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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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At least 595 records · Page 33

Machine learning of high dimensional data on a noisy quantum processor

Abstract Quantum kernel methods show promise for accelerating data analysis by efficiently learning relationships between input data points that have been encoded into an exponentially large Hilbert space. While this technique has been used successfully in small-scale experiments on synthetic datasets, the practical challenges of scaling to large circuits on noisy hardware have not been thoroughly addressed. Here, we present our findings from experimentally implementing a quantum kernel classifier on real high-dimensional data taken from the domain of cosmology using Google’s universal quantum processor, Sycamore. We construct a circuit ansatz that preserves kernel magnitudes that typically otherwise vanish due to an exponentially growing Hilbert space, and implement error mitigation specific to the task of computing quantum kernels on near-term hardware. Our experiment utilizes 17 qubits to classify uncompressed 67 dimensional data resulting in classification accuracy on a test set that is comparable to noiseless simulation.

97 MATHEMATICS AND COMPUTING↗

Efficient monolithic all-perovskite tandem solar modules with small cell-to-module derate

All-perovskite tandem solar modules are promising to reduce the cost of photovoltaic systems with their high efficiency and solution fabrication, but their sensitivity to air still imposes a great challenge. Here a hot gas-assisted blading method is developed to accelerate the perovskite solidification, forming compact and thick narrow bandgap (NBG) perovskite films. Adding a reduction agent into NBG films followed by a short period of air exposure and a post-fabrication storage surprisingly increases carrier recombination lifetime and enables laser scribing in ambient conditions without obvious loss of device performance. This combination suppresses tin and iodide oxidation and forms a thin SnO 2 layer on the NBG film surface. Monolithic all-perovskite tandem solar modules showed a champion efficiency of 21.6% with a 14.3 cm 2 aperture area, corresponding to an active area efficiency of 23.0%. Lastly, the very small cell-to-module derate of 6.5% demonstrates the advantage of a tandem monolithic structure for solar modules.

14 SOLAR ENERGY↗

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

Reaction times, activation energies, branching ratios, yields, and many other quantitative attributes are important for precise organic syntheses and generating detailed reaction mechanisms. Often, it would be useful to be able to classify proposed reactions as fast or slow. However, quantitative chemical reaction data, especially for atom-mapped reactions, are difficult to find in existing databases. Therefore, we used automated potential energy surface exploration to generate 12,000 organic reactions involving H, C, N, and O atoms calculated at the ω B97X-D3/def2-TZVP quantum chemistry level. We report the results of geometry optimizations and frequency calculations for reactants, products, and transition states of all reactions. Additionally, we extracted atom-mapped reaction SMILES, activation energies, and enthalpies of reaction. We believe that this data will accelerate progress in automated methods for organic synthesis and reaction mechanism generation—for example, by enabling the development of novel machine learning models for quantitative reaction prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluation of current density measurement methods for high-current, low-beta electron beams

Recent current density measurements with a low-beta electron beam (β=0.5-0.75) are strongly affected by electron scatter and Cherenkov limits. These invasive measurements are heavily influenced by the electron energy and the intercepting material properties: density, index of refraction, and atomic number. We evaluate various measurement methods, including x-ray scintillation and Cherenkov emission. To optimize the x-ray scintillation technique for this energy regime, metal foils of differing atomic number (Z) and thickness were placed upstream of a scintillation screen. We have selected Cherenkov emitters, based on a material refractive index, in order to differentiate the contributions from electron scatter and produced fluorescence, Cherenkov emission, and total internal reflection. The observed distributions for both approaches are verified through MCNP6®. Additionally, the simulations provide insight as to what physical processes dominate the measured distribution. We conclude by determining the limits and optimal measurement range for each measurement technique.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Cross sections for the formation of Rb84m,g, Rb83, and Rb82m in Sr86(d,x) reactions up to deuteron energies of 49 MeV: Competition between α-particle and multinucleon emission processes

Cross sections of Sr86(d,x) reactions leading to the products Rb84m,g, Rb83, and Rb82m were measured by the stacked-sample activation technique up to deuteron energies of 49 MeV. Nuclear model calculations were performed using the codes talys and empire, which combine the statistical, precompound, and direct interaction components. In all cases, the empire results were much higher than the talys calculation. Fairly good agreement was obtained between measured data and the talys calculation after some optimization of the input model parameters. Insight into competition between α-particle and multinucleon emission in the Y88 compound-nucleus system was also gained.

59 ≤ A ≤ 89↗

Correlation of Diffusion Limited Oxidation to Color Difference in Accelerated Aging of Electrical Cable Insulation

Diffusion limited oxidation (DLO) as a phenomenon has complicated material lifetime predictions from accelerated aging studies. Many methods to analyze DLO have been developed in recent years. However, an analytical tool for high throughput and low-cost analysis of DLO affected samples remains absent from the literature. Color differences in polymers exposed to oxidative conditions have recently been observed and correlated to increased concentrations of oxidation products. Herein, total color difference was utilized to rapidly quantify DLO in ethylene propylene rubber (EPR) polymeric cable insulation specimens. Insulation specimens were aged at 121 °C, 136 °C, 150 °C, and 165 °C and a 10% ?E*ab difference between the specimen edge and specimen center was used as the threshold for DLO. Based on these specifications DLO was observed in EPR insulation specimen at temperatures of 136 °C and above, with an increasing degree of DLO observed as the time of exposure increased. The method presented in this work represents a quantitative and high-throughput method for the investigation of DLO with a low cost barrier for entry.

diffusion limited oxidation, DLO, nuclear, electri↗

Uncertainty Quantification of Metal Additive Manufacturing Processing Conditions Through the use of Exascale Computing

Metal additive manufacturing (AM) is a disruptive manufacturing technology that opens the design space for parts outside those possible from traditional manufacturing methods. In order to accelerate industry and R&D needs to certify AM parts, the Exascale Additive Manufacturing project (ExaAM) has developed a suite of exascale-ready computational tools to model the process-to-structure-to-properties (PSP) relationship for additively manufactured metal components. One such tool is an uncertainty quantification (UQ) pipeline to quantify the effect that uncertainty in processing conditions has on local mechanical responses. We present an overview of this pipeline and its required simulation and workflow codes. Using the Oak Ridge National Laboratory’s (ORNL) exascale computer, Frontier, we utilize this pipeline to cross multiple length and time scales to predict the local mechanical response of a location within a complex AM bridge part, AMB2018-01 produced by the National Institute of Standards and Technology (NIST) as part of their 2018 AM-Bench test series. Our results are then compared to experimental mechanical tests of parts from the NIST build to quantify the error in the ExaAM UQ workflow.

Carson, Robert↗

Continuous removal of fission products from molten-salt-fueled reactors

A method based on separation of volatilized molten salt (MS) components, including by mass, is being developed to extract fission products (FPs) from operating molten-salt reactors. The initial application of this method is for accelerator-driven subcritical reactors fueled by (fluorinated molten salt) spent nuclear fuel (UNF) from any past, present, or future reactor. The actinides remain in the subcritical reactor to produce profitable energy and be transmuted while the extracted FPs can be buried without long-lived actinides such that a geologic repository is not necessarily needed to close the nuclear fuel cycle. By removing neutron-absorbing FPs and operating sub-critically, where the restrictive link between operation and criticality is broken, it is possible to envision complete burnup of the UNF fuel. The game-changing feature of continuously processing the molten salt inside the reactor while the reactor operates eliminates the need for a separate reprocessing plant. This feature also simultaneously improves the neutronics of the reactor, increasing the burnup of the fuel and extending its useful life for generating energy. Nuclear nonproliferation and need for geologic repositories are addressed by keeping actinides inside the reactor containment until they are consumed. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Accelerated Discovery of Solar Thermochemical Hydrogen Production Materials via High-Throughput Computational and Experimental Methods

In this project, combinatorial synthesis and testing methods were combined with high-throughput materials theory calculations to greatly accelerate the discovery of thermodynamically suitable candidates for green hydrogen production via a two-stage solar thermochemical water splitting (STCH) process. Over the course of the project, more than 8000 quinary and higher oxide compositions were computationally screened for STCH viability, and detailed stability calculations were performed for more than 30 of the most promising identified compositional archetypes. As a result, three new STCH capable compositional families were discovered and experimentally verified. The first, Ce x Sr 2-x MnO 4 (CSM), represents the first known Ruddlesden-Popper compound to show STCH activity, and thus demonstrates that perovskite-related structures may hold promise for this application. The second family, Sr 1-x Ce x MnO 3 (SCM), is the simple perovskite sister-analog to CSM. Sr 0.7 Ce 0.3 MnO 3 (SCM30), a member of this compositional family, was found to produce the highest hydrogen yields of any compound tested in this project, exceeding the end of project milestone target of > 150 μmol H 2 /gram oxide at a reduction temperature of 1350 °C, although only at steam-to-hydrogen ratios greater than 1000:1. Finally, we proved that a third novel Sr-and Mn-containing family, Sr 1-x Ca x Ti 1-y Mn y O 3 (SCTM), which was identified by Materials Project tools, also splits water. The behavior of the SCTM system was found to be similar to the previously discovered Sr 1-x La x Al 1-y Mn y O 3 (SLMA) family, albeit with lower H 2 yields. Across the three thrusts of the project (computational, combinatorial, and bulk testing), five journal articles were published. As part of Program End Analysis and Data Dissemination, relevant data used for the publications was uploaded to the HydroGEN Data Hub for public access, and in certain cases, results were added to public materials databases.

08 HYDROGEN↗

Modeling and Simulation Development Pathways to Accelerating KP-FHR Licensing (Final Report)

This project assembles a strong U.S. industry and national laboratory team to complete scope of work. Kairos Power (KP), headquartered in Alameda, CA, is the leader of this effort and has built an internal team of highly competent engineers and managers with extensive combined experience in nuclear power, conventional power, product development, and licensing. INL, ANL, and LANL bring unique capabilities in advanced reactor R&D and licensing. The project funding source is the result of FOA No. 0001817, U. S. Industry Opportunities for Advanced Nuclear Technology Development. There has been on-going work and this Access Cooperative Research and Development Agreement (CRADA) will cover the remaining work scope of FOA 0001817. KP is implementing innovative strategies that can reduce the cost and accelerate the initial demonstration of the Kairos Power Fluoride-salt-cooled, High-temperature Reactor (KP-FHR) to meet the needs of the U.S. electricity market by 2030. Licensing of the KP-FHR could be significantly accelerated using advanced computing methods with sufficient predictive capabilities to be able to extrapolate potential response of the structure in different scenarios. However, currently used computational methods heavily rely on empirical fits and cannot be used for extrapolation. The scope focuses on improving the modeling capability in the NEAMS Grizzly structural mechanics code and the NEAMS BISON fuel performance code and the NEAMS SAM systems analysis code. This work leverages the expertise and know-how gathered in three DOE National Laboratories – INL, ANL, and LANL.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Real-Time Neuromorphic Processing of Spatiotemporal Data for Scientific Discovery

Spiking Neural Networks (SNNs) are brain-inspired computing models incorporating unique temporal dynamics and event-driven processing. Rich dynamics in both space and time offer great challenges and opportunities for efficient processing of sparse spatiotemporal data compared with conventional artificial neural networks (ANNs). Under this context, the goal of this project is to develop spiking neural network based neuromorphic computing to enable energy-efficient real-time learning and processing of spatiotemporal data. This report summarizes the key results on network architecture design, training methods, and SNN hardware acceleration achieved under this project, demonstrating the promise of spiking neural networks.

97 MATHEMATICS AND COMPUTING↗

Cyclotron production of 43Sc and 44gSc from enriched 42CaO, 43CaO, and 44CaO targets

Introduction: 43 Sc and 44g Sc are both positron-emitting radioisotopes of scandium with suitable half-lives and favorable positron energies for clinical positron emission tomography (PET) imaging. Irradiation of isotopically enriched calcium targets has higher cross sections compared to titanium targets and higher radionuclidic purity and cross sections than natural calcium targets for reaction routes possible on small cyclotrons capable of accelerating protons and deuterons. Methods: In this work, we investigate the following production routes via proton and deuteron bombardment on CaCO 3 and CaO target materials: 42 Ca(d,n) 43 Sc, 43 Ca(p,n) 43 Sc, 43 Ca(d,n) 44g Sc, 44 Ca(p,n) 44g Sc, and 44 Ca(p,2n) 43 Sc. Radiochemical isolation of the produced radioscandium was performed with extraction chromatography using branched DGA resin and apparent molar activity was measured with the chelator DOTA. The imaging performance of 43 Sc and 44g Sc was compared with 18 F, 68 Ga, and 64 Cu on two clinical PET/CT scanners. Discussion: The results of this work demonstrate that proton and deuteron bombardment of isotopically enriched CaO targets produce high yield and high radionuclidic purity 43 Sc and 44g Sc. Laboratory capabilities, circumstances, and budgets are likely to dictate which reaction route and radioisotope of scandium is chosen.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Clearing a Path to Commercialization of Marine Renewable Energy Technologies Through Public–Private Collaboration

Governments are increasingly turning toward public–private partnerships to bring industry support to improving public assets or services. Here, we describe a unique public–private collaboration where a government entity has developed mechanisms to support public and private sector advancement and commercialization of monitoring technologies for marine renewable energy. These support mechanisms include access to a range of skilled personnel and test facilities that promote rapid innovation, prove reliability, and inspire creativity in technology development as innovations move from concept to practice. The ability to iteratively test hardware and software components, sensors, and systems can accelerate adoption of new methods and instrumentation designs. As a case study, we present the development of passive acoustic monitoring technologies customized for operation in energetic waves and currents. We discuss the value of testing different systems together, under the same conditions, as well as the progression through different test locations. The outcome is multiple, complementary monitoring technologies that are well suited to addressing an area of high environmental uncertainty and reducing barriers to responsible deployment of low-carbon energy conversion systems, creating solutions for the future.

16 TIDAL AND WAVE POWER↗

ImpactX v0.1

ImpactX is the next generation of the IMPACT-Z code. It is a s-based simulation code for modeling intense beams in particle accelerators using symplectic tracking methods and includes collective effects. It is multi-node parallel and supports modern compute hardware such as GPUs, modern algorithms such as mesh-refinement and realistic geometries (embedded boundaries).

Huebl, Axel↗

A study of rapid engine response systems for an advanced high subsonic, long range commercial aircraft

A dynamic model representing the characteristics of an advanced technology study engine (1985 certification time period) was constructed and programmed on an analogue/digital computer. This model was then exercised to study and evaluate a large number of techniques, singly and in combination, to improve engine response. Several effective methods to reduce engine accelerating time are identified.

Barber, J. H.↗