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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Adsorbate-Induced Adatom Formation on Lithium, Iron, Cobalt, Ruthenium, and Rhenium Surfaces

Recent experimental and theoretical studies have demonstrated the reaction-driven metal–metal bond breaking in metal catalytic surfaces even under relatively mild conditions. Here, we construct a density functional theory (DFT) database for the adsorbate-induced adatom formation energy on the close-packed facets of three hexagonal close-packed metals (Co, Ru, and Re) and two body-centered cubic metals (Li and Fe), where the source of the ejected metal atom is either a step edge or a close-packed surface. For Co and Ru, we also considered their metastable face-centered cubic structures. We studied 18 different adsorbates relevant to catalytic processes and predicted noticeably easier adatom formation on Li and Fe compared to the other three metals. The NH 3 - and CO-induced adatom formation on Fe(110) is possible at room temperature, a result relevant to NH 3 synthesis and Fischer-Tropsch synthesis, respectively. There also exist other systems with favorable adsorbate effects for adatom formation relevant to catalytic processes at elevated temperatures (500–700 K). Our results offer insight into the reaction-driven formation of metal clusters, which could play the role of active sites in reactions catalyzed by Li, Fe, Co, Ru, and Re catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Predicted structural proteome of Sphagnum divinum and proteome-scale annotation

Sphagnum-dominated peatlands store a substantial amount of terrestrial carbon. The genus is undersampled and under-studied. No experimental crystal structure from any Sphagnum species exists in the Protein Data Bank and fewer than 200 Sphagnum-related genes have structural models available in the AlphaFold Protein Structure Database. Tools and resources are needed to help bridge these gaps, and to enable the analysis of other structural proteomes now made possible by accurate structure prediction. We present the predicted structural proteome (25,134 primary transcripts) of Sphagnum divinum computed using AlphaFold, structural alignment results of all high-confidence models against an annotated nonredundant crystallographic database of over 90,000 structures, a structure-based classification of putative Enzyme Commission (EC) numbers across this proteome, and the computational method to perform this proteome-scale structure-based annotation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Scalable Knowledge Graph Analytics at 136 Petaflop/s

We are motivated by newly proposed methods for data mining large-scale corpora of scholarly publications, such as the full biomedical literature, which may consist of tens of millions of papers spanning decades of research. In this setting, analysts seek to discover how concepts relate to one another. They construct graph representations from annotated text databases and then formulate the relationship-mining problem as one of computing all-pairs shortest paths (APSP), which becomes a significant bottleneck. In this context, we present a new high-performance algorithm and implementation of the Floyd-Warshall algorithm for distributed-memory parallel computers accelerated by GPUs, which we call DSNAPSHOT (Distributed Accelerated Semiring All-Pairs Shortest Path). For our largest experiments, we ran DSNAPSHOT on a connected input graph with millions of vertices using 4, 096nodes (24,576GPUs) of the Oak Ridge National Laboratory's Summit supercomputer system. We find DSNAPSHOT achieves a sustained performance of 136×1015 floating-point operations per second (136petaflop/s) at a parallel efficiency of 90% under weak scaling and, in absolute speed, 70% of the best possible performance given our computation (in the single-precision tropical semiring or “min-plus” algebra). Looking forward, we believe this novel capability will enable the mining of scholarly knowledge corpora when embedded and integrated into artificial intelligence-driven natural language processing workflows at scale.

Kannan, Ramakrishnan {ramki}↗

DOE OSTI2026

Working Fluid Characterization and Performance Assessment of Subcritical Organic Rankine Cycles Based on the Lee–Kesler Approach for Energy Recovery

Here, a generalized model using the Lee–Kesler approach based on the corresponding states principle is developed to assess the performance of subcritical Organic Rankine Cycles operating with different working fluids. Each fluid is characterized by five parameters: the acentric factor, critical temperature, critical pressure, molar mass, and the ideal-gas ratio of specific heats at the critical temperature. The model was developed using the compressibility factor modified version of the Benedict–Webb–Rubin equation proposed by Lee and Kesler and the enthalpy and entropy functions to calculate thermodynamic state properties. The model was validated by comparing the results calculated with the model and working fluid thermodynamic properties obtained with the CoolProp database. This comparison was conducted for 91 working fluids, obtaining a relative error below 5% for 88 out of the 91 fluids (∼97%). A generalized parametric study was conducted to determine the influence of the pinch point and each fluid parameter on the performance of Organic Rankine Cycle (ORC) systems. It was found that efficiency increases with critical temperature, ideal-gas ratio of specific heats at the critical temperature, and acentric factor, reaching up to 13%. The developed model enables the evaluation of ORC system performance for existing working fluids. It also allows the formulation and evaluation of new fluids to enhance the performance of the ORC while retrieving energy from any kind of source; and likewise, the methodology can be applied to other power generation cycles.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2013

The Pacific Ocean Virome (POV): A Marine Viral Metagenomic Dataset and Associated Protein Clusters for Quantitative Viral Ecology

Bacteria and their viruses (phage) are fundamental drivers of many ecosystem processes including global biogeochemistry and horizontal gene transfer. While databases and resources for studying function in uncultured bacterial communities are relatively advanced, many fewer exist for their viral counterparts. The issue is largely technical in that the majority (often 90%) of viral sequences are functionally ‘unknown’ making viruses a virtually untapped resource of functional and physiological information. Here, we provide a community resource that organizes this unknown sequence space into 27 K high confidence protein clusters using 32 viral metagenomes from four biogeographic regions in the Pacific Ocean that vary by season, depth, and proximity to land, and include some of the first deep pelagic ocean viral metagenomes. These protein clusters more than double currently available viral protein clusters, including those from environmental datasets. Further, a protein cluster guided analysis of functional diversity revealed that richness decreased (i) from deep to surface waters, (ii) from winter to summer, (iii) and with distance from shore in surface waters only. These data provide a framework from which to draw on for future metadata-enabled functional inquiries of the vast viral unknown.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Energy Savings of Low-E Storm Windows and Panels across US Climate Zones

This report builds off of previous modeling work related to low-e storm windows used to create a "Database of U.S. Climate-Based Analysis for Low-E Storm Windows." This work updates similar studies using new fuel costs and examining the separate contributions of reduced air leakage and reduced coefficients of overall heat transfer and solar heat gain. In this report we examine the energy savings and cost effectiveness of low-E storm windows in residential homes across a broad range of U.S. climates, excluding the impact from infiltration reductions, which tend to vary using the National Energy Audit Tool (NEAT) and RESFEN model calculations. This report includes a summary of the results, NEAT and RESFEN background, methodology, and input assumptions, and an appendix with detailed results and assumptions by climate zone.

energy-efficiency↗

DOE OSTI2019

The Plant Ontology Facilitates Comparisons of Plant Development Stages Across Species

The Plant Ontology (PO) is a community resource consisting of standardized terms, definitions, and logical relations describing plant structures and development stages, augmented by a large database of annotations from genomic and phenomic studies. This paper describes the structure of the ontology and the design principles we used in constructing PO terms for plant development stages. It also provides details of the methodology and rationale behind our revision and expansion of the PO to cover development stages for all plants, particularly the land plants (bryophytes through angiosperms). As a case study to illustrate the general approach, we examine variation in gene expression across embryo development stages in Arabidopsis and maize, demonstrating how the PO can be used to compare patterns of expression across stages and in developmentally different species. Although many genes appear to be active throughout embryo development, we identified a small set of uniquely expressed genes for each stage of embryo development and also between the two species. Evaluating the different sets of genes expressed during embryo development in Arabidopsis or maize may inform future studies of the divergent developmental pathways observed in monocotyledonous versus dicotyledonous species. The PO and its annotation database (http://www.planteome.org) make plant data for any species more discoverable and accessible through common formats, thus providing support for applications in plant pathology, image analysis, and comparative development and evolution.

Plant Sciences↗

NASA NTRS1996

An Analysis of NASA Technology Transfer

A review of previous technology transfer metrics, recommendations, and measurements is presented within the paper. A quantitative and qualitative analysis of NASA's technology transfer efforts is performed. As a relative indicator, NASA's intellectual property performance is benchmarked against a database of over 100 universities. Successful technology transfer (commercial sales, production savings, etc.) cases were tracked backwards through their history to identify the key critical elements that lead to success. Results of this research indicate that although NASA's performance is not measured well by quantitative values (intellectual property stream data), it has a net positive impact on the private sector economy. Policy recommendations are made regarding technology transfer within the context of the documented technology transfer policies since the framing of the Constitution. In the second thrust of this study, researchers at NASA Langley Research Center were surveyed to determine their awareness of, attitude toward, and perception about technology transfer. Results indicate that although researchers believe technology transfer to be a mission of the Agency, they should not be held accountable or responsible for its performance. In addition, the researchers are not well educated about the mechanisms to perform, or policies regarding, technology transfer.

Bush, Lance B.↗

NASA NTRS1997

NASA Aerospace Flight Battery Systems Program Update

The objectives of NASA's Aerospace Flight Battery Systems Program is to: develop, maintain and provide tools for the validation and assessment of aerospace battery technologies; accelerate the readiness of technology advances and provide infusion paths for emerging technologies; provide NASA projects with the required database and validation guidelines for technology selection of hardware and processes relating to aerospace batteries; disseminate validation and assessment tools, quality assurance, reliability, and availability information to the NASA and aerospace battery communities; and ensure that safe, reliable batteries are available for NASA's future missions.

Manzo, Michelle↗

NASA NTRS2007

Process Improvement in a Radically Changing Organization

This presentation describes how the NASA Glenn Research Center planned and implemented a process improvement effort in response to a radically changing environment. As a result of a presidential decision to redefine the Agency's mission, many ongoing projects were canceled and future workload would be awarded based on relevance to the Exploration Initiative. NASA imposed a new Procedural Requirements standard on all future software development, and the Center needed to redesign its processes from CMM Level 2 objectives to meet the new standard and position itself for CMMI. The intended audience for this presentation is systems/software developers and managers in a large, research-oriented organization that may need to respond to imposed standards while also pursuing CMMI Maturity Level goals. A set of internally developed tools will be presented, including an overall Process Improvement Action Item database, a formal inspection/peer review tool, metrics collection spreadsheet, and other related technologies. The Center also found a need to charter Technical Working Groups (TWGs) to address particular Process Areas. In addition, a Marketing TWG was needed to communicate the process changes to the development community, including an innovative web site portal.

Varga, Denise M.↗

NASA NTRS2009

Spreadsheets for Analyzing and Optimizing Space Missions

XCALIBR (XML Capability Analysis LIBRary) is a set of Extensible Markup Language (XML) database and spreadsheet- based analysis software tools designed to assist in technology-return-on-investment analysis and optimization of technology portfolios pertaining to outer-space missions. XCALIBR is also being examined for use in planning, tracking, and documentation of projects. An XCALIBR database contains information on mission requirements and technological capabilities, which are related by use of an XML taxonomy. XCALIBR incorporates a standardized interface for exporting data and analysis templates to an Excel spreadsheet. Unique features of XCALIBR include the following: It is inherently hierarchical by virtue of its XML basis. The XML taxonomy codifies a comprehensive data structure and data dictionary that includes performance metrics for spacecraft, sensors, and spacecraft systems other than sensors. The taxonomy contains >700 nodes representing all levels, from system through subsystem to individual parts. All entries are searchable and machine readable. There is an intuitive Web-based user interface. The software automatically matches technologies to mission requirements. The software automatically generates, and makes the required entries in, an Excel return-on-investment analysis software tool. The results of an analysis are presented in both tabular and graphical displays.

Some, Raphael R.↗

NASA NTRS2021

Evaluating the success of treatments that slow spread of an invasive insect pest

BACKGROUND Treatments for the suppression and eradication of insect populations undergo substantial testing to ascertain their efficacy and safety, but the generally limited spatial and temporal scope of such studies limit knowledge of how contextual factors encountered in operational contexts shape the relative success of pest management treatments. These contextual factors potentially include ecological characteristics of the treated area, or the timing of treatments relative to pest phenology and weather events. We used an extensive database on over 1000 treatments of nascent populations of Lymantria dispar (L.) (gypsy moth) to examine how place-based and time-varying conditions shape the success of management treatments. RESULTS We found treatment success to vary across states and years, and to be highest in small treatment blocks that are isolated from other populations. In addition, treatment success tended to be lower in treatment blocks with open forest canopies, possibly owing to challenges of effectively distributing treatments in these areas. CONCLUSIONS Our findings emphasize the importance of monitoring for early detection of nascent gypsy moth colonies in order to successfully slow the spread of the invasion. Additionally, operations research should address best practices for effectively treating with patchy and open forest canopies. © 2021 Society of Chemical Industry.

Jonathan A Walter↗

DOE OSTI2012

Uranium Enrichment Standards of the Y-12 Nuclear Detection and Sensor Testing Center

The Y-12 National Security Complex has recently fabricated and characterized a new series of metallic uranium standards for use in the Nuclear Detection and Sensor Testing Center (NDSTC). Ten uranium metal disks with enrichments varying from 0.2 to 93.2% {sup 235}U were designed to provide researchers access to a wide variety of measurement scenarios in a single testing venue. Special care was taken in the selection of the enrichments in order to closely bracket the definitions of reactor fuel at 4% {sup 235}U and that of highly enriched uranium (HEU) at 20% {sup 235}U. Each standard is well characterized using analytical chemistry as well as a series of gamma-ray spectrometry measurements. Gamma-ray spectra of these standards are being archived in a reference library for use by customers of the NDSTC. A software database tool has been created that allows for easier access and comparison of various spectra. Information provided through the database includes: raw count data (including background spectra), regions of interest (ROIs), and full width half maximum calculations. Input is being sought from the user community on future needs including enhancements to the spectral database and additional Uranium standards, shielding configurations and detector types. A related presentation are planned for the INMM 53rd Annual Meeting (Hull, et al.), which describe new uranium chemical compound standards and testing opportunities at Y-12 Nuclear Detection and Sensor Testing Center (NDSTC).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

IAEA Domestic Inspections in the US

The Voluntary Offer Agreement between the United States and the IAEA for the implementation of IAEA safeguards in the United States, INFCIRC/288, entered into force in 1980. Under this Agreement, the United States provides to the IAEA an Eligible Facilities List, which lists facilities eligible for IAEA inspection and verification of compliance through either a reporting-only process or for full-scope safeguards (to include inspections). Approximately 300 facilities are currently listed on the Eligible Facilities List. Since 1981, the IAEA has conducted over 700 inspections on ~20 of these facilities. Currently, four NRC-licensed facilities have been selected under the Initial (Reporting) Protocol, and one DOE facility, KAMS at the SRS, has been selected for full-scope safeguards. These IAEA inspections are documented in the ID/288 database managed by staff at ORNL and the Y-12 National Security Complex for the NNSA Office of Nonproliferation and Arms Control. This database also maintains records of US designated inspectors, the status of indices checks, and inspection schedules. The database was most recently updated in FY 2014 to include information related to the IAEA visit to URENCO-USA in New Mexico and will be upgraded again via proposal in FY 2017 to include the Small Quantities Protocol (SQP) inspections in the US Caribbean territories, associated with INFCIRC/366. During the FY 2017 upgrade, the system will also be overhauled to allow for quicker updates and to improve performance using a modern software package.

White-Horton, Jessica↗

DOE OSTI2022

Development of a Data Platform for High-Temperature Gas-cooled Reactor (HTGR) Nuclear Energy University Program (NEUP) Thermal-Fluid Experiments

Since the U.S. Department of Energy (DOE)’s Office of Nuclear Energy (NE) initiated the Nuclear Energy University Program (NEUP) in 2009, a total of 30 NEUP projects focused on High-Temperature Gas-cooled Reactor (HTGR) thermal-fluid experiments were funded up to fiscal year (FY) 2021. This represents a total DOE investment of approximately $23M over the 12-year period, covering thermal fluid phenomena important to both pebble bed and prismatic HTGR designs. The NEUP projects have produced a large amount of high-quality experimental and computational data that were published in final project reports, journal articles, dissertations, and conference proceedings, but in most cases the actual data sets and supporting information such as facility and instrumentation descriptions were not publicly disseminated to the HTGR community. To the authors’ best knowledge, a data platform that organizes and summarizes these NEUP-funded projects for HTGR research does not currently exist. To improve access to this HTGR validation data and optimize the return on the significant investment made by DOE, the Advanced Reactor Technologies (ART) Gas-Cooled Reactor (GCR) program started a survey of completed and ongoing HTGR NEUP projects with the aim of developing a public-access data platform that can be used to retrieve computational fluid dynamics (CFD) and system code validation data and guide future NEUP investments. This paper summarizes the status of the current ART-GCR database, provides an overview of the NEUP-funded HTGR-related research projects from FY2009 to FY2021 and identify validation knowledge gaps still existing in HTGR thermal-fluid research.

42 ENGINEERING↗

NASA NTRS2013

Mars Science Laboratory Frame Manager for Centralized Frame Tree Database and Target Pointing

The FM (Frame Manager) flight software module is responsible for maintaining the frame tree database containing coordinate transforms between frames. The frame tree is a proper tree structure of directed links, consisting of surface and rover subtrees. Actual frame transforms are updated by their owner. FM updates site and saved frames for the surface tree. As the rover drives to a new area, a new site frame with an incremented site index can be created. Several clients including ARM and RSM (Remote Sensing Mast) update their related rover frames that they own. Through the onboard centralized FM frame tree database, client modules can query transforms between any two frames. Important applications include target image pointing for RSM-mounted cameras and frame-referenced arm moves. The use of frame tree eliminates cumbersome, error-prone calculations of coordinate entries for commands and thus simplifies flight operations significantly.

quaternion↗

NASA NTRSDate not supplied

TPSAS-NF1676L-35283-DND

In this talk, we present a long-term burned area database that has been developed using Advanced Very High Resolution Radiometer (AVHRR) Global Area Coverage (GAC) data from 1979-2000. Burned area has been verified using Total Ozone Mapping Spectrometer data and validated using available Landsat imagery (160 scenes thus far representing 5.6 Mha of burned area, 219 fire events, and 11% of the total burned area in the AVHRR database). Visually the burned scar data compare well. Validation is in ongoing, though initial analyses show an intersection of 42% with commission and omission errors of 31% and 25%, respectively. Most commission and omission errors are related to spatial inconsistencies using imagery with significantly different spatial resolutions. Of the fire events missed by AVHRR (omissions), 86% are related to fires <10,000 ha (6 GAC pixels) and 44% are related to fires <3,000ha (2 GAC pixels). Total burned area compares well, with the AVHRR database under-representing burned area by 10% compared to the Landsat data analyzed. Correlation in burned scar area between the AVHRR and Landsat data is 0.98 for all fires and 0.68 for fires that are < 0.1 Mha.

Amber Soja↗

NASA NTRS2011

An Analysis of Database Replication Technologies with Regard to Deep Space Network Application Requirements

The Deep Space Network (DSN) has three communication facilities which handle telemetry, commands, and other data relating to spacecraft missions. The network requires these three sites to share data with each other and with the Jet Propulsion Laboratory for processing and distribution. Many database management systems have replication capabilities built in, which means that data updates made at one location will be automatically propagated to other locations. This project examines multiple replication solutions, looking for stability, automation, flexibility, performance, and cost. After comparing these features, Oracle Streams is chosen for closer analysis. Two Streams environments are configured - one with a Master/Slave architecture, in which a single server is the source for all data updates, and the second with a Multi-Master architecture, in which updates originating from any of the servers will be propagated to all of the others. These environments are tested for data type support, conflict resolution, performance, changes to the data structure, and behavior during and after network or server outages. Through this experimentation, it is determined which requirements of the DSN can be met by Oracle Streams and which cannot.

Oracle Database File System↗