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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Short- vs . long-range elastic distortion: structural dynamics of a [2 × 2] tetrairon( II ) spin crossover grid complex observed by time-resolved X-Ray crystallography

Spin crossover complexes (SCO) are among the most studied molecular switches due to their potential use in displays, sensors, actuators and memory components. A prerequisite to using these materials is the understanding of the structural changes following the spin transition at out-of-equilibrium conditions. So far, out-of-equilibrium studies in SCO solids have been focused on mononuclear complexes, though a growing number of oligonuclear SCO complexes showing cooperative effects are being reported. Here, we use time-resolved pink Laue crystallography to study the out-of-equilibrium dynamics of a [2 × 2] tetranuclear metallogrid of the form [Fe II 4 L Me 4 ](BF 4 ) 4 ·2MeCN ([L Me ] - = 4-methyl-3,5-bis{6-(2,2'-bipyridyl)}pyrazolate). The out-of-equilibrium spin state switching induced by a ps laser pulse demonstrates that the metallogrid exhibits a multi-step response similar to that reported for mononuclear complexes. Contrary to the mononuclear complexes, the metallogrid shows two types of elastic distortions at different time scales. The first is a short-range distortion that propagates over the entire Fe 4 grid complex during the ps time scale, and it is caused by the rearrangement of the coordination sphere of the photo-switching ion and the constant feedback between strongly linked metal ions. The second is a long-range distortion caused by the anisotropic expansion of the lattice during the ns time scale, observed in mononuclear materials. The structural analysis demonstrates that the long-range prevails over the short-range distortion, inducing the largest deformation of both the entire grid and the coordination sphere of each metal ion. The present study sheds light on the out-of -equilibrium dynamics of a non-cooperative oligonuclear complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Continual expansion of the active-region corona observed by the Yohkoh Soft X-ray Telescope

We have found from the observations of the Yohkoh Soft X-ray Telescope (SXT) that the corona above active regions expands occasionally, and almost continually in the cases of 'active' active regions. The key to this discovery has been a movie representation of the Yohkoh SXT data, which, for the first time, provides adequate sampling and continuity for this purpose. The movies show ubiquitous expansions above the active regions, with velocities in the range of a few to a few tens km/s. The expansion appears to preserve the overall structure of the active-region corona. This finding of almost continual expansion of the active-region corona may affect some of the basic ideas concerning active regions, as well as those of the mass-loss from the Sun and Sunlike stars.

Uchida, Yutaka↗
DOE OSTI2020

Kondo-Induced Giant Isotropic Negative Thermal Expansion

Negative thermal expansion is an unusual phenomenon appearing in only a handful of materials, but pursuit and mastery of the phenomenon holds great promise for applications across disciplines and industries. Here we report use of x-ray spectroscopy and diffraction to investigate the 4$f$-electronic properties in Y-doped SmS and employ the Kondo volume collapse model to interpret the results. Our measurements reveal an unparalleled decrease of the bulk Sm valence by over 20% at low temperatures in the mixed-valent golden phase, which we show is caused by a strong coupling between an emergent Kondo lattice state and a large isotropic volume change. We note the amplitude and temperature range of the negative thermal expansion appear strongly dependent on the Y concentration and the associated chemical disorder, providing control over the observed effect. This finding opens avenues for the design of Kondo lattice materials with tunable, giant, and isotropic negative thermal expansion.

36 MATERIALS SCIENCE↗
NASA NTRS1997

A new look at age and area: the geographic and environmental expansion of genera during the Ordovician Radiation

Although available paleobiological data indicate that the geographic ranges of marine species are maintained throughout their entire observable durations, other evidence suggests, by contrast, that the ranges of higher taxa expand as they age, perhaps in association with increased species richness. Here, I utilize a database of Ordovician genus occurrences collected from the literature for several paleocontinents to demonstrate that a significant aging of the global biota during the Ordovician Radiation was accompanied by a geographic and environmental expansion of genus ranges. The proportion of genera occurring in two or more paleocontinents in the database, and two or more environmental zones within a six-zone onshore-offshore framework, increased significantly in the Caradocian and Ashgillian. Moreover, widespread genera tended to be significantly older than their endemic counterparts, suggesting a direct link between their ages and their environmental and geographic extents. Expansion in association with aging was corroborated further by demonstrating this pattern directly among genera that ranged from the Tremadocian through the Ashgillian. Taken together, these results are significant not only for what they reveal about the kinetics of a major, global-scale diversification, but also for what they suggest about the interpretation of relationships between diversity trends at the alpha (within-community) and beta (between-community) levels.

NASA Discipline Exobiology↗
DOE OSTI2023

Thermal expansion of 4H and 6H SiC from 5 K to 340 K

The first thermal expansion measurements of the 4H and 6H polytypes of SiC below room temperature are reported. The measurements were carried out on single-crystal specimens using high-resolution capacitive-based dilatometry. For both polytypes, the thermal expansion coefficient is below 2.4 × 10 -6 1/K near room temperature. No phase transitions are observed over the 5 K to 340 K temperature range of the measurements. The thermal expansion coefficient α of 4H SiC is slightly anisotropic for measurements parallel and perpendicular to the crystallographic c axis with α ∥ about 2.2 × 10 -7 1/K larger than α ⟂ near room temperature. For 6H SiC no discernible anisotropy is observed. The differences in anisotropy can be understood by considering the ratio of hexagonal to cubic bonds of each polytype. Narrow regions with negative thermal expansion that are within the limits of our resolution (~ 1 x 10 -8 ) are observed in the vicinity of 30 K for both specimens. In conclusion, tabulated data, polynomial fits, fit parameters, and comparison to data based on lattice-parameter measurements are provided.

36 MATERIALS SCIENCE↗
NASA NTRS1988

A fast and accurate method for evaluating the nonrelativistic free-free Gaunt factor for hydrogenic ions

A fast method for obtaining a two-dimensional Chebyshev expansion of the nonrelativistic hydrogenic free-free Gaunt factor is presented which gives a maximum relative error of 0.7 percent over a wide range of temperatures and frequencies. The expansion derived by Karzas and Latter (1961) is used to derive primary values of the free-free Gaunt factor as a function of the initial and final electron energies. Thermal averages have been numerically computed and are presented in tabular form in intervals of 0.25 dex.

Hummer, D. G.↗
DOE OSTI2022

Finding quadruply imaged quasars with machine learning – I. Methods

ABSTRACT Strongly lensed quadruply imaged quasars (quads) are extraordinary objects. They are very rare in the sky and yet they provide unique information about a wide range of topics, including the expansion history and the composition of the Universe, the distribution of stars and dark matter in galaxies, the host galaxies of quasars, and the stellar initial mass function. Finding them in astronomical images is a classic ‘needle in a haystack’ problem, as they are outnumbered by other (contaminant) sources by many orders of magnitude. To solve this problem, we develop state-of-the-art deep learning methods and train them on realistic simulated quads based on real images of galaxies taken from the Dark Energy Survey, with realistic source and deflector models, including the chromatic effects of microlensing. The performance of the best methods on a mixture of simulated and real objects is excellent, yielding area under the receiver operating curve in the range of 0.86–0.89. Recall is close to 100 per cent down to total magnitude i ∼ 21 indicating high completeness, while precision declines from 85 per cent to 70 per cent in the range i ∼ 17–21. The methods are extremely fast: training on 2 million samples takes 20 h on a GPU machine, and 108 multiband cut-outs can be evaluated per GPU-hour. The speed and performance of the method pave the way to apply it to large samples of astronomical sources, bypassing the need for photometric pre-selection that is likely to be a major cause of incompleteness in current samples of known quads.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Thermal energy of a charm-meson molecule in a pion gas

The thermal corrections to the propagator of a loosely bound charm-meson molecule in a pion gas are calculated to next-to-leading order in the heavy-meson expansion using a zero-range effective field theory. Ultraviolet divergences in the charm-meson-pair self energy are canceled by corrections to the charm-meson-pair contact vertex. Terms that are singular at the charm-meson-pair threshold can be absorbed into thermal corrections to the rest energies and kinetic masses of the charm-meson constituents. The remaining terms reduce to a thermal correction to the binding momentum that is proportional to the pion number density and suppressed by the pion/charm-meson mass ratio. The correction gives a tiny decrease in the binding energy of the charm-meson molecule relative to the charm-meson-pair threshold in the pion gas and a change in its thermal width that is small compared to the thermal widths of the charm-meson constituents. These results are encouraging for the prospects of observing X(3872) and $T$$^{+}_{cc}$ (3875) in the expanding hadron gas produced by heavy-ion collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Borderline first-order magnetic phase transition in AlFe 2 B 2

The thermal evolution of lattice parameters coupled with heat capacity data provide insight into tailorable magnetism-structure attributes in the orthorhombic compound AlFe 2 B 2 that was synthesized with and without small additions of gallium. Temperature-dependent X-ray powder diffraction experiments conducted through the magnetic phase transition reveal that the a- and b-parameters of both samples increase with increasing temperature while the c-parameter decreases. While a weak volumetric thermal expansion is noted over a range of temperatures well below and above the magnetic phase transition, anomalous behavior was observed within the phase transition region itself to reveal a magnetostructural phase transition with borderline first-order character in the Ga-modified sample but of more second-order character in the Ga-free sample. It is established that the nearest-neighbor Fe-Fe interatomic distance within the (ab)-plane plays a dominant role in influencing the magneto-functional response of these compounds. The magnetocaloric properties are discussed in the context of temperature-induced changes of the interatomic bonding that are influenced by the hypothesized presence of iron antisite defects in the AlFe 2 B 2 lattice.

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

Surface oxygen exchange kinetics of mixed conducting oxides: Dilatometric vs electrical conductivity relaxation study

The surface oxygen exchange kinetics of mixed ionic-electronic conducting (MIEC) oxides play a crucial role in a variety of applications, including solid oxide fuel/electrolysis cells (SOFCs/SOECs), permeation membranes and sensors. To date, a variety of methods, including isotope exchange, electrical conductivity, optical absorptivity and thermogravimetry relaxation, and impedance spectroscopy have been used to measure the oxygen exchange coefficient of MIEC oxides. Each of these methods have their advantages and limitations, depending on the physical and chemical properties of the investigated materials and their sample dimensions and densities. Here, we demonstrate the ability to precisely measure the surface oxygen exchange coefficient (k chem ) of MIEC model material Pr 0.1 Ce 0.9 O 2-δ (PCO) by use of dilatometric relaxation measurements, particularly of interest for materials that exhibit larger chemical expansion coefficients. This is achieved by use of porous bulk specimens to ensure that the contribution of oxygen exchange to the overall kinetics is dominant. We demonstrate that k chem values extracted from chemical expansion relaxation measurements on PCO are nearly identical to those derived from electrical conductivity relaxation measurements. As a result, this provides the opportunity to precisely investigate the oxygen exchange and chemical expansion kinetics of a wide range of materials used in high-temperature applications, particularly where more conventional methods are difficult or inappropriate to apply.

(Pr,Ce)O2-x↗
DOE OSTI2021

A Rapid Decision Support Tool for Estimating Impacts of a Vadose Zone Volatile Organic Compound Source on Groundwater and Soil Gas

Diminishing rates of subsurface volatile contaminant removal by soil vapor extraction (SVE) oftentimes warrants an in‐depth performance assessment to guide remedy decision‐making processes. Such a performance assessment must include quantitative approaches to better understand the impact of remaining vadose zone contamination on soil gas and groundwater concentrations. The spreadsheet‐based Soil Vapor Extraction Endstate Tool (SVEET) software functionality has recently been expanded to facilitate quantitative performance assessments. The updated version, referred to as SVEET2, includes expansion of the input parameter ranges for describing a site (site geometry, source characteristics, etc.), an expanded list of contaminants, and incorporation of elements of the Vapor Intrusion Estimation Tool for Unsaturated‐zone Sources software to provide soil gas concentration estimates for use in vapor intrusion evaluation. As part of the update, SVEET2 was used to estimate the impact of a tetrachloroethene (PCE) vadose zone source on groundwater concentrations, comparing SVEET2 results to field‐observed values at an undisclosed site where SVE was recently terminated. PCE concentrations from three separate monitoring wells were estimated by SVEET2 to be within the range of 6.0–6.7 μg/L, as compared to actual field concentrations that ranged from 3 to 11 μg/L PCE. These data demonstrate that SVEET2 can rapidly provide representative quantitative estimates of impacts from a vadose zone contaminant source at field sites. Finally, in the context of the SVE performance assessment, such quantitative estimates provide a basis to support remedial and/or regulatory decisions regarding the continued need for vadose zone volatile organic compound remediation or technical justification for SVE termination, which can significantly reduce the cost to complete for a site.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Developing Machine Learning Interatomic Potential for Fe-Cr-Ni Alloys

Accurate prediction of creep and fatigue behavior of stainless steel at elevated temperatures in hydrogen environment requires fundamental understanding of alloy-hydrogen interaction at cross-scale including bulk lattice and key defects such as vacancies, grain boundaries, surfaces, stacking faults, dislocations, and precipitates. This project aims to predict creep behavior of 347H stainless steel with H using machine learning interatomic potentials based on first-principles density functional theory simulations. The Moment Tensor Potentials platform is adopted for this work since it demonstrates a fine balance between model accuracy and computational efficiency. The potential is well trained based on large amount of high-fidelity density functional theory calculations. The validation is carried out by comparing various important properties including short range order, coefficient of thermal expansion, elastic properties, stacking fault energy, grain boundary energy, and surface energy. This work lays the foundation for reliable atomistic simulation of high temperature hydrogen attack of stainless steel.

density functional theory (DFT)↗
NASA NTRS1977

Pauli correlations in heavy-ion collisions at high energies

We calculate the effects of short-range correlations on the Glauber expansion for nucleus-nucleus collisions using the Fermi gas model for nuclei. When we neglect the Pauli principle for collisions between heavy nuclei, calculation of the optical phase-shift function leads to non-unitary results and we cannot obtain cross sections. When we include Pauli correlations we find important cancellations in the optical phase-shift function, which make possible the calculation of total and differential cross sections for heavy nuclei.

Franco, V.↗
NASA NTRS1985

Optical Mounts for Cryogenic Beam Splitters

Spring-loaded optical mounts maintain flatness and alinement of rigid, framed, or pellicle beam splitters over wide temperature range, despite differences in thermal expansion amoung materials. Mounts permit optical adjustments at ambient temperature even though optical system operated subsequently within few degrees of absolute zero. Mounts useful as holders for integrated-circuit master patterns, survey targets, vibrating membranes, noise- or pressure-sensing membranes, osmosis filters, and fuel-cell elements.

Rudman, A. A.↗
NASA NTRS1985

Swirling flows in typical combustor geometries

The results of experimental attempts and subsequent computational efforts targeted at improving numerical models for swirling recirculating confined turbulent combustion flows are reported. Attention was focused on the mean flow patterns, scales and shapes of the recirculation zones, mapping the flowfield time-mean velocity, normal and Re shear stresses, and producing a predictive computer code based on the TEACH-T program. The work was performed mainly by graduate students. The studies covered swirl strengths, swirler performance, the effects of downstream contraction nozzle size and placement, expansion ratios, and inlet side-wall angles. The STARPIC program was developed in FORTRAN 4 for computing air flow through expansions and over a wide range of inlet swirl vane angles.

Lilley, D. G.↗
NASA NTRS1985

Simulation and modeling of homogeneous, compressed turbulence

Low Reynolds number homogeneous turbulence undergoing low Mach number isotropic and one-dimensional compression was simulated by numerically solving the Navier-Stokes equations. The numerical simulations were performed on a CYBER 205 computer using a 64 x 64 x 64 mesh. A spectral method was used for spatial differencing and the second-order Runge-Kutta method for time advancement. A variety of statistical information was extracted from the computed flow fields. These include three-dimensional energy and dissipation spectra, two-point velocity correlations, one-dimensional energy spectra, turbulent kinetic energy and its dissipation rate, integral length scales, Taylor microscales, and Kolmogorov length scale. Results from the simulated flow fields were used to test one-point closure, two-equation models. A new one-point-closure, three-equation turbulence model which accounts for the effect of compression is proposed. The new model accurately calculates four types of flows (isotropic decay, isotropic compression, one-dimensional compression, and axisymmetric expansion flows) for a wide range of strain rates.

Wu, C. T.↗
NASA NTRS1985

Effect of R(3+) ions on the structure and properties of lanthanum borate glasses

The present investigation of glass formation in the (mole percent) systems 25La2O3 (x)R2O3 (75-x)B2O3, where R = Al, Ga, and (25-x)La2O3 (x)Ln2O3 75B2O3, where Ln = Gd, Er, Y, notes that up to 25 mol pct Al2O3 or Ga2O3 can be substituted for B2O3, while no more than about 5 mol pct Ln2O3, substituted for La2O3, caused macro-phase separation. The substitution of either R2O3 or Ln2O3 in the lanthanum borate system changes the separation distance between adjacent B3O6 chains. The effect of this structural change on the molar volume, transformation temperature, thermal expansion coefficient, and transformation-range viscosity is discussed.

Chakraborty, I. N.↗