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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 OSTI2018

Carbon diffusion in molten uranium: an ab initio molecular dynamics study

In this work we used ab initio molecular dynamics (AIMD) within the framework of density functional theory (DFT) and the projector-augmented wave (PAW) method to study carbon diffusion in liquid uranium at temperatures above 1600 K. The electronic interactions of carbon and uranium were described using the local density approximation (LDA). The self-diffusion of uranium based on this approach is compared with literature computational and experimental results for liquid uranium. The temperature dependence of carbon and uranium diffusion in the melt was evaluated by fitting the resulting diffusion coefficients to an Arrhenius relationship. We found that the LDA calculated activation energy for carbon was nearly twice that of uranium: 0.55±0.03 eV for carbon compared to 0.32±0.04 eV for uranium. Structural analysis of the liquid uranium-carbon system is also discussed.

Molecular dynamics computer simulation, Nuclear Pr↗
DOE OSTI2018

Motion of W and He atoms during formation of W fuzz

Measurements are conducted to identify the motion of tungsten and helium atoms during the formation of tungsten fuzz. In a first series of experiments the mobility of helium within the growing fuzz was measured by adding 3 He to the different stages of plasma exposure under conditions that promoted tungsten fuzz growth. Ion beam analysis was used to quantify the amount of 3 He remaining in the samples following the plasma exposure. The results indicate that the retention of helium in bubbles within tungsten is a dynamic process with direct implantation rather than diffusion into the bubbles, best describing the motion of the helium atoms. In the second experiment, an isotopically enriched layer of tungsten (~92.99% 182 W) is deposited on the surface of a bulk tungsten sample with the natural abundance of the isotopes. This sample is then exposed to helium plasma at the conditions necessary to support the formation of tungsten 'fuzz'. Depth profiles of the concentration of each of the tungsten isotopes are obtained using secondary ion mass spectrometry (SIMS) before and after the plasma exposure. The depth profiles clearly show mixing of tungsten atoms from the bulk sample toward the surface of the fuzz. Lastly, this supports a physical picture of the dynamic behavior of helium bubbles which, also, causes an enhanced mixing of tungsten atoms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Seismic anisotropy, dominant slip systems and phase transitions in the lowermost mantle

SUMMARY The presence of seismic anisotropy at the base of the Earth's mantle is well established, but there is no consensus on the deformation mechanisms in lower mantle minerals that could explain it. Strong anisotropy in magnesium post-perovskite (pPv) has been invoked, but different studies disagree on the dominant slip systems at play. Here, we aim to further constrain this by implementing the most recent results from atomistic models and high-pressure deformation experiments, coupled with a realistic composition and a 3-D geodynamic model, to compare the resulting deformation-induced anisotropy with seismic observations of the lowermost mantle. We account for forward and reverse phase transitions from bridgmanite (Pv) to pPv. We find that pPv with either dominant (001) or (010) slip can both explain the seismically observed anisotropy in colder regions where downwellings turn to horizontal flow, but only a model with dominant (001) slip matches seismic observations at the root of hotter large-scale upwellings. Allowing for partial melt does not change these conclusions, while it significantly increases the strength of anisotropy and reduces shear and compressional velocities at the base of upwellings.

58 GEOSCIENCES↗
DOE OSTI2014

The Effect of Heat Treatments and Coatings on the Outgassing Rate of Stainless Steel Chambers

The outgassing rates of four nominally identical 304L stainless steel vacuum chambers were measured to determine the effect of chamber coatings and heat treatments. One chamber was coated with titanium nitride (TiN) and one with amorphous silicon (a-Si) immediately following fabrication. One chamber remained uncoated throughout, and the last chamber was first tested without any coating, and then coated with a-Si following a series of heat treatments. The outgassing rate of each chamber was measured at room temperatures between 15 and 30 deg C following bakes at temperatures between 90 and 400 deg C. Measurements for bare steel showed a significant reduction in the outgassing rate by more than a factor of 20 after a 400 deg C heat treatment (3.5 x 10{sup 12} TorrL s{sup -1}cm{sup -2} prior to heat treatment, reduced to 1.7 x 10{ sup -13} TorrL s{sup -1}cm{sup -2} following heat treatment). The chambers that were coated with a-Si showed minimal change in outgassing rates with heat treatment, though an outgassing rate reduced by heat treatments prior to a-Si coating was successfully preserved throughout a series of bakes. The TiN coated chamber exhibited remarkably low outgassing rates, up to four orders of magnitude lower than the uncoated stainless steel. An evaluation of coating composition suggests the presence of elemental titanium which could provide pumping and lead to an artificially low outgassing rate. The outgassing results are discussed in terms of diffusion-limited versus recombination-limited processes.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

High stability near-broken gap junction for multijunction photovoltaics

High performance tunnel junctions were made from sputtered and annealed p-type CuAlO 2 and n-type ZnSnO 3 with suitable band alignment for both low resistance and alignment to typical inorganic materials needed for a tandem solar cell. The devices not only exhibit low resistance, they are also thermally stable, capable of sustaining postdeposition temperatures up to 600 degrees C. This is a key requirement for many high performance multijunction thin film inorganic solar cells. The CuAlO 2 top-layer remains amorphous, providing a diffusion barrier for top cell stack processing. The materials' stack gives a negligible voltage drop, and the visible-spectrum transparency is near 100%. XPS measurements show that unannealed Cu in the Cu-Al-O films is in the +2 oxidation state, while in the films annealed at 500 degrees C and above, Cu is in the +1 oxidation state. This suggests that annealing is necessary to form CuAlO 2 . A near-broken gap alignment provides a low resistance contact with band alignment that is nearly ideal for a tandem device.

14 SOLAR ENERGY↗
DOE OSTI2014

SU-E-I-45: Reconstruction of CT Images From Sparsely-Sampled Data Using the Logarithmic Barrier Method

Purpose: To develop and investigate whether the logarithmic barrier (LB) method can result in high-quality reconstructed CT images using sparsely-sampled noisy projection data Methods: The objective function is typically formulated as the sum of the total variation (TV) and a data fidelity (DF) term with a parameter λ that governs the relative weight between them. Finding the optimized value of λ is a critical step for this approach to give satisfactory results. The proposed LB method avoid using λ by constructing the objective function as the sum of the TV and a log function whose augment is the DF term. Newton's method was used to solve the optimization problem. The algorithm was coded in MatLab2013b. Both Shepp-Logan phantom and a patient lung CT image were used for demonstration of the algorithm. Measured data were simulated by calculating the projection data using radon transform. A Poisson noise model was used to account for the simulated detector noise. The iteration stopped when the difference of the current TV and the previous one was less than 1%. Results: Shepp-Logan phantom reconstruction study shows that filtered back-projection (FBP) gives high streak artifacts for 30 and 40 projections. Although visually the streak artifacts are less pronounced for 64 and 90 projections in FBP, the 1D pixel profiles indicate that FBP gives noisier reconstructed pixel values than LB does. A lung image reconstruction is presented. It shows that use of 64 projections gives satisfactory reconstructed image quality with regard to noise suppression and sharp edge preservation. Conclusion: This study demonstrates that the logarithmic barrier method can be used to reconstruct CT images from sparsely-amped data. The number of projections around 64 gives a balance between the over-smoothing of the sharp demarcation and noise suppression. Future study may extend to CBCT reconstruction and improvement on computation speed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Review of mixing length estimates and effects of toroidicity in a fluid model for turbulent transport in tokamaks

Basic aspects of turbulent transport in toroidal magnetized plasmas are discussed. In particular the fluid closure has strong effects on zonal flows which are needed to create an absorbing boundary for long wave lengths and also to obtain the Dimits nonlinear upshift. The fluid resonance in the energy equation is found to be instrumental for generating the L–H transition, the spin-up of poloidal rotation in internal transport barriers, as well as the nonlinear Dimits upshift. The difference between the linearly fastest growing mode number and the corresponding longer nonlinear correlation length is also addressed. It is found that the Kadomtsev mixing length result is consistent with the non-Markovian diagonal limit of the transport at the nonlinearly obtained correlation length.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Theoretical Analysis of the Entrainment–Mixing Process at Cloud Boundaries. Part I: Droplet Size Distributions and Humidity within the Interface Zone

Abstract The problem of a complex entrainment–mixing process is analyzed by solving a diffusion–evaporation equation for an open region in the vicinity of the cloud–dry air interface. Upon normalization the problem is reduced to a one-parametric one, the governing parameter being the potential evaporation parameter R proportional to the ratio of saturation deficit in the dry air to the available liquid water content in the cloud air. As distinct from previous multiple studies analyzing mixing within closed adiabatic volumes, we consider a principally nonstationary problem that never leads to a homogeneous equilibrium state. It is shown that at R < −1 the cloud edge shifts toward the cloud; that is, the cloud dissipates due to mixing with dry air, and the cloud volume decreases. If R > −1, the cloud edge shifts outside; that is, the mixing leads to an increase in the cloud volume. The time evolution of droplet size distribution and its moments, as well as the relative humidity within the expanding cloud–dry air interface, are calculated and analyzed. It is shown that the values of the mean volume radii rapidly decrease within the interface zone in the direction away from the cloud, indicating significant changes in the cloud edge microstructure. Scattering diagrams plotted for the cloud edge agree well with high-frequency in situ measurements, corroborating the reliability of the proposed approach. It is shown that the humidity front moves toward dry air faster than the front of liquid water content. As a result, the mixing leads to formation of a humid air shell around the cloud. The widths of the interface zone and humid shell are evaluated.

Pinsky, Mark↗
DOE OSTI2021

From material properties to multiscale modeling to improve lithium-ion energy storage safety

Energy storage using lithium-ion cells dominates consumer electronics and is rapidly becoming predominant in electric vehicles and grid-scale energy storage, but the high energy densities attained lead to the potential for release of this stored chemical energy. This article introduces some of the paths by which this energy might be unintentionally released, relating cell material properties to the physical processes associated with this potential release. The selected paths focus on the anode–electrolyte and cathode–electrolyte interactions that are of typical concern for current and near-future systems. Relevant material processes include bulk phase transformations, bulk diffusion, surface reactions, transport limitations across insulating passivation layers, and the potential for more complex material structures to enhance safety. We also discuss the development, parameterization, and application of predictive models for this energy release and give examples of the application of these models to gain further insight into the development of safer energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2015

M4FT-15LL0806062-LLNL Thermodynamic and Sorption Data FY15 Progress Report

This progress report (Milestone Number M4FT-15LL0806062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within Work Package Number FT-15LL080606. The focus of this research is the thermodynamic modeling of Engineered Barrier System (EBS) materials and properties and development of thermodynamic databases and models to evaluate the stability of EBS materials and their interactions with fluids at various physicochemical conditions relevant to subsurface repository environments. The development and implementation of equilibrium thermodynamic models are intended to describe chemical and physical processes such as solubility, sorption, and diffusion.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2016

M4FT-16LL080302052-Update to Thermodynamic Database Development and Sorption Database Integration

This progress report (Level 4 Milestone Number M4FT-16LL080302052) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite Disposal R&D Work Package Number FT-16LL08030205. The focus of this research is the thermodynamic modeling of Engineered Barrier System (EBS) materials and properties and development of thermodynamic databases and models to evaluate the stability of EBS materials and their interactions with fluids at various physico-chemical conditions relevant to subsurface repository environments. The development and implementation of equilibrium thermodynamic models are intended to describe chemical and physical processes such as solubility, sorption, and diffusion.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

User’s Manual for RESRAD-BUILD Code V.4: Vol. 1 – Methodology and Models Used in RESRAD-BUILD Code

The RESRAD-BUILD computer code models radionuclide release and transport in indoor environments and performs pathway analyses to evaluate the potential radiological dose and risk incurred by an individual who works or lives in a building contaminated with radioactive material or housing radioactively contaminated furniture or equipment. The code provides four geometries to characterize a radiation source: point, line, area, and volume, in which radionuclides are homogeneously distributed. Radionuclides contained in a source are considered to be released to the indoor air due to various processes including erosion (mechanically or weathering), diffusion (for tritium and radon in a volume source), or emanation (radon in a point, line, or area source). The release can proceed through different time phases with different rates. In RESRAD-BUILD Version 4.0, a dynamic ventilation model is implemented to simulate the fate and transport of source material particles and radionuclides after their releases. This dynamic ventilation model considers (1) air exchange between rooms in the building and between the rooms and the outdoor environment, (2) deposition from air to floor, (3) resuspension from the floor to the air, and (4) periodical vacuuming that reduces the floor deposition. The fate and transport modeling provides estimates of radionuclide concentrations in the source, in the air, and on the floor at different times, which are then integrated over the exposure duration for the calculation of radiation doses and cancer risks. A single run of the RESRAD-BUILD code can model a building with up to 9 rooms, 10 sources, and 10 receptors. The potential radiation dose and cancer risk incurred by each receptor are calculated for seven exposure pathways: (1) external radiation directly from the sources (accounting for shielding), (2) external radiation from radioactive particles deposited on the floors, (3) external radiation from airborne radionuclides, (4) inhalation of airborne radionuclides, (5) inhalation of radon and radon progenies, (6) inadvertent ingestion of radioactive particles directly from the source, and (7) ingestion of radioactive particles deposited on the floors. Various exposure scenarios can be modeled with RESRAD-BUILD, including but are not limited to, office worker, renovation worker, decontamination worker, building visitor, and resident. Both deterministic and probabilistic analyses can be performed to obtain results in both text reports and graphic displays.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2023

Incoherent Dynamics of Intense Proton Beams under Electron Cooling

The minimum emittance of ion beams achieved using electron cooling is limited by the heating processes of Intra Beam Scattering and diffusion driven by resonance crossing of particles due to space-charge. We describe a new experiment to explore the intense space-charge regime with a transverse tune shift approaching -0.5 using 2.5~MeV protons at the Integrable Optics Test Accelerator (IOTA) at Fermilab. We also report on the results from PyORBIT simulations incorporating transverse space-charge and electron cooling with emphasis on the incoherent dynamics of the particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Aerodynamic Improvement of a Compact Centrifugal Compressor

For the example of the JetCat P-200RX turbojet engine, optimization of the diffuser and straightening unit of a compact centrifugal compressor is considered, on the basis of a mathematical model of viscous turbulent air flow. The goal of optimization is to increase the isentropic (adiabatic) efficiency of the compressor.

42 ENGINEERING↗
DOE OSTI2022

Nanostructured ZnO-Based Electrochemical Sensor with Anionic Surfactant for the Electroanalysis of Trimethoprim

In this research, detection of trimethoprim (TMP) was carried out using a nanostructured zinc oxide nanoparticle-modified carbon paste electrode (ZnO/CPE) with an anionic surfactant and sodium dodecyl sulphate (SDS) with the help of voltametric techniques. The electrochemical nature of TMP was studied in 0.2 M pH 3.0 phosphate-buffer solution (PBS). The developed electrode displayed the highest peak current compared to nascent CPE. Effects of variation in different parameters, such as pH, immersion time, scan rate, and concentration, were investigated. The electrode process of TMP was irreversible and diffusion controlled with two electrons transferred. The effective concentration range (8.0 × 10 -7 M–1.0 × 10 -5 M) of TMP was obtained by varying the concentration with a lower limit of detection obtained to be 2.58 × 10 -8 M. In addition, this approach was effectively employed in the detection of TMP in pharmaceutical dosages and samples of urine with the excellent recovery data, suggesting the potency of the developed electrode in clinical and pharmaceutical sample analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Single-Step Fabrication of Au-Fe-BaTiO3 Nanocomposite Thin Films Embedded with Non-Equilibrium Au-Fe Alloyed Nanostructures

Nanocomposite thin film materials present great opportunities in coupling materials and functionalities in unique nanostructures including nanoparticles-in-matrix, vertically aligned nanocomposites (VANs), and nanolayers. Interestingly the nanocomposites processed through a non-equilibrium processing method, e.g., pulsed laser deposition (PLD), often possess unique metastable phases and microstructures that could not achieve using equilibrium techniques, and thus lead to novel physical properties. In this work, a unique three-phase system composed of BaTiO3 (BTO), with two immiscible metals, Au and Fe, is demonstrated. By adjusting the deposition laser frequency from 2 Hz to 10 Hz, the phase and morphology of Au and Fe nanoparticles in BTO matrix vary from separated Au and Fe nanoparticles to well-mixed Au-Fe alloy pillars. This is attributed to the non-equilibrium process of PLD and the limited diffusion under high laser frequency (e.g., 10 Hz). The magnetic and optical properties are effectively tuned based on the morphology variation. This work demonstrates the stabilization of non-equilibrium alloy structures in the VAN form and allows for the exploration of new non-equilibrium materials systems and their properties that could not be easily achieved through traditional equilibrium methods.

36 MATERIALS SCIENCE↗
DOE OSTI2016

ION ACCELERATION AT THE QUASI-PARALLEL BOW SHOCK: DECODING THE SIGNATURE OF INJECTION

Collisionless shocks are efficient particle accelerators. At Earth, ions with energies exceeding 100 keV are seen upstream of the bow shock when the magnetic geometry is quasi-parallel, and large-scale supernova remnant shocks can accelerate ions into cosmic-ray energies. This energization is attributed to diffusive shock acceleration; however, for this process to become active, the ions must first be sufficiently energized. How and where this initial acceleration takes place has been one of the key unresolved issues in shock acceleration theory. Using Cluster spacecraft observations, we study the signatures of ion reflection events in the turbulent transition layer upstream of the terrestrial bow shock, and with the support of a hybrid simulation of the shock, we show that these reflection signatures are characteristic of the first step in the ion injection process. These reflection events develop in particular in the region where the trailing edge of large-amplitude upstream waves intercept the local shock ramp and the upstream magnetic field changes from quasi-perpendicular to quasi-parallel. The dispersed ion velocity signature observed can be attributed to a rapid succession of ion reflections at this wave boundary. After the ions’ initial interaction with the shock, they flow upstream along the quasi-parallel magnetic field. Each subsequent wavefront in the upstream region will sweep the ions back toward the shock, where they gain energy with each transition between the upstream and the shock wave frames. Within three to five gyroperiods, some ions have gained enough parallel velocity to escape upstream, thus completing the injection process.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Finding the Remnants of the Milky Way's Last Neutron Star Mergers

The discovery of a binary neutron star merger (NSM) through both its gravitational wave and electromagnetic emission has revealed these events to be key sites of $r$-process nucleosynthesis. Here, we evaluate the prospects of finding the remnants of Galactic NSMs by detecting the gamma-ray decay lines from their radioactive $r$-process ejecta. We find that 126 Sn, which has several lines in the energy range 415-695 keV and resides close to the second $r$-process peak, is the most promising isotope, because of its half-life $t_{1/2}$ = 2:30(14) 10 5 yr being comparable to the ages of recent NSMs. Using a Monte Carlo procedure, we predict that multiple remnants are detectable as individual sources by next-generation $\gamma$-ray telescopes which achieve sub-MeV line sensitivities of ~18 -8 -10 -6 $\gamma$ cm -2 s -1 . However, given the unknown locations of the remnants, the most promising search strategy is a systematic survey of the Galactic plane and bulge extending to high Galactic latitudes. Individual known supernova remnants which may be mis-classi ed NSM remnants could also be targeted, especially those located outside the Galactic plane. Detection of a moderate sample of Galactic NSM remnants would provide important clues to unresolved issues such as the production of actinides in NSMs, properties of merging NS binaries, and even help distinguish them from rare supernovae as current Galactic $r-$process sources. We also investigate the diffuse flux from longer-lived nuclei (e.g. 182 Hf) that could in principle trace the Galactic spatial distribution of NSMs over longer timescales, but find that the detection of the diffuse flux appears challenging even with next-generation telescopes.

79 ASTRONOMY AND ASTROPHYSICS↗