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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 OSTI2014

THE NEW ONLINE METADATA EDITOR FOR GENERATING STRUCTURED METADATA

Nobody is better suited to “describe” data than the scientist who created it. This “description” about a data is called Metadata. In general terms, Metadata represents the who, what, when, where, why and how of the dataset [1]. eXtensible Markup Language (XML) is the preferred output format for metadata, as it makes it portable and, more importantly, suitable for system discoverability. The newly developed ORNL Metadata Editor (OME) is a Web-based tool that allows users to create and maintain XML files containing key information, or metadata, about the research. Metadata include information about the specific projects, parameters, time periods, and locations associated with the data. Such information helps put the research findings in context. In addition, the metadata produced using OME will allow other researchers to find these data via Metadata clearinghouses like Mercury [2][4]. OME is part of ORNL’s Mercury software fleet [2][3]. It was jointly developed to support projects funded by the United States Geological Survey (USGS), U.S. Department of Energy (DOE), National Aeronautics and Space Administration (NASA) and National Oceanic and Atmospheric Administration (NOAA). OME’s architecture provides a customizable interface to support project-specific requirements. Using this new architecture, the ORNL team developed OME instances for USGS’s Core Science Analytics, Synthesis, and Libraries (CSAS&L), DOE’s Next Generation Ecosystem Experiments (NGEE) and Atmospheric Radiation Measurement (ARM) Program, and the international Surface Ocean Carbon Dioxide ATlas (SOCAT).Researchers simply use the ORNL Metadata Editor to enter relevant metadata into a Web-based form. From the information on the form, the Metadata Editor can create an XML file on the server that the editor is installed or to the user’s personal computer. Researchers can also use the ORNL Metadata Editor to modify existing XML metadata files.As an example, an NGEE Arctic scientist use OME to register their datasets to the NGEE data archive and allows the NGEE archive to publish these datasets via a data search portal (http://ngee.ornl.gov/data). These highly descriptive metadata created using OME allows the Archive to enable advanced data search options using keyword, geo-spatial, temporal and ontology filters. Similarly, ARM OME allows scientists or principal investigators (PIs) to submit their data products to the ARM data archive.How would OME help Big Data Centers like the Oak Ridge National Laboratory Distributed Active Archive Center (ORNL DAAC)?The ORNL DAAC is one of NASA’s Earth Observing System Data and Information System (EOSDIS) data centers managed by the Earth Science Data and Information System (ESDIS) Project. The ORNL DAAC archives data produced by NASA's Terrestrial Ecology Program. The DAAC provides data and information relevant to biogeochemical dynamics, ecological data, and environmental processes, critical for understanding the dynamics relating to the biological, geological, and chemical components of the Earth's environment. Typically data produced, archived and analyzed is at a scale of multiple petabytes, which makes the discoverability of the data very challenging. Without proper metadata associated with the data, it is difficult to find the data you are looking for and equally difficult to use and understand the data.OME will allow data centers like the NGEE and ORNL DAAC to produce meaningful, high quality, standards-based, descriptive information about their data products in-turn helping with the data discoverability and interoperability. Useful Links:USGS OME: http://mercury.ornl.gov/OME/NGEE OME: http://ngee-arctic.ornl.gov/ngeemetadata/ARM OME: http://archive2.ornl.gov/armome/Contact: Ranjeet Devarakonda (devarakondar@ornl.gov)References:[1] Federal Geographic Data Committee. Content standard for digital geospatial metadata. Federal Geographic Data Committee, 1998.[2] Devarakonda, Ranjeet, et al. "Mercury: reusable metadata management, data discovery and access system." Earth Science Informatics 3.1-2 (2010): 87-94.[3] Wilson, B. E., Palanisamy, G., Devarakonda, R., Rhyne, B. T., Lindsley, C., & Green, J. (2010). Mercury Toolset for Spatiotemporal Metadata.[4] Pouchard, L. C., Branstetter, M. L., Cook, R. B., Devarakonda, R., Green, J., Palanisamy, G., ... & Noy, N. F. (2013). A Linked Science investigation: enhancing climate change data discovery with semantic technologies. Earth science informatics, 6(3), 175-185.

FGDC CSDGM↗
DOE OSTI2021

DOE Support for the North American meeting of the International Society for Microbial Electrochemistry and Technology

The objective of the North American meeting of the International Society for Microbial Electrochemistry and Technology (NA-ISMET 2021, postponed from 2020 due to COVID-19) was to provide a welcoming space for an interdisciplinary group of researchers, primarily based in North America, to discuss their latest discoveries and innovative ideas on both basic science and applied technology in the field of microbial electrochemistry. After two years of limited travel and research interactions due to COVID-19, an in-person meeting was urgently needed to facilitate conversations and collaborations that help move the field forward. NA-ISMET 2021 was co-organized by Moh El-Naggar from the University of Southern California (USC) and Orianna Bretschger from Aquacycl Inc. The meeting took place on November 17 – 19, 2021 at the Michelson Center for Convergent Biosciences of USC. We hosted a total number of 65 registered participants from across the United States and several international participants. Thanks to the generous support from the Department of Energy, Air Force Office of Scientific Research, Office of Naval Research, the Army Research Office, the ISMET organization, and Gamry Instruments Inc., we were able to waive registration fees for all participants and reduce travel cost for several early-career researchers. The scientific program included 28 talks (16 from early-career researchers) and 24 posters that highlighted recent advances in microbial electrochemistry.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Mapping of flumioxazin tolerance in a snap bean diversity panel leads to the discovery of a master genomic region controlling multiple stress resistance genes

Effective weed management tools are crucial for maintaining the profitable production of snap bean (Phaseolus vulgaris L.). Preemergence herbicides help the crop to gain a size advantage over the weeds, but the few preemergence herbicides registered in snap bean have poor waterhemp (Amaranthus tuberculatus) control, a major pest in snap bean production. Waterhemp and other difficult-to-control weeds can be managed by flumioxazin, an herbicide that inhibits protoporphyrinogen oxidase (PPO). However, there is limited knowledge about crop tolerance to this herbicide. We aimed to quantify the degree of snap bean tolerance to flumioxazin and explore the underlying mechanisms. We investigated the genetic basis of herbicide tolerance using genome-wide association mapping approach utilizing field-collected data from a snap bean diversity panel, combined with gene expression data of cultivars with contrasting response. The response to a preemergence application of flumioxazin was measured by assessing plant population density and shoot biomass variables. Snap bean tolerance to flumioxazin is associated with a single genomic location in chromosome 02. Tolerance is influenced by several factors, including those that are indirectly affected by seed size/weight and those that directly impact the herbicide's metabolism and protect the cell from reactive oxygen species-induced damage. Transcriptional profiling and co-expression network analysis identified biological pathways likely involved in flumioxazin tolerance, including oxidoreductase processes and programmed cell death. Transcriptional regulation of genes involved in those processes is possibly orchestrated by a transcription factor located in the region identified in the GWAS analysis. Several entries belonging to the Romano class, including Bush Romano 350, Roma II, and Romano Purpiat presented high levels of tolerance in this study. The alleles identified in the diversity panel that condition snap bean tolerance to flumioxazin shed light on a novel mechanism of herbicide tolerance and can be used in crop improvement.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Broad substrate-specific phosphorylation events are associated with the initial stage of plant cell wall recognition in Neurospora crassa

Fungal plant cell wall degradation processes are governed by complex regulatory mechanisms, allowing the organisms to adapt their metabolic program with high specificity to the substrate at hand. While the uptake of representative plant cell wall mono- and disaccharides is known to induce specific transcriptional and translational responses, the processes related to early signal reception and transduction are still enigmatic. A fast and reversible way of transmitting extracellular signals throughout the cell are protein phosphorylations, which could initiate adaptations of the fungal metabolism on a post-translational level. In an effort to elucidate how changes in the initial substrate recognition phase of Neurospora crassa affect the global phosphorylation pattern, phosphoproteomics was performed after a short (2 minute) induction period with several plant cell wall-related mono- and disaccharides. The MS/MS-based peptide analysis revealed a large number of proteins that are phosphorylated or de-phosphorylated in a substrate-specific manner. A protein-protein-interaction network was constructed based on the proteins identified by MS/MS. Using this network, putative interaction partners of several phosphorylated proteins of interest were determined. This led to the discovery of substrate-specific protein-interactions that might be involved in mediating the substrate recognition of N. crassa. Besides a high number of kinases, phosphatases and transcription factors to be affected by differential phosphorylation, our data demonstrate, for example, that the cAMP signaling pathway is heavily modified by substrate-specific phosphorylations, including the key component adenylate cyclase CR-1 as well as several G-protein-coupled receptors. In addition, four differentially phosphorylated F-Box proteins were identified in the phospho-proteome. When physiologically characterized using the respective gene deletion strains, Fbx-19 and Fbx-22 were found to be involved in carbon catabolite repression responses. Overall, these results improve our understanding of how fungi respond to environmental cues and provide novel insights into the mechanisms of sensory perception and signal transduction during lignocellulose degradation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Chemical synthesis rewriting of a bacterial genome to achieve design flexibility and biological functionality

Understanding how to program biological functions into artificial DNA sequences remains a key challenge in synthetic genomics. Here, we report the chemical synthesis and testing of Caulobacter ethensis-2.0 ( C. eth-2.0 ), a rewritten bacterial genome composed of the most fundamental functions of a bacterial cell. We rebuilt the essential genome of Caulobacter crescentus through the process of chemical synthesis rewriting and studied the genetic information content at the level of its essential genes. Within the 785,701-bp genome, we used sequence rewriting to reduce the number of encoded genetic features from 6,290 to 799. Overall, we introduced 133,313 base substitutions, resulting in the rewriting of 123,562 codons. We tested the biological functionality of the genome design in C. crescentus by transposon mutagenesis. Our analysis revealed that 432 essential genes of C. eth-2.0 , corresponding to 81.5% of the design, are equal in functionality to natural genes. These findings suggest that neither changing mRNA structure nor changing the codon context have significant influence on biological functionality of synthetic genomes. Discovery of 98 genes that lost their function identified essential genes with incorrect annotation, including a limited set of 27 genes where we uncovered noncoding control features embedded within protein-coding sequences. In sum, our results highlight the promise of chemical synthesis rewriting to decode fundamental genome functions and its utility toward the design of improved organisms for industrial purposes and health benefits.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Exploring genetic diversity, population structure, and subgenome differences in the allopolyploid Camelina sativa : implications for future breeding and research studies

Abstract Camelina (Camelina sativa), an allohexaploid species, is an emerging aviation biofuel crop that has been the focus of resurgent interest in recent decades. To guide future breeding and crop improvement efforts, the community requires a deeper comprehension of subgenome dominance, often noted in allopolyploid species, “alongside an understanding of the genetic diversity” and population structure of material present within breeding programs. We conducted population genetic analyses of a C. sativa diversity panel, leveraging a new genome, to estimate nucleotide diversity and population structure, and analyzed for patterns of subgenome expression dominance among different organs. Our analyses confirm that C. sativa has relatively low genetic diversity and show that the SG3 subgenome has substantially lower genetic diversity compared to the other two subgenomes. Despite the low genetic diversity, our analyses identified 13 distinct subpopulations including two distinct wild populations and others putatively representing founders in existing breeding populations. When analyzing for subgenome composition of long non-coding RNAs, which are known to play important roles in (a)biotic stress tolerance, we found that the SG3 subgenome contained significantly more lincRNAs compared to other subgenomes. Similarly, transcriptome analyses revealed that expression dominance of SG3 is not as strong as previously reported and may not be universal across all organ types. From a global analysis, SG3 “was only significant higher expressed” in flower, flower bud, and fruit organs, which is an important discovery given that the crop yield is associated with these organs. Collectively, these results will be valuable for guiding future breeding efforts in camelina.

Agriculture↗
DOE OSTI2025

The DECam MAGIC Survey: Spectroscopic Follow-up of the Most Metal-poor Stars in the Distant Milky Way Halo *

In this work, we present high-resolution spectroscopic observations for six metal-poor stars with [Fe/H] < –3 (including one with [Fe/H] < –4), selected using narrowband Ca ii HK photometry from the DECam MAGIC Survey. The spectroscopic data confirm the accuracy of the photometric metallicities and allow for the determination of chemical abundances for 16 elements, from carbon to barium. The program stars have chemical abundances consistent with the [Fe/H] < –3 range. A kinematic/dynamical analysis suggests that all program stars belong to the distant Milky Way halo population (heliocentric distances 35 < d helio /kpc ≲ 55), including three with high-energy orbits that might have been associated with the Magellanic system and one, J0026−5445, having parameters consistent with being a member of the Sagittarius stream. The remaining two stars show kinematics consistent with the Gaia-Sausage/Enceladus dwarf galaxy merger. J0433−5548, with [Fe/H] = –4.12, is a carbon-enhanced ultra metal-poor star, with [C/Fe] = +1.73. This star is believed to be a bona fide second-generation star, and its chemical abundance pattern was compared with yields from metal-free supernova models. Results suggest that J0433−5548 could have been formed from a gas cloud enriched by a single supernova explosion from an ∼11 M ⊙ star in the early Universe. The successful identification of such objects demonstrates the reliability of photometric metallicity estimates, which can be used for target selection and statistical studies of faint targets in the Milky Way and its satellite population. These discoveries illustrate the power of measuring chemical abundances of metal-poor Milky Way halo stars to learn more about early galaxy formation and evolution.

CEMP stars↗
DOE OSTI2014

Geothermal Exploration Case Studies on OpenEI (Presentation)

The U.S. Geological Survey (USGS) resource assessment (Williams et al., 2008) outlined a mean 30 GWe of undiscovered hydrothermal resource in the western United States. One goal of the U.S. Department of Energy's (DOE) Geothermal Technology Office (GTO) is to accelerate the development of this undiscovered resource. DOE has focused efforts on helping industry identify hidden geothermal resources to increase geothermal capacity in the near term. Increased exploration activity will produce more prospects, more discoveries, and more readily developable resources. Detailed exploration case studies akin to those found in oil and gas (e.g. Beaumont and Foster, 1990-1992) will give developers central location for information gives models for identifying new geothermal areas, and guide efficient exploration and development of these areas. To support this effort, the National Renewable Energy Laboratory (NREL) has been working with GTO to develop a template for geothermal case studies on the Geothermal Gateway on OpenEI. In 2012, the template was developed and tested with two case studies: Raft River Geothermal Area (http://en.openei.org/wiki/Raft_River_Geothermal_Area) and Coso Geothermal Area (http://en.openei.org/wiki/Coso_Geothermal_Area). In 2013, ten additional case studies were completed, and Semantic MediaWiki features were developed to allow for more data and the direct citations of these data. These case studies are now in the process of external peer review. In 2014, NREL is working with universities and industry partners to populate additional case studies on OpenEI. The goal is to provide a large enough data set to start conducting analyses of exploration programs to identify correlations between successful exploration plans for areas with similar geologic occurrence models.

15 GEOTHERMAL ENERGY↗
DOE OSTI2017

High Temperature Chemistry of Aromatic Hydrocarbons. Final Technical Report

The primary goal of this research was to uncover the principal reaction channels available to polycyclic aromatic hydrocarbons (PAHs) at high temperatures in the gas phase and to establish the factors that determine which channels will be followed in varying circumstances. New structure-property relationships for PAHs were also studied. The efficient production of clean energy from fossil fuels will remain a major component of the DOE mission until alternative sources of energy eventually displace coal and petroleum. Hydrocarbons constitute the most basic class of compounds in all of organic chemistry, and as the dominant species in fossil fuels, they figure prominently into the programs of the DOE. Much is already known about the normal chemistry of hydrocarbons under ambient conditions, but far less is known about their intrinsic chemistry at temperatures close to those reached during combustion. An understanding of the fundamental molecular transformations, rearrangements, and interconversions of PAHs at high temperatures in the gas phase, as revealed by careful studies on small, well-designed, molecular systems, provides insights into the underlying chemistry of many important processes that are more complex, such as the generation of energy by the combustion of fossil fuels, the uncatalyzed gasification and liquefaction of coal, the production of fullerenes in fuel-rich flames, and the formation of soot and carcinogenic pollutants in smoke (e.g., benzo[a]pyrene). The rational control of any of these processes, whether it be the optimization of a desirable process or the minimization of an undesirable one, requires a clear knowledge of the basic chemistry that governs the fate of the species involved. Advances in chemistry at the most fundamental level come about primarily from the discovery of new reactions and from new insights into how reactions occur. Harnessing that knowledge is the key to new technologies. The recent commercialization of a combustion synthesis of C 60 and other fullerenes depended critically on a knowledge of hydrocarbon reactions at high temperatures in the gas phase, and the research supported by this project enabled further advances in the realm of carbon-rich materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

IL-10 Signaling Elicited by Nivolumab-Induced Activation of the $\mathrm{MAP}$ Kinase Pathway Does Not Fully Contribute to Nivolumab-Modulated Heterogeneous T Cell Responses

Immune checkpoint inhibitor (ICI) therapy has revolutionized anti-cancer treatment for many late-stage cancer patients. However, ICI therapy has thus far demonstrated limited efficacy for most patients, and it remains unclear why this is so. Interleukin 10 (IL-10) is a cytokine that has been recognized as a central player in cancer biology with its ability to inhibit anti-tumor T cell responses. Recent studies suggest that IL-10 might also exert some intrinsic anti-tumor T cell responses, and clinical studies using recombinant IL-10 alone or in combination with ICI are underway. This paradoxical effect of IL-10 and its underlying mechanisms impacting ICI-modulated T cell responses remain poorly understood. In this study, using an in vitro mixed lymphocyte reaction assay, we found that treatment with ICIs such as the anti-programmed cell death receptor-1 (PD-1) mAb nivolumab elicits a strong expression of IL-10. While neutralization of IL-10 signaling with an anti-IL-10 specific mAb significantly decreases the production of IFN-γ by T cells in a cohort of donor cells, the opposite effect was observed in other donor cells. Similarly, neutralization of IL-10 signaling significantly decreases the expression of T cell activation markers Ki67 and CD25, as well as the production of Granzyme B in a cohort of donor cells, whereas the opposite effect was observed in others. Furthermore, we found that nivolumab and IL-10 differentially modulate the signal transducer and activator of transcription 3 (STAT3) and AKT serine–threonine kinase pathways. Finally, we found that nivolumab activates the mitogen-activated protein kinase (MAPK) pathway, which in turn is responsible for the observed induction of IL-10 production by nivolumab. These findings provide new insights into the mechanisms underlying anti-PD-1-modulated T cell responses by IL-10, which could lead to the discovery of novel combination treatments that target IL-10 and immune checkpoint molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Joint US/Russian Studies of Population Exposures Resulting from Nuclear Production Activities in the Southern Urals

Beginning in 1948, the Soviet Union initiated a program for production of nuclear materials for a weapons program. The first facility for production of plutonium was constructed in the central portion of the country east of the southern Ural Mountains, about halfway between the major industrial cities of Ekaterinburg and Chelyabinsk. The facility now known as the Mayak Production Association and its associated town, now known as Ozersk, were built to irradiate uranium in reactors, separate the resulting plutonium in reprocessing plants, and prepare plutonium metal. The rush to production, coupled with inexperience in handling radioactive materials, lead to large radiation exposures, not only to the workers in the facilities, but also to the surrounding public. Fuel processing started with no controls on releases, and fuel dissolution and accidents in reactors resulted in release of about 37 PBq (1015 Bq) of 131I between 1948 and 1967. Designed disposals of low- and intermediate-level liquid radioactive wastes, and accidental releases via cooling water from tank farms of high-level liquid radioactive wastes, into the small Techa River caused significant contamination and exposures to residents of numerous small riverside villages downstream of the site. Discovery of the magnitude of the aquatic contamination in late 1951 caused revisions to the waste handling regimes, but not before over 200 PBq of radionuclides (with large contributions of 90Sr and 137Cs) were released. Liquid wastes were diverted to tiny Lake Karachay (which today holds over 4 EBq); cooling water was stopped in the tank farms. In 1957, one of the tanks in the tank farm overheated and exploded; over 70 PBq, disproportionately 90Sr, was blown over a large area to the northeast of the site; a large area was contaminated and many villages evacuated. This area today is known as the East Urals Radioactive Trace (EURT). Each of these releases was significant; together they have created a group of cohorts unrivaled in the world for their chronic, low-dose-rate radiation exposure. The 26,000 workers at Mayak were highly exposed to external gamma and inhaled plutonium. A cohort of individuals raised as children in Ozersk is under evaluation for their exposures to radioiodine. The Techa River Cohort consists of over 30,000 people who were born before the start of exposure in 1949 and lived along the Techa River. The Techa River Offspring Cohort consists of about 21,000 persons born to one or more exposed parents of this group - many of whom also lived along the contaminated river. The EURT Cohort consists of about 18,000 people who were evacuated from the EURT soon after the 1957 explosion and another 8000 who remained. These groups together are the focus of dose reconstruction and epidemiological studies funded by the US, Russia, and the European Union to address the question “Are doses delivered at low dose rates as effective in producing health effects as the same doses delivered at high dose rates?”

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2015

Technology solutions for wind integration in ERCOT

Texas has for more than a decade led all other states in the U.S. with the most wind generation capacity on the U.S. electric grid. The State recognized the value that wind energy could provide, and committed early on to build out the transmission system necessary to move power from the windy regions in West Texas to the major population centers across the state. It also signaled support for renewables on the grid by adopting an aggressive renewable portfolio standard (RPS). The joining of these conditions with favorable Federal tax credits has driven the rapid growth in Texas wind capacity since its small beginning in 2000. In addition to the major transmission grid upgrades, there have been a number of technology and policy improvements that have kept the grid reliable while adding more and more intermittent wind generation. Technology advancements such as better wind forecasting and deployment of a nodal market system have improved the grid efficiency of wind. Successful large scale wind integration into the electric grid, however, continues to pose challenges. The continuing rapid growth in wind energy calls for a number of technology additions that will be needed to reliably accommodate an expected 65% increase in future wind resources. The Center for the Commercialization of Electric Technologies (CCET) recognized this technology challenge in 2009 when it submitted an application for funding of a regional demonstration project under the Recovery Act program administered by the U.S. Department of Energy1. Under that program the administration announced the largest energy grid modernization investment in U.S. history, making available some $3.4 billion in grants to fund development of a broad range of technologies for a more efficient and reliable electric system, including the growth of renewable energy sources like wind and solar. At that time, Texas was (and still is) the nation’s leader in the integration of wind into the grid, and was investing heavily in the infrastructure needed to increase the viability of this important resource. To help Texas and the rest of the nation address the challenges associated with the integration of large amounts of renewables, CCET seized on the federal opportunity to undertake a multi-faceted project aimed at demonstrating the viability of new “smart grid” technologies to facilitate larger amounts of wind energy through better system monitoring capabilities, enhanced operator visualization, and improved load management. In early 2010, CCET was awarded a $27 million grant, half funded by the Department of Energy and half-funded by project participants. With this funding, CCET undertook the project named Discovery Across Texas which has demonstrated how existing and new technologies can better integrate wind power into the state’s grid. The following pages summarize the results of seven technology demonstrations that will help Texas and the nation meet this wind integration challenge.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

Recent activities for β-decay half-lives and β-delayed neutron emission of very neutron-rich isotopes

Beta-delayed neutron (βn) emitters play an important, two-fold role in the stellar nucleosynthesis of heavy elements in the 'rapid neutron-capture process' (r process). On one hand they lead to a detour of the material β-decaying back to stability. On the other hand, the released neutrons increase the neutron-to-seed ratio, and are re-captured during the freeze-out phase and thus influence the final solar r-abundance curve. A large fraction of the isotopes inside the r-process reaction path are not yet experimentally accessible and are located in the (experimental) 'Terra Incognita'. With the next generation of fragmentation and ISOL facilities presently being built or already in operation, one of the main motivation of all projects is the investigation of these very neutron-rich isotopes. A short overview of one of the planned programs to measure βn-emitters at the limits of the presently know isotopes, the BRIKEN campaign (Beta delayed neutron emission measurements at RIKEN) will be given. Presently, about 600 β-delayed one-neutron emitters are accessible, but only for a third of them experimental data are available. Reaching more neutron-rich isotopes means also that multiple neutron-emission becomes the dominant decay mechanism. About 460 β-delayed two-, three-or four-neutron emitters are identified up to now but for only 30 of them experimental data about the neutron branching ratios are available, most of them in the light mass region below A=30. The International Atomic and Energy Agency (IAEA) has identified the urgency and picked up this topic recently in a 'Coordinated Research Project' on a 'Reference Database for Beta-Delayed Neutron Emission Data'. This project will review, compile, and evaluate the existing data for neutron-branching ratios and half-lives of β-delayed neutron emitters and help to ensure a reliable database for the future discoveries of new isotopes and help to constrain astrophysical and theoretical models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Plasma Surface Interactions: Bridging from the Surface to the Micron Frontier through Leadership Class Computing (Final Technical Progress Report)

The performance demands on plasma-facing components (PFCs) in future fusion power plants are beyond the capability of current materials. In defining the plasma-surface interaction (PSI), it is evident that three coupled spatial regions influence PFC materials evolution and performance. These regions consist of (1) the edge and scrape-off layer region of the plasma, (2) the near-surface material response to extreme thermal and particle fluxes under the influence of, and feedback to, the plasma sheath, and (3) the structural material’s response to an intense, 14 MeV peaked neutron spectrum, which produces very high concentrations of transmuted elements through (n,p) and (n,α) reactions and structural material property degradation. The objective of this project is to develop and deploy validated, high-performance simulation tools capable of predicting the performance of tungsten-based plasma-facing components (PFCs) in a burning fusion plasma environment, which includes modeling surface morphology evolution in either erosion or re-deposition regimes, and the recycling of hydrogen species. This requires the development of a leadership-scale computational code to predict PFC behavior that is well integrated to a suite of multiscale modeling techniques to bridge the scales needed to address complex physical and computational issues at the plasma surface interface and the transition region below the surface where neutron damage processes in the bulk dominate material behavior. Successful completion of this project will provide PFC simulation tools to evaluate steady-state performance of tungsten-based PFC and divertor components in burning plasma environments. This will enable the identification of critical experiments to confirm whether practical PFC solutions exist for magnetic fusion energy beyond ITER. More specifically, the research activities within this project focus on two broadly defined research thrusts: 1) Developing a new simulation code, Xolotl-PSI to predict PFC operating lifetime and performance, that is specifically designed to take advantage of leadership class computing facilities; and 2) Integrating and applying discrete particle-based, as well as continuum-based, multiscale modeling techniques to provide scientific discovery of the mechanisms controlling PFC and bulk materials evolution under fusion plasma and 14-MeV neutron exposure; in this thrust, the challenge of scale-bridging between atomistic/microstructural modeling and the continuum-scale of PFC device performance is achieved through multiscale modeling techniques. Throughout the grant period, research at UMass Amherst focused on the atomic-scale analysis of the dynamics and kinetics (transport and reactions) of small mobile helium clusters near surfaces and grain boundaries in plasma-exposed tungsten, as well as the proper parameterization and incorporation of these processes into our SciDAC team’s continuum-level cluster dynamics code (Xolotl). Our work also included characterization of large-scale molecular-dynamics (MD) simulation results of helium implantation into tungsten based on the findings of our analysis and comparisons of Xolotl simulation predictions with the large-scale MD simulation results for Xolotl validation purposes; emphasis was placed on the impact of helium cluster dynamics/kinetics on tungsten surface morphology, near-surface tungsten structure, and helium retention. Furthermore, our work included initiation of a research program on evaluating the impact of structural defects in tungsten due to plasma exposure (such as helium nanobubbles) on tungsten’s thermophysical properties, focusing on lattice thermal conductivity. Our studies contributed to a fundamental understanding of the effects of plasma-surface interactions on the dynamical response of plasma-facing materials in nuclear fusion devices and the development of predictive hierarchical multiscale computational tools for the quantitative description of the material’s dynamical response to plasma exposure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unlocking Metamaterials At The Macro Scale (CRADA Final Report)

This project was part of the Cyclotron Road program, which supports scientific entrepreneurs in their efforts to commercialize novel technologies with potential to address energy, manufacturing and climate related issues. The participants' technology is a lightweight cellular material system which could be applied to a range of products and markets and offer benefits of reduced weight, cost, waste, and carbon footprint. The objective of the project was to investigate potential opportunities and de-risk technical and market barriers in pursuit of successful commercialization. This project’s purpose was to find market pathways and technical roadmaps for commercializing the lightweight cellular material technology. The main problems to overcome are the risks in both tech and market. On the technical side, performance, weight, cost and speed of manufacturing, and other scaleup problems needed to be addressed. On the market side, the challenges included finding product/market fit, developing business models and go to market strategies, and developing commercial relationships within various industries. Our approach typically started with market analysis, in order to identify potential applications where our technology could solve problems and address pain points. To do this, we performed customer discovery, interviewing hundreds of industry stakeholders along all parts of the value chain for a given product or industry. From here, we would develop technoeconomic models which combined aspects of numerical modeling for structural and mechanical performance based on criteria from customers or industry guidelines such as stiffness, strength, weight, and other physical properties. Then, this would be combined with detailed cost models to translate the engineering solution into a manufacturable, scalable product. The challenge here was to have equal or better performance at lower cost and higher speed than existing solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

CEGANN: CRYSTAL EDGE GRAPH ATTENTION NEURAL NETWORK

SF-22-156 Machine learning (ML) models and applications in materials design and discovery typically involve the use of feature representations or descriptors followed by a learning algorithm that maps them to user desired properties of interest. Most popular mathematical formulation-based descriptors are not unique across atomic environments and suffer from transferability issues across different application domains and/or material classes. The CEGANN code provides a unified interface to facilitate material characterization across materials across multiple scales (from atomic to mesoscale) and diverse classes of materials ranging from metals oxides, non-metals, and even hierarchical materials such as zeolites and semi ordered materials such as mesophases. CEGANN implements a Graph Attention Network (GAT) type convolution architecture. The details of network architecture can be found in the paper https://doi.org/10.48550/arXiv.2207.10168. The software comes with pretrained examples and dataset for the classification of the following representative systems: (1) Structure-level representation such as space group (2) Structural dimensionality (e.g., bulk, 2D, clusters etc.) (3) Grain boundary identification (4) Nucleation and growth of a zeolite polymorph (5) Characterization of binary mesophases and their phase transitions (6) Growth of ice. The code is written in python programming language.

CHAN, HENRYT↗
DOE OSTI2019

National Nuclear Security Administration Strategic Vision Strengthening our Nation through Nuclear Security

The National Nuclear Security Administration’s enduring mission is to protect our nation by maintaining a safe, secure, and effective nuclear weapons stockpile, reducing global nuclear threats, and providing our submarines and aircraft carriers with militarily effective nuclear propulsion. Although we have numerous strategic partners that enable, contribute to, and benefit from our efforts, no other organization, government or civilian, can accomplish our unique mission on behalf of the American people. In this area, we stand alone. This strategic vision pursues urgent change at a significant scale to develop creative approaches, make sustained investments, and be disciplined in our approach to develop a nuclear capability for our time and for the foreseeable future. It is incumbent on us to anticipate our future security challenges and ensure our country is ready to meet them. Not doing so would have far-reaching consequences. Failure to meet our vital mission objectives will erode confidence in the security that the United States strategic deterrent umbrella provides. In assessing the current mission environment in NNSA, we can count on one thing—change: The geopolitical environment for our deterrent is ever-changing Threats from rogue states and terrorists are evolving Our nuclear weapons and the infrastructure that supports them are aging Science and technology continue to move forward at an ever-increasing pace In this dynamic environment, it is not sufficient to remedy today’s situation and meet our current mission requirements. We must lean forward in the development, planning, and execution of programs that address our current challenges while developing the workforce, infrastructure, tools, and governance systems that will enable us to meet our deterrence, non-proliferation, and naval propulsion mission requirements for the next 50 years. We must embrace a next-generation enterprise that is flexible enough to respond to future challenges. With decades of stagnation following the end of the Cold War, we find ourselves in the unenviable position of implementing near-term fixes while using those lessons learned to better prepare for the future. Without sustained and predictable investments to restore and modernize our infrastructure, we will rapidly lose our ability to deliver on our promise of a safe and reliable nuclear weapons stockpile, which will degrade our deterrent capability and render legacy weapon systems irrelevant to the defense of our nation. We must not and will not allow the next generation of our nuclear security enterprise to simply maintain the status quo. We have a storied past that guides us. For 75 years our enterprise has overcome every challenge, led the country in incredible scientific and engineering endeavors and discoveries, and successfully ensured constant vigilance in maintaining an effective deterrent, reducing global nuclear threats, and powering our nuclear navy. Now is the time for us to take decisive action in forging the enterprise of the future. As I have traveled to all of our labs, plants, and sites and met with people across our complex, I have been left with one overwhelming impression: the incredible workforce that makes up our nuclear security enterprise is up to all of the challenges we have before us. Together we can and will ensure that those in the future workforce have the resources and the responsive, agile infrastructure they need to maintain the systems of today and to design and field the systems of tomorrow.

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