. The synthesis of advanced numerical algorithms requires the availability of a powerful symbolic (algebra) system. Its task is to symbolically solve equations, simplify expressions, or to symbolically calculate derivatives (among others) such that the synthesized algorithms become as efficient as possible. We will discuss the use and importance of the symbolic system for synthesis. Any synthesis system is a large and complex piece of code. In this lecture, we will study Autobayes in detail. AutoBayes has been developed at NASA Ames and has been made open source. It takes a compact statistical specification and generates a customized data analysis algorithm (in C/C++) from it. AutoBayes is written in SWI Prolog and many concepts from rewriting, logic, functional, and symbolic programming. We will discuss the system architecture, the schema libary and the extensive support infra-structure. Practical hands-on experiments and exercises will enable the student to get insight into a realistic program synthesis system and provides knowledge to use, modify, and extend Autobayes.

Statistical Algorithms↗