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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Solving Graph Laplacian Systems Through Recursive Bisections and Two-Grid Preconditioning

We present a parallelizable direct method for computing the solution to graph Laplacian-based linear systems derived from graphs that can be hierarchically bipartitioned with small edge cuts. For a graph of size n with constant-size edge cuts, our method decomposes a graph Laplacian in time O(n log n), and then uses that decomposition to perform a linear solve in time O(n log n). We then use the developed technique to design a preconditioner for graph Laplacians that do not have this property. Finally, we augment this preconditioner with a two-grid method that accounts for much of the preconditioner's weaknesses. We present an analysis of this method, as well as a general theorem for the condition number of a general class of two-grid support graph-based preconditioners. Numerical experiments illustrate the performance of the studied methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Summers_FinalReport_ER64408

Elemental mercury, Hg(0) is a contaminant at many DOE sites, especially at Oak Ridge National Laboratory (ORNL) where the spread of spilled Hg and its effects on microbial populations have been monitored for decades. To explore the microbial interactions with Hg, we devised a global proteomic approach capable of directly detecting Hg-adducts of proteins. This technique developed in the facultative anaerobe, Escherichia coli, allows us to identify the proteins most vulnerable to acute exposure to organomercurials phenyl- and ethyl-mercury (as surrogates for the highly neurotoxic methyl-Hg) (Polacco, et al, 2011). We have found >300 such proteins in all metabolic functional groups and cellular compartments; most are highly conserved and can serve as markers for acute Hg exposure (Zink, et al. 2016, in preparation).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Multiscale Capability in Rattlesnake using Contiguous Discontinuous Discretization of Self-Adjoint Angular Flux Equation

In this report, we present a new upwinding scheme for the multiscale capability in Rattlesnake, the MOOSE based radiation transport application. Comparing with the initial implementation of multiscale utilizing Lagrange multipliers to impose strong continuity of angular flux on interface of in-between subdomains, this scheme does not require the particular domain partitioning. This upwinding scheme introduces discontinuity of angular flux and resembles the classic upwinding technique developed for solving first order transport equation using discontinuous finite element method (DFEM) on the subdomain interfaces. Because this scheme restores the causality of radiation streaming on the interfaces, significant accuracy improvement can be observed with moderate increase of the degrees of freedom comparing with the continuous method over the entire solution domain. Hybrid SN-PN is implemented and tested with this upwinding scheme. Numerical results show that the angular smoothing required by Lagrange multiplier method is not necessary for the upwinding scheme.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Manufacturing and Characterization of Ultra Pure Ferrous Alloys Final Report CRADA No. TC02069.0

This CRADA was a.collaborative effort between the Lawrence Livermore National Security LLC (formerly University of California)/Lawrence Livermore National Laboratory (LLNL),and Caterpillar Inc. (CaterpiHar), to further advance levitation casting techniques (developed at the Central Research Institute for Material (CRIM) in St. Petersburg, Russia) for use in manufacturing high purity metal alloys. This DOE Global Initiatives for Proliferation Prevention Program (IPP) project was to develop and demonstrate the levitation casting technology for producing ultra-pure alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Characterization of bandwidth requirements of algorithms for extreme scale science

Technology trends have resulted in widely different rates of improvement in computational throughput as compared to data movement rates in computer systems. With future systems, the cost of data movement through the memory hierarchy is expected to become even more dominant relative to the cost of performing arithmetic operations, both in terms of time and energy. Therefore, optimizing data access costs will become ever more critical in the coming years. However, unlike the well understood model of computational complexity in terms of the number of elementary operations to execute an algorithm, the inherent data-movement complexity of computations is unknown for most algorithms. Given the crucial importance of optimizing data access costs in scalable parallel systems, it is of great interest to develop techniques for understanding the inherent data movement complexity of an algorithm. In this project, we focus on this fundamental and significant problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Hyperspectral Geobotanical Remote Sensing for Monitoring and Verifying CO 2 Containment Final Report CRADA No. TC-2036-02

This collaborative effort was in support of the CO 2 Capture Project (CCP), to develop techniques that integrate overhead images of plant species, plant health, geological formations, soil types, aquatic, and human use spatial patterns for detection and discrimination of any CO 2 releases from underground storage formations. The goal of this work was to demonstrate advanced hyperspectral geobotanical remote sensing methods to assess potential leakage of CO 2 from underground storage. The timeframes and scales relevant to the long-term storage of CO 2 in the subsurface make remote sensing methods attractive. Moreover, it has been shown that individual field measurements of gas composition are subject to variability on extremely small temporal and spatial scales. The ability to verify ultimate reservoir integrity and to place individual surface measurements into context will be crucial to successful long-term monitoring and verification activities. The desired results were to produce a defined and tested procedure that could be easily used for long-term monitoring of possible CO 2 leakage from underground CO 2 sequestration sites. This testing standard will be utilized on behalf of the oil industry.

42 ENGINEERING↗
DOE OSTI2017

Precision Gamma-Ray Branching Ratios for Long-Lived Radioactive Nuclei

Many properties of the high-energy-density environments in nuclear weapons tests, advanced laser-fusion experiments, the interior of stars, and other astrophysical bodies must be inferred from the resulting long-lived radioactive nuclei that are produced. These radioactive nuclei are most easily and sensitively identified by studying the characteristic gamma rays emitted during decay. Measuring a number of decays via detection of the characteristic gamma-rays emitted during the gamma-decay (the gamma-ray branching ratio) of the long-lived fission products is one of the most straightforward and reliable ways to determine the number of fissions that occurred in a nuclear weapon test. The fission products 147 Nd, 144 Ce, 156 Eu, and certain other long-lived isotopes play a crucial role in science-based stockpile stewardship, however, the large uncertainties (about 8%) on the branching ratios measured for these isotopes are currently limiting the usefulness of the existing data [1,2]. We performed highly accurate gamma-ray branching-ratio measurements for a group of high-atomic-number rare earth isotopes to greatly improve the precision and reliability with which the fission yield and reaction products in high-energy-density environments can be determined. We have developed techniques that take advantage of new radioactive-beam facilities, such as DOE's CARIBU located at Argonne National Laboratory, to produce radioactive samples and perform decay spectroscopy measurements. The absolute gamma-ray branching ratios for 147 Nd and 144 Ce are reduced <2% precision. In addition, high-energy monoenergetic neutron beams from the FN Tandem accelerator in TUNL at Duke University was used to produce 167 Tm using the 169 Tm(n,3n) reaction. Fourtime improved branching ratio of 167 Tm is used now to measure reaction-in-flight (RIF) neutrons from a burning DT capsule at NIF [10]. This represents the first measurement of RIF neutrons in any laboratory fusion system, and the magnitude of the signal has important implications for fundamental plasma science and for weapons physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Pressure Induced Phase Transformations in Ceramics

The study of materials with unusual properties offers new insight into structure-property relations as well as promise for the design of novel composites. In this spirit, the PIs seek to (1) understand fundamental mechanical phenomena in ceramics that exhibit pressure-induced phase transitions, negative coefficient of thermal expansion (CTE), and negative compressibility, and (2) explore the effect of these phenomena on the mechanical behavior of composites designed with such ceramics. The broad and long-term goal is to learn how to utilize these unusual behaviors to obtain desired mechanical responses. While the results are expected to be widely applicable to many ceramics, most of the present focus is on silicates, as they exhibit remarkable diversity in structure and properties. Eucryptite, a lithium aluminum silicate (LiAlSiO 4 ), is specifically targeted because it exhibits a pressure-induced phase transition at a sufficiently low pressure to be accessible during conventional materials processing. Thus, composites with eucryptite may be designed to exhibit a novel type of transformation toughening. The PIs have performed a combination of activities that encompass synthesis and processing to control structures, atomistic modeling to predict and understand structures, and characterization to study mechanical behavior. Several materials behavior discoveries were made. It was discovered that small amounts of Zn (as small as 0.1 percent by mol) reverse the sign of the coefficient of thermal expansion of beta-eucryptite from negative to slightly positive. The presence of Zn also significantly mitigates microcracking that occurs during thermal cycling of eucryptite. It is hypothesized that Zn disrupts the Li ordering in beta-eucryptite, thereby altering the thermal expansion behavior. A nanoindentation technique developed to characterize incipient plasticity was applied to examine the initial stages of the pressure induced phase transformation from beta to epsilon-eucryptite and show that the transformation nucleation is related to the motion of the tetrahedral units making up the structure. It was revealed that the conduction of Li ions through the structure is also dictated by the tetrahedral unit arrangement and how their positions change with temperature. The critical pressure to obtain the high pressure phase of eucryptite was shown to depend on the grain size. The structure of the high pressure phase was determined with a combination of atomistic modeling and in situ x-ray diffraction experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2016

An Integrated Study on a Novel High Temperature High Entropy Alloy

This report summarizes our recent works of theoretical modeling, simulation, and experimental validation of the simulation results on the new refractory high entropy alloy (HEA) design and oxide doped refractory HEA research. The simulation of the stability and thermal dynamics simulation on potential thermal stable candidates were performed and related HEA with oxide doped samples were synthesized and characterized. The HEA ab initio density functional theory and molecular dynamics physical property simulation methods and experimental texture validation techniques development, achievements already reached, course work development, students and postdoc training, and future improvement research directions are briefly introduced.

36 MATERIALS SCIENCE↗
DOE OSTI2018

CRADA: Synthesis and Evaluation of NMC Cathode Materials

Ni-rich NMCs, technologically important cathode materials for lithium-ion batteries were synthesized and studied for this project. Electrodes were also harvested from cycled and/or aged commercial Li-ion cells and examined using high-throughput, ensemble average synchrotron soft x-ray absorption techniques developed at LBNL to observe surface reconstruction in NMC materials (see F. Lin et al. Nature Commun. 5:3529, (2014)). A goal was to observe which cycling and storage conditions lead to degradation of cathode materials, a process that has been implicated in premature failure of the devices in some cases. VW provided pristine electrodes to use as baselines. Cells containing electrodes synthesized at LBNL were cycled or subjected to various storage conditions at LBNL, and VW also provided cycled or aged electrodes from commercial cells with histories of interest.

25 ENERGY STORAGE↗
DOE OSTI2018

Control of Interface- and Mesoscopic Structure in High Performance Organic Solar Cells: Towards a Predictive Device Paradigm [and earlier project titles]. Final Technical Report for DE-FG02-98ER45737

This document represents the cumulative, final technical report for Grant No. DE-FG02-98ER45737, the title of which has changed with each funding period, but the research pursued is within a coherent overall theme of methods and technique developments that exploit contrast at the carbon absorption edge to characterize complex organic materials and the use of these synchrotron radiation-based methods for important research challenges in polymer physics and Materials Science. The last three funding periods focused on organic devices and in particular organic solar cells (OSCs), owing to their extra-ordinarily complex morphology, yet high potential as a cheap and printable power-conversion technology.

14 SOLAR ENERGY↗
DOE OSTI2018

A Hybrid Biological-Organic Photochemical Half-Cell for Generating Dihydrogen

In this final report we describe our work on the fabrication of a hybrid biological/organic photochemical half-cell that couples Photosystem I, which produces electrons at a highly reducing redox potential, with a hydrogenase enzyme, which catalyzes H 2 evolution at high rates when provided with a source of electrons. We considered it far too ambitious at the present stage of knowledge to attempt to design a system that carries out the reaction 2H 2 O + 8hv → 2H 2 + O 2 in a single photochemical step, hence, we focused our work on optimizing the half-cell reaction 2H + + 2e - + 2hv → H 2 . The challenge has been to deliver low-potential electrons from PS I to H 2 ase rapidly, at high quantum yield, and with high thermodynamic efficiency. To accomplish this, we engineered a molecular wire that connects the [4Fe-4S] clusters of PS I with those of the hydrogenase enzyme. In doing so, the highly reducing electrons generated by PS I are transferred by quantum mechanical tunneling to the enzyme. The core idea was to connect the terminal Fe/S cluster of Photosystem I to the distal Fe/S cluster of H 2 ase through a covalently bonded “molecular wire” consisting of an 8-carbon hydrocarbon wire terminated on both ends with a sulfhydryl group. By providing a direct electron transfer pathway through signa bonds, diffusion chemistry is avoided, and, because the tether length and redox potentials were properly chosen, a rate of electron transfer between the two enzymes was achieved that twice exceeded the rate of electron transfer in natural photosynthesis. We also devised a way to utilize the FA and FB clusters of Photosystem I to serve as a reservoir so that electrons could be extracted from the quinone binding sites and passed through a similar molecular wire to the bound hydrogenase. The additional induction of the IsiA antenna pigments by iron starvation led to an optical cross section twice that of the naturally-occurring Photosystem I, thus further raising the rates of electron transfer to the enzyme. We were likewise able to re-engineer a naturally-occurring dicluster ferredoxin to replace the hydrocarbon molecular wire as the tether between Photosystem I and the hydrogenase enzyme. Finally, we developed techniques to place Photosystem I on electrodes and in block copolymer interfaces and we were able to measure photocurrents approaching 35.0 ± 3.5 mA cm -2 upon illumination of these assembled devices, which are among the highest reported so far for such systems on a per protein basis.

14 SOLAR ENERGY↗
DOE OSTI2018

Spectroscopic Imaging of Molecular Functions at Surfaces

The focus of this project is on understanding the nature of intramolecular chemical bonds and intermolecular interactions using a unique technique developed in 2014 under DOE support: the inelastic tunneling probe (itProbe) with the scanning tunneling microscope (STM). By operating the STM at ~0.6 K, high energy resolution of ~0.6 meV is achieved, in combination with the inherent atomic scale spatial resolution of the STM. High energy and spatial resolutions of inelastic electron tunneling spectroscopy (IETS) with the STM enables itProbe to monitor energy shifts in the carbon monoxide (CO) hindered translational vibration as the CO-tip is scanned over an adsorbed molecule. Images are obtained that relate to the two-dimensional slices of the potential energy surface for different heights above the substrate, rendering a tomography of the molecule. Comparison of experimental results to density functional theory (DFT) calculations relates itProbe images to the potential energy surface of the CO-tip probing the potential of the adsorbed molecule. Results from this project provide information on the electronic, vibrational, and structural properties of single molecules, as well as how these properties relate to the reactivity, chemical sensing, self-assembly, and other chemical interactions of higher complexity. This research leads to new insights into the fundamental principles of chemistry that can be applied to the understanding of a broad range of phenomena, such as surface chemistry and catalysis, environmental processes and energy generation, electronic processing and electron transport through molecules as in molecular electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Emergent Phenomena in Oxide Nanostructures

The field of oxide electronics has seen tremendous growth over two decades and oxide materials find wide-ranging applications in information storage, fuel cells, batteries, and more. Phase transitions, such as magnetic and metal-to-insulator transitions, are one of the most important phenomena in oxide nanostructures. Many novel devices utilizing these phase transitions have been proposed, ranging from ultrafast switches for logic applications to low power memory structures. Yet, despite this promise and many years of research, a complete understanding of phase transitions in oxide nanostructures remains elusive. In this LDRD, we report two important observations of phase transitions. We conducted a systematic study of these transitions. Moreover, emergent quantum phenomena due to the strong correlations and interactions among the charge, orbital, and spin degrees of freedom inherent in transition metal oxides were explored. In addition, a new, fast atomic-scale chemical imaging technique developed through the characterization of these oxides is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Tilted magnetic field study of ZrTe 5

ZrTe 5 , a topological semimetal, has recently attracted great attention due to its extraordinary electronic properties. Extensive studies have been carried out in ZrTe 5 on their charge transport properties. However, there are few studies on their spin properties. One well-developed technique to study spin degeneracy of a Landau level (LL) in a two-dimensional system is by tilting magnetic field. It is known that the Landau level energy is proportional to the magnetic field normal component while the Zeeman energy scales with the total magnetic field. Therefore, these two energy scales can be tuned relatively to each other in a tilted magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Nucleosynthesis for Science and Security: Preparing for a Nuclear and Chemical Sciences Program at FRIB

Nuclear reactions are vital to nuclear science and its many applications: they are the mechanism for forging elements in the cosmos, the source of energy for both stars and nuclear weapons, the principal probes used to study nuclear properties, and the primary diagnostic signatures for stockpile stewardship and nuclear forensics. Yet, most reaction experiments have been confined to the small fraction of all nuclei that are stable, and a theoretical foundation for reactions with a true predictive capability is lacking. The Facility for Rare Isotope Beams (FRIB), the flagship U.S. facility in low-energy nuclear science, will offer the opportunity to rectify the long-standing gap in understanding reactions on radioactive nuclei. The work performed in this LDRD project brought together the experimental nuclear physics, radiochemistry, nuclear theory, and high-performance computing expertise of the Nuclear and Chemical Sciences Division to develop new techniques that will be needed to exploit FRIB beams to better understand nuclear reactions. Novel isotope-harvesting techniques were developed to demonstrate that samples could be collected at the National Superconducting Cyclotron Laboratory (NSCL) at Michigan State University (the facility which FRIB builds upon) for direct measurements of long-lived radioisotopes. For isotopes too short lived for direct measurements, indirect approaches were developed that would ultimately be used with high-intensity FRIB radioactive beams. Finally, to better interpret experimental results and reliably extend predictions beyond the available data, a foundation was established for a fully microscopic and unified description of the structure, interactions, and dynamics of two reacting nuclei that moves beyond empirical models. This work has positioned the team for a leadership role at FRIB, enabling LLNL to maintain a world-class nuclear science program and to compete for future talent and funding, both of which are vital for continuing support of the laboratory’s stockpile stewardship mission.

42 ENGINEERING↗
DOE OSTI2020

Physics at the MeV-Scale in Liquid Argon Time Projection Chambers

The liquid argon time projection chamber (LArTPC) is the detection technology chosen for several Fermilab-based neutrino experiments. This technology will be used in studies of neutrino cross-sections and oscillations, neutrinos from supernovae as well as a variety of studies of beyond the Standard Model physics. This thesis explores the use of these detectors to study MeV-scale activity. MeV-scale electrons arising from Compton scatters of deexcitation photons and photons from inelastic neutron scattering in neutrino-nucleus interactions are reconstructed using novel methods presented here. This work represents the first demonstration of MeV-scale physics capabilities in a LArTPC neutrino experiment as well as the first observation of neutrino-produced photons from nuclear de-excitation and inelastic neutron scattering. A search for millicharged particles, postulated by theories of beyond the standard model physics, is also performed using data from a LArTPC and the low-ener gy reconstruction techniques developed. The results set world-leading bounds on the parameter space of millicharged particles. The work in this thesis demonstrates that studies of MeV-scale activity and new physics are possible with LArTPC technology and provides the foundation for future LArTPC studies of low energy neutrinos and new physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

The Dark Energy Spectrographic Instrument (DESI) Guide-Focus Assembly

The specific research of the DESI project is to study in detail the expansion history of the Universe over the past 10 billion years. In order to do this, the project designed, fabricated, tested and commissioned the DESI instrument which has been deployed at the Mayall Telescope at the Kitt Peak National Observatory near Tucson, Arizona. The DESI project was conducted by approximately 30 US and foreign national laboratories. Our CRADA with the The Institut de Física d’Altes Energies (IFAE) in Barcelona (Spain) involved both research planning for eventual observing on the DESI telescope; and in providing hardware jointly designed by LBNL and IFAE; ten guide and focus sensor systems (GFAs) that either provide feedback to the Mayall telescope tracking system or provide focus position information to the DESI corrector hexapod. The key major goals of this CRADA were achieved.For survey planning, Drs. Fernandez, Fosalba, Garcia-Bellido, and Gaztañaga were all important contributors to the working groups to which they were assigned. Their application of redshift techniques, development of simulations to support target selection, exploration of the use of alternative observables to extract cosmological information like AP and void statistics, and the use of PAU data to assist in the optimization of targeting selections have been vital in the early planning for targets during commissioning. The major role in the project involved Drs. Castander, Miquel, Padilla, and Sànchez. They were all directly involved with the development of the Guide-Focus Assembly (GFA) hardware, software and filter validation. In order to accomplish the goals of the DESI Project, the Mayall telescope must track DESI targeted galaxies for up to 15 minutes and the DESI corrector must be repositioned on its hexapod system for different telescope orientations. The guide and focus assemblies (GFA) provide in this information. There are ten GFA modules on the focal plane, six providing tracking information and four providing focus information. A common GFA design supports both functions by a simple switching of its operating mode. IFAE designed, fabricated, tested and delivered twelve GFAs. Once received at LBNL, the GFAs were integrated with the focal plane. This was an iterative process as the GFA’s were delivered as they were made. Our working relationship with the IFAE scientists and engineers was remarkable given the distance and time zone issues. The GFAs have performed extremely well during the commissioning phase of the instrument.

79 ASTRONOMY AND ASTROPHYSICS↗