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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 OSTI2016

WE-DE-BRA-07: Megavoltage Spectral Imaging with a Layered Detector

Purpose: The aim of the current work is to investigate the feasibility of megavoltage spectral imaging using a multiple layered detector for enhancement of low contrast detectability through material segmentation and discrimination (such as bone, markers and metal implants). Potentially the technique can be applied to improve detection and reduce dose in Megavoltage Cone Beam Computed Tomography (MV-CBCT). Methods: Experiments were performed with a prototype multi-layer imager (MLI) which has higher detective efficiency and lower noise characteristics than conventional Electronic Portal Imaging Devices (EPIDs). Images of a solid water phantom were acquired at 2.5 MV, 6MV and 6MV without flattening filter (FFF). The following materials were placed within a stack of solid water: aluminum, copper and gold. Material separation was assessed based on Contrast-to-Noise Ratio (CNR) of the weighted image, formed by a weighted subtraction of the images from two layers of the MLI. A range of weighting factors were investigated for material separation. Results: CNR can be minimized for each material by appropriate selection of the subtraction weighting factor. This is equivalent to a selective subtraction of specific materials from the image. Using multiple layers simultaneously also decreases the dose requirement and removes any registration errors. The minimum CNR for aluminum, copper and gold at the weighted image formed with 2.5MV was obtained at weighting factors equal to 0.92, 0.76 and 0.64 respectively. The corresponding values at 6MVFFF were 0.99, 0.92 and 0.78 respectively. Conclusion: In the current work, an MV spectral imaging feasibility study was attempted using a novel multi-layer prototype EPID imager. Initial results suggest that material separation based on spectral differences between different layers is possible. This spectral imaging technique has potential advantages in MV-CBCT for real-time target tracking, patient set-up imaging and adaptive radiotherapy. The project was supported, partially, by a grant from Varian Medical Systems, Inc., and Award No. R01CA188446-01 from the National Cancer Institute. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Cancer Institute or the National Institutes of Health.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Zero-energy bound states in the high-temperature superconductors at the two-dimensional limit

Majorana zero modes (MZMs) that obey the non-Abelian statistics have been intensively investigated for potential applications in topological quantum computing. The prevailing signals in tunneling experiments “fingerprinting” the existence of MZMs are the zero-energy bound states (ZEBSs). However, nearly all of the previously reported ZEBSs showing signatures of the MZMs are observed in difficult-to-fabricate heterostructures at very low temperatures and additionally require applied magnetic field. Here, by using in situ scanning tunneling spectroscopy, we detect the ZEBSs upon the interstitial Fe adatoms deposited on two different high-temperature superconducting one-unit-cell iron chalcogenides on SrTiO 3 (001). The spectroscopic results resemble the phenomenological characteristics of the MZMs inside the vortex cores of topological superconductors. Our experimental findings may extend the MZM explorations in connate topological superconductors toward an applicable temperature regime and down to the two-dimensional (2D) limit.

Science & Technology - Other Topics↗
DOE OSTI2022

Low-temperature mineralization of perfluorocarboxylic acids

Per- and polyfluoroalkyl substances (PFAS) are persistent, bioaccumulative pollutants found in water resources at concentrations harmful to human health. Whereas current PFAS destruction strategies use nonselective destruction mechanisms, we found that perfluoroalkyl carboxylic acids (PFCAs) could be mineralized through a sodium hydroxide–mediated defluorination pathway. PFCA decarboxylation in polar aprotic solvents produced reactive perfluoroalkyl ion intermediates that degraded to fluoride ions (78 to ~100%) within 24 hours. The carbon-containing intermediates and products were inconsistent with oft-proposed one-carbon-chain shortening mechanisms, and we instead computationally identified pathways consistent with many experiments. Degradation was also observed for branched perfluoroalkyl ether carboxylic acids and might be extended to degrade other PFAS classes as methods to activate their polar headgroups are identified.

Science & Technology - Other Topics↗
DOE OSTI2025

ATTNChecker: Highly-Optimized Fault Tolerant Attention for Large Language Model Training

Large Language Models (LLMs) have demonstrated remarkable performance in various natural language processing tasks. However, the training of these models is computationally intensive and susceptible to faults, particularly in the attention mechanism, which is a critical component of transformer-based LLMs. In this paper, we investigate the impact of faults on LLM training, focusing on INF, NaN, and near-INF values in the computation results with systematic fault injection experiments. We observe the propagation patterns of these errors, which can trigger non-trainable states in the model and disrupt training, forcing the procedure to load from checkpoints. To mitigate the impact of these faults, we propose ATTNChecker, the first Algorithm-Based Fault Tolerance (ABFT) technique tailored for the attention mechanism in LLMs. ATTNChecker is designed based on fault propagation patterns of LLM and incorporates performance optimization to adapt to both system reliability and model vulnerability while providing lightweight protection for fast LLM training. Evaluations on four LLMs show that ATTNChecker on average incurs on average 7% overhead on training while detecting and correcting all extreme errors. Compared with the state-of-the-art checkpoint/restore approach, ATTNChecker reduces recovery overhead by up to 49×.

Liang, Yuhang [University of Alabama - Birmingham]↗
DOE OSTI2022

Analytic error analysis of cross section interpolation methods in nodal diffusion codes - I : Theory

This paper discusses two cross section interpolation methods commonly found in popular nodal codes; the partial derivatives and multiple tables models. The motivation for choosing a model, and thus a case matrix structure, is a trade off between accuracy and computational cost. Due to decades of experience, there are default structures that are sufficient for current light water reactor analysis. However, this is not necessarily the case for advanced reactor designs. Therefore, it is advantageous to understand the sources of error in cross section interpolation models so that the quality of a case matrix may be improved. A mathematical framework for these models is presented in this work that provides a more rigorous connection between the nuclear engineering field's cross section interpolation methods and the broader mathematical field of function approximation. The two cross section models examined in this paper were found to utilize Lagrange interpolation and are a subset of Lagrange tensor products. Classical results of Lagrange polynomial error analysis were then applied to the partial derivative and multiple tables models to derive expressions for the total point-wise error. The analytical results classify the total error into two parts: the model form error and interpolation error. Finally, based on our observations, a better foundation for improving the quality of a case matrix is proposed. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Design, Testing and Modeling of the Direct Reactor Auxiliary Cooling System for AHTRs

The principal objective of this research is to test and model the heat transfer performance and reliability of the Direct Reactor Auxiliary Cooling System (DRACS) for AHTRs. In addition, component testing of fluidic diodes is to be performed to examine the performance and viability of several existing fluidic diode designs. An extensive database related to the thermal performance of the heat exchangers involved will be obtained, which will be used to benchmark a computer code for the DRACS design and to evaluate and improve, if needed, existing heat transfer models of interest. The database will also be valuable for assessing the viability of the DRACS concept and benchmarking any related computer codes in the future. The experience of making a liquid fluoride salt test facility available, with lessons learned, will greatly benefit the development of the Fluoride Salt-cooled High-temperature Reactor (FHR) and eventually the AHTR programs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Collaborative Proposal. Development of an Isotope-Enabled CESM for Testing Abrupt Climate Changes

We have made significant landmarks in our proposed work in the last 4 years (3 years plus 1 year of no cost extension). We have developed the simulation capability of the major isotopes in CESM. In particular, we have completed the implementation of the stable water isotopes (δ 18 O, δD) into the components for the atmosphere, ocean, land surface, runoff transport, sea ice, and coupler. In addition, the carbon isotopes (abiotic and biotic radiocarbon, δ 13 C) have been implemented into the CESM ocean and land models, and long spinup simulations have been completed (Jahn et al., 2015). Furthermore, we have added abiotic Neodymium to the CESM ocean model as a tracer of ocean circulation, also measured by the proxy data community. Fullycoupled simulations with the stable water isotopes and ocean radiocarbon are currently being run for the preindustrial and also the Last Glacial Maximum. We have secured 19 million core-hours on the NWSC Yellowstone supercomputer for 12 months. Together with some CESM Paleoclimate Working Group CSL Yellowstone core hours, we are guaranteed sufficient computing for the spin-up experiments and deglaciation simulations for 21 to 15ka.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Final Technical Report: Using Solid Particles as Heat Transfer Fluid for use in Concentrating Solar Power (CSP) Plants

In today’s industrial economy, energy consumption has never been higher. Over the last 15 years the US alone has consumed an average of nearly 100 quadrillion BTUs per year [21]. A need for clean and renewable energy sources has become quite apparent. The SunShot Initiative is an ambitious effort taken on by the United States Department of Energy that targets the development of solar energy that is cost-competitive with other methods for generating electricity. Specifically, this work is concerned with the development of concentrating solar power plants (CSPs) with granular media as the heat transfer fluid (HTF) from the solar receiver. Unfortunately, the prediction of heat transfer in multiphase flows is not well understood. For this reason, our aim is to fundamentally advance the understanding of multiphase heat transfer, particularly in gas-solid flows, while providing quantitative input for the design of a near black body receiver (NBB) that uses solid grains (like sand) as the HTF. Over the course of this three-year project, a wide variety of contributions have been made to advance the state-of-the art description for non-radiative heat transfer in dense, gas-solid systems. Comparisons between a state-of-the-art continuum heat transfer model and discrete element method (DEM) simulations have been drawn. The results of these comparisons brought to light the limitations of the continuum model due to inherent assumptions in its derivation. A new continuum model was then developed for heat transfer at a solid boundary by rigorously accounting for the most dominant non-radiative heat transfer mechanism (particle-fluid-wall conduction). The new model is shown to be in excellent agreement with DEM data and captures the dependence of heat transfer on particle size, a dependency that previous continuum models were not capable of. DEM and the new continuum model were then employed to model heat transfer in a variety of receiver geometries. The results provided crucial feedback on the efficiency and feasibility of various designs. Namely, a prototype design consisting of an array of heated hexagonal tubes was later supplanted by a vertical conduit with internal baffles. Due to low solids heat transfer on the bottom faces of the hexagonal tubes in the prototype, the predicted wall temperature gradients exceeded the design limitations. By contrast, the vertical conduit can be constructed to continually force particle-wall contacts, and thus, result in more desirable solids heat transfer and wall temperature gradients. Finally, a new heat flux boundary condition was developed for DEM simulations to assess the aforementioned wall temperature gradients. The new boundary condition advances current state-of-the-art techniques by allowing the heat fluxes to each phase to vary with space and time while the total flux remains constant. Simulations with the new boundary condition show that the total boundary heat flux is in good agreement with the imposed total boundary heat flux. While the methods we have utilized here are primarily numerical and fundamental by nature, they offer some key advantages of: (i) being robust and valid over a large range of conditions, (ii) able to quickly explore large parameter spaces, and (iii) aid in the construction of experiments. We have ultimately leveraged our computational capabilities to provide feedback on the design of a CSP which possesses great potential to become a cost effective source of clean and renewable electricity. Overall, ensuring that future energy demands are met in a responsible and efficient manner has far reaching impacts that span both ecologic and economic concerns. Regarding logistics, the project was successfully re-negotiated after the go/no-decisions of Years 1 and 2. All milestones were successfully completed.

14 SOLAR ENERGY↗
DOE OSTI2016

R-X Modeling Figures

This document contains figures that will be included in an ORNL final report that details computational efforts to model an irradiation experiment performed on the Godiva IV critical assembly. This experiment was a collaboration between LANL and ORNL.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

A Study of Particle Beam Spin Dynamics for High Precision Experiments

In the search for physics beyond the Standard Model, high precision experiments to measure fundamental properties of particles are an important frontier. One group of such measurements involves magnetic dipole moment (MDM) values as well as searching for an electric dipole moment (EDM), both of which could provide insights about how particles interact with their environment at the quantum level and if there are undiscovered new particles. For these types of high precision experiments, minimizing statistical uncertainties in the measurements plays a critical role. \\ \indent This work leverages computer simulations to quantify the effects of statistical uncertainty for experiments investigating spin dynamics. In it, analysis of beam properties and lattice design effects on the polarization of the beam is performed. As a case study, the beam lines that will provide polarized muon beams to the Fermilab Muon \emph{g}-2 experiment are analyzed to determine the effects of correlations between the phase space variables and the overall polarization of the muon beam.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Report for 2.2.1 Task 3: Develop and Document an Advanced Human System Interface for the Generic Pressurized Water Reactor Simulator

The report explains the development of four new Operator Work Displays (OWDs). The work is performed for Idaho National Laboratory (INL) by the Institute for Energy Technology (IFE). The OWDs are implemented, and initially tested at the Generic Pressurized Water Reactor (gPWR) simulator in HAlden Man Machine LABoratory (HAMMLAB). The OWDs are designed to bridge the gap between large overview displays and detailed operator workstation displays. The report presents their design rationale, which stem from: human factors findings, industrial standards and guidelines and research into visual perception for computer displays. The report presents initial experiences using the OWDs, and topics for further work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

JAQAL Exemplars Highlight Slide

Simulated previous quantum chemistry experiments using JAQAL (Just Another Quantum Assembly Language), matching expected results. Lays the groundwork for QSCOUT (Quantum Scientific Computing Open User Testbed) users to conduct their own quantum experiments, and tests the capabilities of the JAQAL language.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

2021 Supercomputer Institute Outbrief [Slides]

An ideal early career candidate for the HPC division is one who has a bachelor’s degree in a related field and experience with concepts of high performance computing. Most programs do not provide a good background on the systems side of HPC in their undergraduate curricula. We are competing for the same candidates that large tech companies are interested in and recruiting into a field that isn’t on the radar of many undergrads.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Operational and Mission Highlights: A Monthly Summary of Top Achievements September 2021

Laboratory personnel working on a years-long Confinement Vessel Disposition (CVD) Project at the Chemistry and Metallurgy Research (CMR) facility recently shipped its first vessel after closing the emptying and dispositioning portion of the project in 2020. During the 1970s and 1980s, the Laboratory conducted experiments that produced data used in computer modeling. Scientists used these models to evaluate the performance of nuclear weapons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Exploring and Embracing Heterogeneity in Atomically Thin Energy Materials

Atomically thin semiconductors offer extraordinary opportunities for the manipulation of charge carriers, many-body optical excitations, quantum light emitters, and non-charge based quantum numbers. Confinement and reduced dielectric screening in these two-dimensional (2D) materials give rise to large characteristic energies so that many-body and quantum effects are important even at room temperature. Optical excitations in extended homogeneous areas have been investigated intensely, albeit mostly focusing on a limited set of materials, particularly transition metal dichalcogenides. Much less understood are light-matter interactions for other classes of 2D semiconductors, as well as effects that arise in heterogeneous materials, either near naturally occurring defects, impurities, edges and grain boundaries, or as a result of intentional interface formation in heterostructures. Addressing such systems experimentally involves significant challenges: Understanding the atomistic growth mechanisms of 2D semiconductors, so that novel systems with designed properties, specific ‘imperfections’, or controlled interfaces can be realized; and probing of local excitations at scales that match the relevant (micrometer to nanometer) length scales in heterogeneous materials. In this research project, we addressed these challenges by harnessing quantitative in-situ microscopy to study the growth of 2D and layered semiconductors and heterostructures, combined with local spectroscopic measurements of quasiparticles excited at the nanometer scale. An integral part of the research has been the development of novel experimental approaches, both for in-situ microscopy of synthesis and for nanometer-scale spectroscopy. In particular, advanced techniques were developed for cathodoluminescence in scanning transmission electron microscopy (STEM-CL) where a nanometer-focused electron beam is used to locally excite electron-hole pairs, excitons, as well as propagating hybrid light-matter modes such as exciton-polaritons. Experiments were guided and analyzed via computations of structure, chemistry, and excitation spectra. The particular materials focus has been on group IV chalcogenides, a family of less explored 2D/layered semiconductors whose diversity in crystal structure and properties promises access to novel materials architectures and the discovery of phenomena that can support emerging technology needs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Low Fuel Convergence Path to Inertial Confinement Fusion on the National Ignition Facility (Final Report)

After a decade of trying, the grand challenge problem of achieving hot spot ignition on NIF has not been achieved using indirect-drive of a high-convergence single shell capsule inside a hohlraum. Here, the alternate concept of obtaining volume-like ignition of liquid DT fuel via multi-shell implosion using laser polar direct drive (PDD) on NIF was assessed through theoretical analysis, computer simulation, fabrication development and implosion experiments on both the Laboratory for Laser Energetics’ (LLE) Omega laser and the National Ignition Facility (NIF). This research has shown that multi-shell ignition has merit and should be further advanced by the National ICF Program to determine its ultimate limitations for achieving ignition on NIF.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Tailoring Carbide Dispersed Steels: A Path to Increased Strength and Hydrogen Tolerance

The use of transition metal carbides is reported for use as a hydrogen trapping mechanism for ferritic and austenitic steel materials. The program combined computational modeling and simulations to guide experiments towards candidate metal carbide traps, both for interfacial and interior trapping. It was found that interfacial trapping is less effective than interior trapping, with the group IVB transition metal carbides being the most effect internal traps with a loss of carbon. The sub-stoichiometric rocksalt structure accommodate the hydrogen atoms in its octahedral interstices. Using percolation theory, carbon loss of approximately 25% or more was sufficient to ensure an interconnected network of vacancies for such trapping from the surface to the internal sites within the carbide. Using this as a guide, the program developed a means to provide a uniform dispersion of ZrC nanoparticles with either Fe or 304L micron-scale powders which was then consolidated by direct current sintering. Electrolytic hydrogen diffusivity studies confirmed the reduction of hydrogen diffusion in the matrix with increasing ZrC content, which was a linear response over the sample range studied (0.01 to 1.0 wt.%). The consolidated material was micro-tensile tested in either a non-hydrogen or hydrogen charge condition and compared to a control with no carbides. Additions up to 0.05 wt.% ZrC increased the yield strength with no loss in ductility in either the non-hydrogen or hydrogen tested condition. ZrC concentrations above this amount further increased the yield strength at the expense of ductility. While these samples had a lower absolute ductility value prior to failure, the relative change in ductility between the non-hydrogen and hydrogen charge states was less for the carbides than that of the control. Metal-rich ZrC nanoparticles were fabricated through a conformal coating process yielding ZrC0.66 particles that were then incorporated into a metal matrix. Notch fatigue testing in a hydrogen environment was conducted where the number of cycles to failure was found to be less in the control than that of the carbide addition. However, the spread in experimental data and the number of samples tested limits a conclusive outcome based on defects noticed in the gauge section of all the powder processed samples. The collective outcomes of this report provide further insight into the mechanisms by which carbides act as hydrogen traps; a means to process such carbides through powder metallurgy; and their associated mechanical performance in either a non-hydrogen or hydrogen-charged condition.

08 HYDROGEN↗
DOE OSTI2024

Material Control and Accounting for Liquid-Fueled Molten Salt Reactors: Material Control and Holdup Considerations

The US Nuclear Regulatory Commission (NRC) will likely require license applicants for liquid-fueled molten salt reactors (MSRs) with circulating fuel to submit a nuclear material control and accounting (MC&A) plan or detailed MC&A program description for the facility. In liquid-fueled MSRs with special nuclear material (SNM) in bulk (i.e., not in discrete items) form and rapidly changing quantities due to fuel transmutation and depletion, using traditional nuclear material accounting methods with material balance evaluations is challenging. In reactors with changing inventories, these expected quantities of SNM must be calculated based on operational parameters. Reducing uncertainties on these expected quantities is challenging in the case of MSRs without decades of operational experience to verify and validate predictive computational codes. Moreover, many areas in MSRs are inaccessible because of high-temperature and high-radiation environments, making measurements challenging.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗