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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics

Water-in-salt electrolytes (WiSE) are attractive for electrochemical energy storage applications owing to their wide electrochemical stability windows and inherent safety. The high concentration of salts is widely known to suppress the decomposition of water, which otherwise limits the stability of conventional aqueous salt-in-water electrolytes (SiWE). Nevertheless, the microstructural features of WiSE that lead to this enhanced stability have not yet been fully elucidated. In this work, ab initio molecular dynamics simulations were performed to study the energetic, structural, and spectroscopic properties of LiTFSI SiWE and WiSE solutions. A detailed mapping of water-water and water-anion hydrogen bonding and cation–anion electrostatic interactions is reported for both electrolytes. Structural features are presented in terms of both radial and spatial distribution functions. Analysis of IR and vibrational power spectra reveal key differences in the intermolecular interactions in SiWE and WiSE that arise from modified solvation shell structures. Finally, the results obtained herein reveal the most important structural and spectroscopic differences between the electrolytes in normal and superconcentrated concentrations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ab Initio Dynamics of Graphene and Graphyne Electrodes in Vacuum and in the Presence of Electrolytes

Graphene and graphyne electrodes are both relevant for electrochemical energy storage applications due to their unique physical, chemical, and electronic properties. Graphyne has been considered even more attractive than graphene due to its larger specific surface area, greater electronic mobility, and intrinsic band gap. The analyses presented in this work reveal relevant features of graphyne in an interaction with an electrolyte that can be useful for practical applications. Although there is already a considerable volume of work on graphyne, the analysis of its properties taking into account the dynamics of its network and the interaction with the condensed medium has not yet been presented. Here, ab initio molecular dynamics simulations were performed to study the energetic, structural, spectroscopic, and electronic properties of graphene and graphyne electrodes in vacuum and in the presence of an electrolyte (EMIM-BF 4 ). A detailed analysis of the electrode–electrolyte interaction is reported for both systems. Structural features are presented in terms of both radial and spatial distribution functions and angular orientation distributions. Power spectral analyses and molecular orbital maps provided important insights into the intermolecular interactions in graphene and graphyne systems, describing the main differences as well as revealing similarities between them.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Molecular Origins of Temperature-Dependent X-ray Absorption in YAG:Dy

The absorption and emission of X-rays in dysprosium-doped yttrium aluminum garnet (YAG:Dy) has produced unexpected thermographic behavior, which is investigated using a combination of finite temperature ab initio molecular dynamic simulations, structural characterization, and electronic structure calculations of X-ray characteristics. Calculated average peak X-ray absorption spectra (XAS) from simulations between 300 and 600 K result in peak intensity loss due to thermalization effects, matching experimentally measured behavior of YAG:Dy. Here, investigation of atomic snapshots indicates structural factors that correlated with the X-ray behavior, with the first Y–O coordination sphere identified as the primary structural feature unique to high XAS intensity as calculated by radial and pair distribution functions.

Ab initio molecular dynamics↗
DOE OSTI2023

High-Resolution X-ray Spectromicroscopy Reveals Process-Structure Correlations in sub-5-μm Diameter Carbon Nanotube-Polymer Composite Dry-Spun Yarns

A persistent lack of detailed and quantitative structural analysis of these hierarchical carbon nanotube (CNT) ensembles precludes establishing processing-structure-property relationships that are essential to enhance macroscale performance (e.g., in mechanical, electrical, thermal applications). Here, in this work, we use scanning transmission X-ray microscopy (STXM) to analyze the hierarchical, twisted morphology of dry-spun CNT yarns and their composites, quantifying key structural characteristics such as density, porosity, alignment, and polymer loading. As the yarn twist density increases (15,000 to 150,000 turns per meter), the yarn diameter decreased (4.4–1.4 μm) and density increased (0.55–1.26 g·cm –3 ), as intuitively expected. Yarn density, ρ, ubiquitously scaled with diameter d according to ρ ~ d –2 for all parameters studied here. Spectromicroscopy probes with 30 nm resolution and elemental specificity were employed to analyze the radial and longitudinal distribution of the oxygen-containing polymer content (~30% weight fraction), demonstrating nearly perfect filling of the voids between CNTs with a vapor-phase polymer coating and cross-linking process. These quantitative correlations highlight the intimate connections between processing conditions and yarn structure with important implications for translating the nanoscale properties of CNTs to the macroscale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Tomography of the positive-pitch fast-ion velocity distribution in DIII-D plasmas with Alfvén eigenmodes and neoclassical tearing modes

Understanding the effect of Alfvén eigenmodes (AEs) and neoclassical tearing modes (NTMs) on fast ions is highly important for fusion reactors due to potentially strong resonant interactions between the fast ions and the modes. Here, we use the four-view fast-ion D-alpha (FIDA) diagnostic installed in the DIII-D tokamak to reconstruct the fast-ion velocity distribution at two radial positions during two sequential discharges with strong and weak mode activity, respectively. The velocity-space coverage of the diagnostics, however, only allows reliable reconstructions of fast ions with positive pitches. Therefore, we suggest new tomographic inversion methods relying on prior information outside the well-diagnosed region. We find that within the population of fast ions with positive pitches, ions, at all energies, are transported away from the measurement volumes. Comparisons between the reconstructions and kick model simulations, where the mode activity is considered, reveal that low-frequency modes such as the NTMs and low-frequency AEs contribute significantly to the positive-pitch fast-ion transport in the central measurement volume, whereas TAEs and EAEs become important farther out and are responsible for decreased fast-ion confinement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

A variational encoder–decoder approach to precise spectroscopic age estimation for large Galactic surveys

Constraints on the formation and evolution of the Milky Way Galaxy require multidimensional measurements of kinematics, abundances, and ages for a large population of stars. Ages for luminous giants, which can be seen to large distances, are an essential component of studies of the Milky Way, but they are traditionally very difficult to estimate precisely for a large data set and often require careful analysis on a star-by-star basis in asteroseismology. Because spectra are easier to obtain for large samples, being able to determine precise ages from spectra allows for large age samples to be constructed, but spectroscopic ages are often imprecise and contaminated by abundance correlations. Here we present an application of a variational encoder–decoder on cross-domain astronomical data to solve these issues. The model is trained on pairs of observations from APOGEE and Kepler of the same star in order to reduce the dimensionality of the APOGEE spectra in a latent space while removing abundance information. The low dimensional latent representation of these spectra can then be trained to predict age with just ∼1000 precise seismic ages. We demonstrate that this model produces more precise spectroscopic ages (∼ 22 per cent overall, ∼ 11 per cent for red-clump stars) than previous data-driven spectroscopic ages while being less contaminated by abundance information (in particular, our ages do not depend on [α/M]). We create a public age catalogue for the APOGEE DR17 data set and use it to map the age distribution and the age-[Fe/H]-[α/M] distribution across the radial range of the Galactic disc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Axisymmetric Eigenmodes Excited by Alpha Particle Energy Gradients in JET D-T Plasmas

Axisymmetric Alfvén eigenmodes have been observed at the plasma edge in deuterium-tritium (D-T) tokamak plasmas externally heated only by neutral beam injection in JET. The modes were detected only in D-T plasmas, not in pure D plasmas, indicating excitation by fusion-born 𝛼 particles. The presence of the axisymmetric mode suggests that the modes were driven by positive energy gradients in the 𝛼 particle distribution rather than radial gradients. The modes are driven by counter-current passing 𝛼 particles with large orbit widths, allowing core-born 𝛼 particles to interact with modes at the plasma edge. This reveals an excitation mechanism arising from positive energy gradients produced by the minimum energy required to confine particles at the edge, relevant to all burning plasmas.

Oliver, H. J. C. [United Kingdom Atomic Energy Aut↗
DOE OSTI2022

Quantum-Inspired Power System Reliability Assessment

To enable an in-depth study of power system operation and planning, the assessment of standard reliability indices is inevitable. The Monte Carlo Simulation (MCS) approach is a broadly used method in replacing the analytical methods in reliability indices assessment. The accuracy of MCS, however, highly depends on the sampling size, and hence, a complicated system with large number of components requires a large sampling size and daunting computational effort. To address this shortcoming, we, in this paper attempt to take advantage of potentials of the quantum computing (QC) for power system reliability assessment by realizing the following contributions: 1) an innovative quantum model designed for reliability assessment; 2) a quantum circuit that achieves the quadratic speed up compared to the classical MCS method; 3) an efficient quantum amplitude estimation (QAE) algorithm to accurately evaluate the reliability indices. The accuracy and efficacy of the quantum reliability method are extensively verified and demonstrated on both radial and mesh distribution systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1976

Singularity computations

An approach is described for singularity computations based on a numerical method for elastoplastic flow to delineate radial and angular distribution of field quantities and measure the intensity of the singularity. The method is applicable to problems in solid mechanics and lends itself to certain types of heat flow and fluid motion studies. Its use is not limited to linear, elastic, small strain, or two-dimensional situations.

Swedlow, J. L.↗
NASA NTRS1978

Model for interpreting Doppler broadened optical line emission measurements on axially symmetric plasma

A plasma model, previously developed to interpret neutral-particle analyzer measurements on E x B heating devices, is adapted to analyze Doppler broadened charge-exchange-neutral lines measured by an optical monochromator. Comparison of theoretical with experimental results indicates that azimuthal drift as well as cyclotron motion are quite influential in determining line shapes and widths, and thus important in temperature determination, even when the monochromator line of sight is intersecting the plasma axis of symmetry. At this central sighting position, however, results are quite insensitive to radial ion density distribution when time lag between the charge-exchange-excitation events and emission is neglected. Line shapes and widths obtained by sighting across chords of plasma at various distances from the plasma axis of symmetry indicate a strong dependence on time lag.

Englert, G. W.↗
NASA NTRS1978

Temporal and spatial variations of the interplanetary dust flux

The heliocentric radial and latitudinal distributions of both small and large meteoritic particles appear to demonstrate that these particles have largely derived from comets in short-period orbits. Asteroids are unlikely to be a major source for the dust. There appears to be a spatial density depletion near the orbit of the earth, indicating significant control by the earth over particles or source bodies that come near it. Although many short-term fluctuations of meteoritic activity are observed, the content of the overall interplanetary meteoritic complex has probably been stable to within a factor of 2 within approximately the last 10,000 yr. This conclusion, together with meteoroid impact-pit and solar-flare track data on lunar rocks, suggests that solar flare activity may have been much higher about 10,000 yr ago than the present average rate.

Zook, H. A.↗
NASA NTRS1978

Singularity computations

Direct descriptions of the structure of a singularity would describe the radial and angular distributions of the field quantities as explicitly as practicable along with some measure of the intensity of the singularity. This paper discusses such an approach based on recent development of numerical methods for elastoplastic flow. Attention is restricted to problems where one variable or set of variables is finite at the origin of the singularity but a second set is not.

Swedlow, J. L.↗
NASA NTRS1978

Efficiency degradation due to tracking errors for point focusing solar collectors

An important parameter in the design of point focusing solar collectors is the intercept factor which is a measure of efficiency and of energy available for use in the receiver. Using statistical methods, an expression of the expected value of the intercept factor is derived for various configurations and control law implementations. The analysis assumes that a radially symmetric flux distribution (not necessarily Gaussian) is generated at the focal plane due to the sun's finite image and various reflector errors. The time-varying tracking errors are assumed to be uniformly distributed within the threshold limits and allows the expected value calculation.

Hughes, R. O.↗
NASA NTRS1979

Primordial inhomogeneities in the expanding universe. I - Density and velocity distributions of galaxies in the vicinities of rich clusters

The density profiles and Hubble flow deviations in the vicinities of rich galaxy clusters are derived for a variety of models of initial density and velocity perturbations at the recombination epoch. The galaxy correlation function, measured with respect to the Abell clusters, is used to normalize the theoretical models. The angular scales of the required primordial inhomogeneities are calculated. It is found that the resulting density profiles around rich clusters are surprisingly insensitive to the shape of the initial perturbations and also to the cosmological density parameter, Omega. However, it is shown that the distribution of galaxy radial velocities can provide a possible means of deriving Omega.

Silk, J.↗
NASA NTRS1982

A determination of the current density in electron beams

Current gathering rotating probe techniques were used to examine the envelope shape and power density profile of electron beams used in electron beam welding devices. The electron power density contours which determine the shape of the weld vapor cavity, penetration, and local heat distribution were considered. A mathematical analysis consistent with a rotating probe technique necessary to determine the current density distribution (assumed symmetrically radial) in a cross-section of the beam is provided. An explanation of the experimental technique for obtaining data, a BASIC language computer program to determine the current density from the data, and a study indicating the level of confidence to be associated with results obtained are also provided. An example of the application of the analysis to some experimental electron beam data is included.

Beil, R. J.↗
NASA NTRS1982

The resolution of P Cygni's stellar wind

The 6 cm radio emission from P Cygni's stellar wind has been resolved using the Very Large Array. The wind is apparently spherically symmetric, and the radial surface brightness distribution agrees with that predicted by the constant velocity, isothermal wind model. The wind temperature is directly determined from the observations to be within 2000 K of 18,000, which is consistent with an effective temperature of 20,000 K for P Cygni. The technique makes it possible to study the adiabatic cooling of the wind, which should be important for most early-type stars but which cannot be recognized through its effects on the radio spectrum. To avoid systematically underestimating fluxes, it is essential to fit models directly to the (u-v) data when observing stellar winds with the VLA.

White, R. L.↗