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All sources NASA NTRS DOE OSTI

DOE OSTI2019

Evaluation and Specifications for In-Line Uranium Separations Using Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES) Detection for Trace Elemental Analysis

Automated introduction platforms integrated with inductively coupled plasma optical emission spectroscopy (ICP-OES) systems are continuously being improved. Expanding on the introduction systems, a newly developed automated ion chromatography system was explored for performing rapid in-line separations coupled to ICP-OES for the detection of trace elements in uranium. Trace elements are separated from a uranium material and the analytes are directed into the ICP-OES for subsequent detection. Detection parameters such as exposure time frequency, wavelength selection, and settling times were explored to gain insight on optimal detection schemes for in-line trace elemental analysis. The methodology was applied in the analysis of a uranium oxide (U3O8) certified reference material, CRM-124. It was found here that the sensitivity and uncertainty of the technique are greatly affected by how the ICP-OES is employed to collect data. Overall it was determined that faster exposure replicates can provide greater peak resolution with higher fidelity measurements but are limited with respect to the total analysis time (i.e., limited in detection timely separations). In conclusion zeta scores, which combine accuracy and uncertainty of certified values and experimental values, were used to validate the ICP-OES modes of operation.

47 OTHER INSTRUMENTATION↗

DOE OSTI2016

Uncertainty and Sensitivity Analysis of Reactivity Insertion Accidents using BISON Fuel Performance Code

The development of Accident Tolerant Fuels (ATF) has expanded into a considerable research program in the wake of the events at the Japanese Fukushima Daiichi nuclear power plant in 2011. The ATF goal is to insert a test assembly into a commercial reactor by 2022. To support this, testing of the ATF design under off-normal conditions is needed to assess the 'enhanced accident tolerance' capability of the fuel rod design over standard UO{sub 2}-Zircaloy concepts. Transient testing capabilities are necessary for off-normal testing of events such as loss of coolant accidents (LOCA) and reactivity insertion accidents (RIA). A transient testing program has been developed to support the testing of ATF designs. The Transient Reactor Test (TREAT) facility has been chosen as the site to perform the transient testing of the ATF designs. TREAT is a versatile test facility capable of subjecting fuel specimens to various off-normal conditions. Historic TREAT experiments were performed in a variety of experimental test vehicles including static environment capsules, once-through flowing systems, and also recirculating flowing systems. The planned TREAT experiments will be operated under PWR conditions. Therefore, a static capsule vehicle is under development to handle required temperatures and pressures. The static capsule, termed the Static Environment Rodlet Transient Test Apparatus (SERTTA), will be used for irradiation tests in TREAT to subject ATF fuel rodlets to a range of power pulse conditions and environments. To aid in the design and analysis of future tests in TREAT, the fuel performance code BISON is being used. Fuel performance codes capable of accident modeling have been developed for some time and they have shown an ability to reproduce experimental results with some degree of adequacy, but they still require extensive verification and validation. Future experiments in TREAT will add to a limited database of past transient tests performed in transient reactors to support LWR systems. These tests can be used for future verification and validation of fuel performance codes. Understanding the impact of the uncertainty of influential parameters is critical for not only analyzing the results of the experiment but also for modeling and validation of codes. For example, uncertainties associated with the initial manufactured state of the sample, instrument measurements, material property models, and planned experiment conditions can provide important insight into model performance, experimental data, and play an important role in experimental design. The objective of this work is to perform an uncertainty and sensitivity analysis on a simplified RIA case of a standard UO{sub 2}-Zircaloy sample using expected nominal conditions in the SERTTA capsule in TREAT. The BISON fuel performance code is used in conjunction with DAKOTA (Design Analysis Kit for Optimization and Tera-scale Applications) to perform the uncertainty and sensitivity analysis. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1994

Non-LTE model atmosphere analysis of Nova Cygni 1992

We use spherically symmetric non-local thermodynamic equilibrium (non-LTE), line-blanketed, expanding model atmospheres to analyze the International Ultraviolet Explorer (IUE) and optical spectra of Nova Cygni 1992 during the early phases of its outburst. We find that the first IUE spectrum obtained just after discovery on 1992 February 20, is best reproduced by a model atmosphere with a steep density gradient and homologous expansion, whereas the IUE and optical spectra obtained on February 24 show an extended, optically thick, wind structure. Therefore, we distinguish two phases of the early evolution of the nova photosphere: the initial, rapid, 'fireball' phase and the subsequent, much longer, optically thick 'wind' phase. The importance of line-blanketing in nova spectra is demonstrated. Our preliminary abundance analysis implies that hydrogen is depeleted in the ejecta, corresponding to abundance enhancements of Fe by a factor of approximately 2 and of CNO by more than a factor of 10 when compared to solar abundances. The synthetic spectra reproduce both the observed pseudo-continua as well as most of the observed features from the UV to the optical spectral range and demonstrate the importance of obtaining nearly simultaneous UV and optical spectra for performing accurate analyses of expanding stellar atmospheres (for both novae and supernovae).

Hauschildt, P. H.↗

DOE OSTI2024

A Machine Learning Approach to Quantitative Analysis of Enamel Microstructure from Scanning Electron Microscopy Images

Dental enamel, the outermost tissue of mammalian teeth, must withstand a lifetime of wear and cyclic contact. To meet this demand, enamel possesses a combination of high hardness and resistance to fracture, properties that are typically mutually exclusive. The impressive damage tolerance has been attributed largely to decussation of the enamel rods, the principal unit of its microstructure. As such, enamel is inspiring the design of next‐generation structural materials. However, quantitative descriptions of the decussated enamel rod microstructure remain limited due to challenges encountered in applying computed tomography and in acquiring quality images appropriate for traditional digital processing methods. Here, a machine learning segmentation method is applied to images of the enamel obtained using scanning electron microscopy to support quantitative analysis of the microstructure. A pretrained convolutional neural network is used to expand the input training image dataset to allow the training of a random forest classifier, which ultimately segments the image with a very small training set ( n = 3 images). A validation of this segmentation method is presented, in addition to its application to calculate relevant microstructural parameters for images of tooth enamel from selected mammalian species. The methodology applied here is equally applicable to other hard tissues.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Development of a heterogeneous nanostructure through abnormal recrystallization of a nanotwinned Ni superalloy

This work explores the development of a heterogeneous nanostructured material through leveraging abnormal recrystallization, which is a prominent phenomenon in coarse-grained Ni-based superalloys. Additionally, through synthesis of a sputtered Inconel 725 film with a heterogeneous distribution of stored energy and subsequent aging treatments at 730°C, a unique combination of grain sizes and morphologies was observed throughout the thickness of the material. Three distinct domains are formed in the aged microstructure, where abnormally large grains are observed in-between a nanocrystalline and a nanotwinned region. In order to investigate the transitions towards a heterogeneous structure, crystallographic orientation and elemental mapping at interval aging times up to 8 h revealed the microstructural evolution and precipitation behavior. From the experimental observations and the detailed analysis of this study, the current methodology can be utilized to further expand the design space of current heterogeneous nanostructured materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

The single-cell transcriptome program of nodule development cellular lineages in Medicago truncatula

Legumes establish a symbiotic relationship with nitrogen-fixing rhizobia by developing nodules. Nodules are modified lateral roots that undergo changes in their cellular development in response to bacteria, but the transcriptional reprogramming that occurs in these root cells remains largely uncharacterized. Here, we describe the cell-type-specific transcriptome response of Medicago truncatula roots to rhizobia during early nodule development in the wild-type genotype Jemalong A17, complemented with a hypernodulating mutant (sunn-4) to expand the cell population responding to infection and subsequent biological inferences. The analysis identifies epidermal root hair and stele sub-cell types associated with a symbiotic response to infection and regulation of nodule proliferation. Trajectory inference shows cortex-derived cell lineages differentiating to form the nodule primordia and, posteriorly, its meristem, while modulating the regulation of phytohormone-related genes. Gene regulatory analysis of the cell transcriptomes identifies new regulators of nodulation, including STYLISH 4, for which the function is validated.

Cell Biology↗

DOE OSTI2021

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to understand and predict the behavior of reactive chemical systems. Reaction Mechanism Generator (RMG) is a software suite developed to automatically generate such models by incorporating and extrapolating from a database of known thermochemical and kinetic parameters. Here, we present the recent version 3 release of RMG and highlight improvements since the previously published description of RMG v1.0. Most notably, RMG can now generate heterogeneous catalysis models in addition to the previously available gas- and liquid-phase capabilities. For model analysis, new methods for local and global uncertainty analysis have been implemented to supplement first-order sensitivity analysis. The RMG database of thermochemical and kinetic parameters has been significantly expanded to cover more types of chemistry. The present release includes parallelization for faster model generation and a new molecule isomorphism approach to improve computational performance. RMG has also been updated to use Python 3, ensuring compatibility with the latest cheminformatics and machine learning packages. Overall, RMG v3.0 includes many changes which improve the accuracy of the generated chemical mechanisms and allow for exploration of a wider range of chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Potential Role of Acetyl-CoA Synthetase (acs) and Malate Dehydrogenase (mae) in the Evolution of the Acetate Switch in Bacteria and Archaea

Although many Archaea have AMP-Acs (acetyl-coenzyme A synthetase) and ADP-Acs, the extant methanogenic genus Methanosarcina is the only identified Archaeal genus that can utilize acetate via acetate kinase (Ack) and phosphotransacetylase (Pta). Despite the importance of ack as the potential urkinase in the ASKHA phosphotransferase superfamily, an origin hypothesis does not exist for the acetate kinase in Bacteria, Archaea, or Eukarya. Here we demonstrate that Archaeal AMP-Acs and ADP-Acs contain paralogous ATPase motifs previously identified in Ack, which demonstrate a novel relation between these proteins in Archaea. The identification of ATPase motif conservation and resulting structural features in AMP- and ADP-acetyl-CoA synthetase proteins in this study expand the ASKHA superfamily to include acetyl-CoA synthetase. Additional phylogenetic analysis showed that Pta and MaeB sequences had a common ancestor, and that the Pta lineage within the halophilc archaea was an ancestral lineage. Lastly, these results suggested that divergence of a duplicated maeB within an ancient halophilic, archaeal lineage formed a putative pta ancestor. These results provide a potential scenario for the establishment of the Ack/Pta pathway and provide novel insight into the evolution of acetate metabolism for all three domains of life.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Anti-P2 structured Na0.5NbO2 and its negative strain effect

Layer-structured oxides are studied for their essential roles in various applications (e.g. high-energy batteries and superconductors) due to their distinctive physical structures and chemical properties. Most of the layered AxMO2 (A = alkali ions, M = transition metals) are composed of MO6 octahedra and various A coordination polyhedra such as octahedra (O), tetrahedra (T) or trigonal prisms (P). Herein, we report a new layered oxide material, anti-P2 Na0.5NbO2, which is composed of NbO6 trigonal prisms and NaO6 octahedra. Its lattice shrinks as sodium (Na) ions are intercalated in it and expands when the ions are deintercalated (a negative volume or strain effect). Analysis by X-ray absorption spectroscopy and density functional theory (DFT) calculations indicates that the negative volume effect is mainly a result of the enhanced interlayer (Na–O) interaction and the weakened Nb– Nb and Nb–O bonding in the O–Nb–O slab upon Na intercalation. Moreover, Na0.5NbO2 exhibits high structural stability, a long cycle life and prominent rate performance for Na-ion batteries. These distinctive features make Na0.5NbO2 an ideal ‘‘volume buffer’’ to compensate for positive-strain electrode materials. These findings will arouse great interest in anti-P2 layered oxides for materials science and applications, and enrich the understanding of novel negative-strain materials for energy storage either as excellent independent active electrode materials or as volume buffers for constructing long-life composite electrodes made of positive-strain materials.

Wang, Xuefeng↗

DOE OSTI2024

Hot Hydrogen Testing of W-Coated UN Kernels in a Mo30W Matrix

Ceramic uranium mononitride (UN) is being considered as a reactor fuel for nuclear thermal propulsion. To avoid or reduce the dissociation of UN at the high temperatures needed, embedding it in a metallic matrix (cermet) has been proposed. To assess the viability of this concept, hot hydrogen testing of tungsten-coated UN kernels embedded in a Mo-30 wt% W (Mo30W) alloy matrix has been performed at temperatures from 1800°C to 2300°C. Both the isolated kernels and kernels consolidated by spark plasma sintering in the Mo30W matrix were tested. In addition to direct observations and mass loss measurements, the samples were analyzed by X-ray diffraction (XRD) and scanning electron microscopy (SEM)/energy dispersive X-ray spectroscopy (EDS) after each run. The decomposition of UN started at 1800°C despite the coating and matrix, and increased at 2000°C. Uranium seeped through the tungsten grain boundaries of the coating at all temperatures. The consolidated sample expanded irregularly at 2000°C through the formation of voids, and SEM/EDS analysis showed uranium-containing veins in the matrix consisting of U 2 Mo according to the XRD data. The observed pore generation at 2000°C was explained by the formation of water vapor from residual oxides and diffused hydrogen. At 2200°C and above, both the kernels and the consolidated samples melted through the formation of uranium or low–melting point uranium-molybdenum alloys.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

An expanded HST/WFC3 survey of M83: Project overview and targeted supernova remnant search

We present an optical/NIR imaging survey of the face-on spiral galaxy M83, using data from the Hubble Space Telescope Wide Field Camera 3 (WFC3). Seven fields are used to cover a large fraction of the inner disk, with observations in nine broadband and narrowband filters. In conjunction with a deep Chandra survey and other new radio and optical ground-based work, these data enable a broad range of science projects to be pursued. We provide an overview of the WFC3 data and processing and then delve into one topic, the population of young supernova remnants (SNRs). We used a search method targeted toward soft X-ray sources to identify 26 new SNRs. Many compact emission nebulae detected in [Fe II] 1.644 μm align with known remnants and this diagnostic has also been used to identify many new remnants, some of which are hard to find with optical images. We include 37 previously identified SNRs that the data reveal to be <0.''5 in angular size and thus are difficult to characterize from ground-based data. The emission line ratios seen in most of these objects are consistent with shocks in dense interstellar material rather than showing evidence of ejecta. We suggest that the overall high elemental abundances in combination with high interstellar medium pressures in M83 are responsible for this result. Future papers will expand on different aspects of the these data including a more comprehensive analysis of the overall SNR population.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Size Effect of Local Current-Voltage Characteristics of MX 2 Nanoflakes: Local Density of States Reconstruction from Scanning Tunneling Microscopy Experiments

Local current-voltage characteristics for low-dimensional transition-metal dichalcogenides (LDTMD), as well as the reconstruction of their local density of states (LDOS) from scanning tunneling microscopy (STM) experiments, are of fundamental interest and can be useful for advanced applications. Most of the existing models either have limited applicability for complex-shaped LDTMDs (e.g., those based on the Simmons approach) or require solving of an ill-defined integral equation to deconvolute the unknown LDOS (e.g., those based on the Tersoff approach). Using a serial expansion of the Tersoff formulas, we propose a flexible method to reconstruct the LDOS from local current-voltage characteristics measured in STM experiments. We establish a set of key physical parameters, which characterize the tunneling current of a STM-probe–sample contact and the sample LDOS expanded in Gaussian functions. Using a direct variational method coupled with probabilistic analysis, we determine these parameters from the STM experiments for MoS2 nanoflakes with different numbers of layers. The main result is the reconstruction of the LDOS in a relatively wide energy range around the Fermi level, which allows us to gain insight into the local band structure of LDTMDs. The reconstructed LDOS reveal pronounced size effects for the single-layer, two-layer, and three-layer MoS 2 nanoflakes, which we relate to the low dimensionality and strong bending or corrugation of the nanoflakes. We hope that the proposed elaboration of the Tersoff approach, allowing LDOS reconstruction, will be of critical interest for the quantitative description of STM experiments and also of use to better understand the microscopic physical aspects of the surface, strain, and bending contributions to the LDTMDs’ electronic properties.

42 ENGINEERING↗

DOE OSTI2018

Decay of the de Sitter vacuum

The decay rate of the Bunch-Davies state of a massive scalar field in the expanding flat spatial sections of de Sitter space is determined by an analysis of the particle pair creation process in real time. The Feynman definition of particle and antiparticle Fourier mode solutions of the scalar wave equation and their adiabatic phase analytically continued to the complexified time domain show conclusively that the Bunch-Davies state is not the vacuum state at late times. The closely analogous creation of charged particle pairs in a uniform electric field is reviewed and Schwinger’s result for the vacuum decay rate is recovered by this same real time analysis. The vacuum decay rate in each case is also calculated by switching the background field on adiabatically, allowing it to act for a very long time, and then adiabatically switching it off again. In both the uniform electric field and de Sitter cases, the particles created while the field is switched on are verified to be real, in the sense that they persist in the final asymptotic flat zero-field region. In the de Sitter case, there is an interesting residual dependence of the rate on how the de Sitter phase is ended, indicating a greater sensitivity to spatial boundary conditions. The electric current of the created particles in the E-field case and their energy density and pressure in the de Sitter case are also computed, and the magnitude of their backreaction effects on the background field estimated. Finally, possible consequences of the Hubble scale instability of the de Sitter vacuum for cosmology, vacuum dark energy, and the cosmological “constant” problem are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Design Study of a 16-T Block Dipole for FCC

© 2016 IEEE. The Future Circular Collider (FCC) study at CERN is investigating the design of a proton-proton collider with a center of mass energy of 100 TeV and a tunnel circumference of 100 km (FCC-hh). Nb3Sn arc dipoles with 50-mm aperture and 16-T operating field are required for this application. Among the possible magnetic layouts, block coils offer attractive features, in terms of conductor packing, separation between high-field and high-stress locations, use of flat cables, and simpler geometries for windings and parts. In order to assess these potential advantages, the HD series of block-coil models was developed at LBNL. These models achieved fields of 15-16 T in technology tests, and 13-14 T in accelerator relevant configurations, with bore diameters of 36-43 mm. In this paper, we discuss the implications of increasing the bore diameter to 50 mm, which is consistent with the latest FCC-hh design targets. A detailed quench protection analysis is performed using the new coupling-loss-based CLIQ system, expanding the safe parameter space with respect to the traditional approach based on quench heaters. Finally, alternative magnet design options, and further studies required to select among them, are outlined.

Sabbi, Gianluca↗

DOE OSTI2023

Performance of the reconstruction of large impact parameter tracks in the inner detector of ATLAS

Searches for long-lived particles (LLPs) are among the most promising avenues for discovering physics beyond the Standard Model at the Large Hadron Collider (LHC). However, displaced signatures are notoriously difficult to identify due to their ability to evade standard object reconstruction strategies. In particular, the ATLAS track reconstruction applies strict pointing requirements which limit sensitivity to charged particles originating far from the primary interaction point. To recover efficiency for LLPs decaying within the tracking detector volume, the ATLAS Collaboration employs a dedicated large-radius tracking (LRT) pass with loosened pointing requirements. During Run 2 of the LHC, the LRT implementation produced many incorrectly reconstructed tracks and was therefore only deployed in small subsets of events. In preparation for LHC Run 3, ATLAS has significantly improved both standard and large-radius track reconstruction performance, allowing for LRT to run in all events. This development greatly expands the potential phase-space of LLP searches and streamlines LLP analysis workflows. This paper will highlight the above achievement and report on the readiness of the ATLAS detector for track-based LLP searches in Run 3.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Prepared Statement of Dr. John Sarrao, Principal Associate Director, Science, Technology & Engineering, Los Alamos National Laboratory

Los Alamos has a 75 -year tradition of solving complex national security challenges using an interdisciplinary, team-based approach, providing solutions to decision makers. Our work in infrastructure analysis and grid research exemplifies this approach and includes our role in the National Infrastructure Simulation and Analysis Center supported by the Department of Homeland Security. Further, exercising and expanding our capabilities in these areas directly contributes to the successful performance of our core mission in stewarding the United States’ nuclear deterrent.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2014

Large Scale Computing and Storage Requirements for Basic Energy Sciences: Target 2017. Report of the NERSC Requirements Review Conducted October 8–9, 2013, Gathersburg, MD

The National Energy Research Scientific Computing Center (NERSC) is the primary computing center for the DOE Office of Science, serving approximately 5,000 users working on some 700 projects that involve nearly 600 codes in a wide variety of scientific disciplines. In addition to large-scale computing and storage resources NERSC provides support and expertise that help scientists make efficient use of its systems. The latest review revealed several key requirements, in addition to achieving its goal of characterizing BES computing and storage needs. high-level findings are: 1) Scientists will need access to significantly more computational and storage resources to achieve their goalds and reach BES research objectives; 2) Users will need assistance from NERSC to prepare for Cori (NERSC-8) and follow-on manycore systems; 3) Research teams need to run complex jobs of many different types and scales; 4) BES is a leader in innovative use of HPC and requires a diverse set of resources and services from NERSC; and 5) BES facilities need computational analysis and data storage resources beyond what they can provide. This report expands upon these key points and add others. The results are based upon representative samples, called "case studies," of the needs of science teams within BES. The case study topics were selected by the NERSC meeting coordinators and BES program managers to represent the BES production computing workload. Prepared by BES workshop participants, the case studies contain a summary of science goals, methods of solution, current and future computing requirements, and special software and support needs. Also included are strategies for computing in the highly parallel "many-core" environment that is expected to dominate HPC architectures over the next few years.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Potential Academic Research Topics of National Security Relevance

Since even before its establishment as an independent national security laboratory in 1949, Sandia has been devoted to an overarching mission of developing advanced technologies for global peace. These technologies have taken a variety of forms, and they exist in and must address an ever-changing global security environment. An understanding of that global security environment and its possible or likely evolution is therefore critical to ensuring that Sandia can maintain its focus on strategic technology investments that will benefit the nation in the next 20- 30 years. Sandia sustains multiple Systems Analysis organizations whose responsibility includes maintaining an understanding of the global security environment as it applies across multiple mission domains. The topics below include two from Sandia's emerging threats and biodefense mission, three with relevance to Sandia's cyber defense mission, and four of particular but not exclusive relevance to Sandia's nuclear deterrence mission. All are intended to spur independent academic thought that could assist Sandia as well as the broader national security community in anticipating and adapting to a continually changing world. Sandia anticipates periodic interactions between Sandia Systems Analysis staff and SciPol Scholars Program faculty and students who choose to expand upon these topics in order to provide opportunities for feedback and communication throughout 2020-2021.

54 ENVIRONMENTAL SCIENCES↗