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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Infrared optical properties of α-alumina with the approach to melting: γ-like tetrahedral structure and small polaron conduction

The normal spectral emittance of α-Al{sub 2}O{sub 3} single crystal has been measured from room temperature up to the liquid state and from 20 cm{sup −1} up to 10 000 cm{sup −1}, in two polarization configurations. The spectra were fitted with a semi-quantum dielectric function model. AlO{sub 4} structure units are revealed within the phonon spectral range more than a hundred degrees below the melting point when heating from the solid state. In parallel, the anomalous increase of emittance observed within the transparency spectral range with the approach to melting appears strongly correlated. Implications on the electronic structure are discussed: the existence of small polaron conduction is suggested which has never been mentioned before.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Predicting Flaw-Induced Resonance Spectrum Shift with Theoretical Perturbation Analysis

Resonance inspection is an emerging non-destructive evaluation (NDE) technique which uses the resonance spectra differences between the good part population and the flawed parts to identify anomalous parts. It was previously established that finite-element (FE)-based modal analysis can be used to predict the resonance spectrum for an engineering scale part with relatively good accuracy. However, FE-based simulations can be time consuming in examining the spectrum shifts induced by all possible structural flaws. This paper aims at developing a computationally efficient perturbation technique to quantify the frequency shifts induced by small structural flaws, based on the FE simulated resonance spectrum for the perfect part. A generic automotive connecting rod is used as the example part for our study. The results demonstrate that the linear perturbation theory provides a very promising way in predicting frequency changes induced by small structural flaws. As the flaw size increases, the discrepancy between the perturbation analysis and the actual FE simulation results increases due to nonlinearity, yet the perturbation analysis is still able to predict the right trend in frequency shift.

Acoustics↗
DOE OSTI2015

A COMPACT HIGH VELOCITY CLOUD NEAR THE MAGELLANIC STREAM: METALLICITY AND SMALL-SCALE STRUCTURE

The Magellanic Stream (MS) is a well-resolved gaseous tail originating from the Magellanic Clouds. Studies of its physical properties and chemical composition are needed to understand its role in Galactic evolution. We investigate the properties of a compact HVC (CHVC 224.0-83.4-197) lying close on the sky to the MS to determine whether it is physically connected to the Stream and to examine its internal structure. Our study is based on analysis of HST/COS spectra of three QSOs (Ton S210, B0120-28, and B0117-2837) all of which pass through this single cloud at small angular separation (≲0.°72), allowing us to compare physical conditions on small spatial scales. No significant variation is detected in the ionization structure from one part of the cloud to the other. Using Cloudy photoionization models, toward Ton S210 we derive elemental abundances of [C/H] = –1.21 ± 0.11, [Si/H] = –1.16 ± 0.11, [Al/H] = –1.19 ± 0.17, and [O/H] = –1.12 ± 0.22, which agree within 0.09 dex. The CHVC abundances match the 0.1 solar abundances measured along the main body of the Stream. This suggests that the CHVC (and by extension the extended network of filaments to which it belongs) has an origin in the MS. It may represent a fragment that has been removed from the Stream as it interacts with the gaseous Galactic halo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

WE-AB-204-05: Harmonizing PET/CT Quantification in Multicenter Studies: A Case Study

Purpose: To present the implementation of a strategy to harmonize FDG PET/CT quantification (SUV), performed with different scanner models and manufacturers. Methods: The strategy was based on Boellaard (2011) and EARL FDG-PET/CT accreditation program, that propose quality control measurements for harmonizing scanner performance. A NEMA IEC Body phantom study was performed using four different devices: PHP-1 (Gemini TF Base, Philips); PHP-2 (Gemini GXL, Philips); GEH (Discovery 600, General Electric); SMS (Biograph Hi-Rez 16, Siemens). The SUV Recovery Coefficient (RC) was calculated using the clinical protocol and other clinically relevant reconstruction parameters. The most appropriate reconstruction parameters (MARP) for SUV harmonization, in each scanner, are those which achieve EARL harmonizing standards. They were identified using the lowest root mean square errors (RMSE). To evaluate the strategy’s effectiveness, the Maximum Differences (MD) between the clinical and MARP RC values were calculated. Results: The reconstructions parameters that obtained the lowest RMSE are: FBP 5mm (PHP-1); LOR-RAMLA 2i0.008l (PHP-2); VuePointHD 2i32s10mm (GEH); and FORE+OSEM 4i8s6mm (SMS). Thus, to ensure that quantitative PET image measurements are interchangeable between these sites, images must be reconstructed with the above-mentioned parameters. Although, a decoupling between the best image for PET/CT qualitative analysis and the best image for quantification studies was observed. The MD showed that the strategy was effective in reducing the variability of SUV quantification for small structures (<17mm). Conclusion: The harmonization strategy of the SUV quantification implemented with these devices was effective in reducing the variability of small structures quantification, minimizing the inter-scanner and inter-institution differences in quantification. However, it is essential that, in addition to the harmonization of quantification, the standardization of the methodology of patient preparation must be maintained, in order to minimize the SUV variability due to biological factors. Financial support by CAPES.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Fast event-based electron counting for small-molecule structure determination by MicroED

Electron counting helped realize the resolution revolution in single-particle cryoEM and is now accelerating the determination of MicroED structures. Its advantages are best demonstrated by new direct electron detectors capable of fast (kilohertz) event-based electron counting (EBEC). This strategy minimizes the inaccuracies introduced by coincidence loss (CL) and promises rapid determination of accurate structures. We used the Direct Electron Apollo camera to leverage EBEC technology for MicroED data collection. Given its ability to count single electrons, the Apollo collects high-quality MicroED data from organic small-molecule crystals illuminated with incident electron beam flux densities as low as 0.01–0.045 e − /Å 2 /s. Under even the lowest flux density (0.01 e − /Å 2 /s) condition, fast EBEC data produced ab initio structures of a salen ligand (268 Da) and biotin (244 Da). Each structure was determined from a 100° wedge of data collected from a single crystal in as few as 50 s, with a delivered fluence of only ∼0.5 e − /Å 2 . Fast EBEC data collected with a fluence of 2.25 or 3.33 e − /Å 2 also facilitated a 1.5 Å structure of thiostrepton (1665 Da). While refinement of these structures appeared unaffected by CL, a CL adjustment applied to EBEC data further improved the distribution of intensities measured from the salen ligand and biotin crystals. However, CL adjustment only marginally improved the refinement of their corresponding structures, signaling the already high counting accuracy of detectors with counting rates in the kilohertz range. Overall, by delivering low-dose structure-worthy data, fast EBEC collection strategies open new possibilities for high-throughput MicroED.

EBEC↗
DOE OSTI2016

Hidden sector hydrogen as dark matter: Small-scale structure formation predictions and the importance of hyperfine interactions

Here, we study the atomic physics and the astrophysical implications of a model in which the dark matter is the analog of hydrogen in a secluded sector. The self interactions between dark matter particles include both elastic scatterings as well as inelastic processes due to a hyperfine transition. The self-interaction cross sections are computed by numerically solving the coupled Schrödinger equations for this system. We show that these self interactions exhibit the right velocity dependence to explain the low dark matter density cores seen in small galaxies while being consistent with all constraints from observations of clusters of galaxies. For a viable solution, the dark hydrogen mass has to be in 10--100 GeV range and the dark fine-structure constant has to be larger than 0.02. Precisely for this range of parameters, we show that significant cooling losses may occur due to inelastic excitations to the hyperfine state and subsequent decays, with implications for the evolution of low-mass halos and the early growth of supermassive black holes. Cooling from excitations to higher n levels of dark hydrogen and subsequent decays is possible at the cluster scale, with a strong dependence on halo mass. We show that the minimum halo mass is in the range of 10 3.5 to 10 7 M ⊙ for the viable regions of parameter space, significantly larger than the typical predictions for weakly-interacting dark matter models. Finally, this pattern of observables in cosmological structure formation is unique to this model, making it possible to rule in or rule out hidden sector hydrogen as a viable dark matter model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Human HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors

Herein we report the discovery of a family of novel yet simple, amino-acid derived class I HDAC inhibitors that demonstrate isoform selectivity via access to the internal acetate release channel. Isoform selectivity criteria is discussed on the basis of X-ray crystallography and molecular modeling of these novel inhibitors bound to HDAC8, potentially revealing insights into the mechanism of enzymatic function through novel structural features revealed at the atomic level.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Small-x structure of oxygen and neon isotopes as seen by the Large Hadron Collider

Results on collisions of O-16 nuclei performed at the Relativistic Heavy Ion Collider (RHIC) have been presented for the first time at Quark Matter 2023 by the STAR collaboration. O-16+O-16 collisions are also expected to take place in the near future at the Large Hadron Collider (LHC) at much higher beam energies. We explore the potential of beam-energy-dependent studies for this system to probe small-x dynamics and QCD evolution. We perform 3+1D IP-Glasma simulations to predict the rapidity dependence of the initial geometry of light-ion collisions, focusing on O-16+O-16 and Ne-20+Ne-20 collisions at root s(NN) = 70 GeV and 7 TeV. The choice of Ne-20 is motivated by its strongly elongated geometry, which may respond differently to the effect of the high-energy evolution compared to the more spherical O-16. We find that smearing induced by soft gluon production at high energy causes mild variations in the initial-state eccentricities as a function of the collision energy. These effects could be resolved in future experiments and deserve further investigation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Measurement of the small-scale structure of the intergalactic medium using close quasar pairs

Using quasar pairs to measure smoothness Space between galaxies is filled with a tenuous gas known as the intergalactic medium (IGM). The presence of hydrogen atoms in the IGM at different redshifts imprints a series of absorption lines in the spectra of background quasars. Rorai et al. studied pairs of closely spaced quasars and quantified how similar their absorption lines are as a function of transverse separation and redshift. They thus assessed the smoothness of the IGM on relatively small scales—several times the size of a galaxy. The results constrain interactions between galaxies and the IGM, such as heating by ultraviolet photons. Science , this issue p. 418

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Heliospheric influence on the anisotropy of TeV cosmic rays

This paper provides a theory of using Liouville's theorem to map the anisotropy of TeV cosmic rays seen at Earth using the particle distribution function in the local interstellar medium (LISM). The ultimate source of cosmic ray anisotropy is the energy, pitch angle, and spatial dependence of the cosmic ray distribution function in the LISM. Because young nearby cosmic ray sources can make a special contribution to the cosmic ray anisotropy, the anisotropy depends on the source age, distance and magnetic connection, and particle diffusion of these cosmic rays, all of which make the anisotropy sensitive to the particle energy. When mapped through the magnetic and electric field of a magnetohydrodynamic model heliosphere, the large-scale dipolar and bidirectional interstellar anisotropy patterns become distorted if they are seen from Earth, resulting in many small structures in the observations. Best fits to cosmic ray anisotropy measurements have allowed us to estimate the particle density gradient and pitch angle anisotropies in the LISM. It is found that the heliotail, hydrogen deflection plane, and the plane perpendicular to the LISM magnetic field play a special role in distorting cosmic ray anisotropy. These features can lead to an accurate determination of the LISM magnetic field direction and polarity. The effects of solar cycle variation, the Sun's coronal magnetic field, and turbulence in the LISM and heliospheric magnetic fields are minor but clearly visible at a level roughly equal to a fraction of the overall anisotropy amplitude. The heliospheric influence becomes stronger at lower energies. Below 1 TeV, the anisotropy is dominated by small-scale patterns produced by disturbances in the heliosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Cofacial Versus Coplanar Arrangement in Centrosymmetric Packing Dimers of Dipolar Small Molecules: Structural Effects on the Crystallization Behaviors and Optoelectronic Characteristics

Two D-π–A-A molecules ( MIDTP and TIDTP ) composed of an electron-rich ditolylamino group (D) and an electron-deficient 5-dicyanovinylenylpyrimidine (A-A) fragment bridged together with indeno[1,2- b ]thiophene (IDT) were synthesized. These molecules provide an opportunity to examine in-depth the impact of side-chain variations (methyl vs p -tolyl) on the crystallization behaviors, solid-state morphology, physical properties, and optoelectronic characteristics relevant for practical applications. X-ray analyses on single-crystal structures indicate that methyl-substituted MIDTP forms “coplanar antiparallel dimers” via C–H···S interactions and organizes into an ordered slip-staircase arrays. In contrast, p -tolyl-bearing TIDTP shows “cofacial centrosymmetric dimers” via π–π interactions and packs into a less-ordered layered structures. The X-ray diffraction analyses upon thermal treatment are consistent with a superior crystallinity of MIDTP , as compared to that of TIDTP . This difference indicates a greater propensity to organization by introduction of the smaller methyl group versus the bulkier p -tolyl group. The increased propensity for order by MIDTP facilitates the crystallization of MIDTP in both solution-processed and vacuum-deposited thin films. MIDTP forms solution-processed single-crystal arrays that deliver OFET hole mobility of 6.56 × 10 –4 cm 2 V –1 s –1 , whereas TIDTP only forms amorhpous films that gave lower hole mobility of 1.34 × 10 –5 cm 2 V –1 s –1 . MIDTP and TIDTP were utilized to serve as donors together with C 70 as acceptor in the fabrication of small-molecule organic solar cells (SMOSCs) with planar heterojunction (PHJ) or planar-mixed heterojunction (PMHJ) device architectures. OPV devices based on higher crystalline MIDTP delivered power conversion efficiencies (PCEs) of 2.5% and 4.3% for PHJ and PMHJ device, respectively, which are higher than those of TIDTP -based cells. Finally, the improved PCEs of MIDTP -based devices are attributed to better hole-transport character.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Influence of Cr doping on the stability and structure of small cobalt oxide clusters

The stability of mass-selected pure cobalt oxide and chromium doped cobalt oxide cluster cations, Co{sub n}O{sub m}{sup +} and Co{sub n−1}CrO{sub m}{sup +} (n = 2, 3; m = 2–6 and n = 4; m = 3–8), has been investigated using photodissociation mass spectrometry. Oxygen-rich Co{sub n}O{sub m}{sup +} clusters (m ⩾ n + 1 for n = 2, 4 and m ⩾ n + 2 for n = 3) prefer to photodissociate via the loss of an oxygen molecule, whereas oxygen poorer clusters favor the evaporation of oxygen atoms. Substituting a single Co atom by a single Cr atom alters the dissociation behavior. All investigated Co{sub n−1}CrO{sub m}{sup +} clusters, except CoCrO{sub 2}{sup +} and CoCrO{sub 3}{sup +}, prefer to decay by eliminating a neutral oxygen molecule. Co{sub 2}O{sub 2}{sup +}, Co{sub 4}O{sub 3}{sup +}, Co{sub 4}O{sub 4}{sup +}, and CoCrO{sub 2}{sup +} are found to be relatively difficult to dissociate and appear as fragmentation product of several larger clusters, suggesting that they are particularly stable. The geometric structures of pure and Cr doped cobalt oxide species are studied using density functional theory calculations. Dissociation energies for different evaporation channels are calculated and compared with the experimental observations. The influence of the dopant atom on the structure and the stability of the clusters is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

RECOVERY OF THE CANDIDATE PROTOPLANET HD 100546 b WITH GEMINI/NICI AND DETECTION OF ADDITIONAL (PLANET-INDUCED?) DISK STRUCTURE AT SMALL SEPARATIONS

We report the first independent, second epoch (re-)detection of a directly imaged protoplanet candidate. Using L' high-contrast imaging of HD 100546 taken with the Near-Infrared Coronagraph and Imager on Gemini South, we recover ''HD 100546 b'' with a position and brightness consistent with the original Very Large Telescope/NAos-COnica detection from Quanz et al., although data obtained after 2013 will be required to decisively demonstrate common proper motion. HD 100546 b may be spatially resolved, up to ≈12-13 AU in diameter, and is embedded in a finger of thermal IR-bright, polarized emission extending inward to at least 0.''3. Standard hot-start models imply a mass of ≈15 M{sub J} . However, if HD 100546 b is newly formed or made visible by a circumplanetary disk, both of which are plausible, its mass is significantly lower (e.g., 1-7 M{sub J} ). Additionally, we discover a thermal IR-bright disk feature, possibly a spiral density wave, at roughly the same angular separation as HD 100546 b but 90° away. Our interpretation of this feature as a spiral arm is not decisive, but modeling analyses using spiral density wave theory implies a wave launching point exterior to ≈0.''45 embedded within the visible disk structure: plausibly evidence for a second, hitherto unseen, wide-separation planet. With one confirmed protoplanet candidate and evidence for one to two others, HD 100546 is an important evolutionary precursor to intermediate-mass stars with multiple super-Jovian planets at moderate/wide separations like HR 8799.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SMALL-SCALE STRUCTURING OF ELLERMAN BOMBS AT THE SOLAR LIMB

Ellerman bombs (EBs) have been widely studied in recent years due to their dynamic, explosive nature and apparent links to the underlying photospheric magnetic field implying that they may be formed by magnetic reconnection in the photosphere. Despite a plethora of researches discussing the morphologies of EBs, there has been a limited investigation of how these events appear at the limb, specifically, whether they manifest as vertical extensions away from the disk. In this article, we make use of high-resolution, high-cadence observations of an Active Region at the solar limb, collected by the CRisp Imaging SpectroPolarimeter (CRISP) instrument, to identify EBs and infer their physical properties. The upper atmosphere is also probed using the Solar Dynamic Observatory's Atmospheric Imaging Assembly (SDO/AIA). We analyze 22 EB events evident within these data, finding that 20 appear to follow a parabolic path away from the solar surface at an average speed of 9 km s{sup –1}, extending away from their source by 580 km, before retreating back at a similar speed. These results show strong evidence of vertical motions associated with EBs, possibly explaining the dynamical ''flaring'' (changing in area and intensity) observed in on-disk events. Two in-depth case studies are also presented that highlight the unique dynamical nature of EBs within the lower solar atmosphere. The viewing angle of these observations allows for a direct linkage between these EBs and other small-scale events in the Hα line wings, including a potential flux emergence scenario. The findings presented here suggest that EBs could have a wider-reaching influence on the solar atmosphere than previously thought, as we reveal a direct linkage between EBs and an emerging small-scale loop, and other near-by small-scale explosive events. However, as previous research found, these extensions do not appear to impact upon the Hα line core, and are not observed by the SDO/AIA EUV filters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A high-resolution X-ray and optical study of SN 1006: asymmetric expansion and small-scale structure in a type IA supernova remnant

We introduce a deep (670 ks) X-ray survey of the entire SN 1006 remnant from the Chandra X-Ray Observatory, together with a deep Hα image of SN 1006 from the 4 m Blanco telescope at CTIO. Comparison with Chandra images from 2003 gives the first measurement of the X-ray proper motions around the entire periphery, carried out over a 9 yr baseline. We find that the expansion velocity varies significantly with azimuth. The highest velocity of ∼7400 km s{sup –1} (almost 2.5 times that in the northwest (NW)) is found along the southeast (SE) periphery, where both the kinematics and the spectra indicate that most of the X-ray emission stems from ejecta that have been decelerated little, if at all. Asymmetries in the distribution of ejecta are seen on a variety of spatial scales. Si-rich ejecta are especially prominent in the SE quadrant, while O and Mg are more uniformly distributed, indicating large-scale asymmetries arising from the explosion itself. Neon emission is strongest in a sharp filament just behind the primary shock along the NW rim, where the pre-shock density is highest. Here the Ne is likely interstellar, while Ne within the shell may include a contribution from ejecta. Within the interior of the projected shell we find a few isolated 'bullets' of what appear to be supernova ejecta that are immediately preceded by bowshocks seen in Hα, features that we interpret as ejecta knots that have reached relatively dense regions of the surrounding interstellar medium, but that appear in the interior in projection. Recent three-dimensional hydrodynamic models for Type Ia supernovae display small-scale features that strongly resemble the ones seen in X-rays in SN 1006; an origin in the explosion itself or from subsequent hydrodynamic instabilities both remain viable options. We have expanded the search for precursor X-ray emission ahead of a synchrotron-dominated shock front, as expected from diffusive shock acceleration theory, to numerous regions along both the northeast and southwest rims of the shell. Our data require that a precursor be thinner than about 3'', and fainter than about 5% of the post-shock peak. These limits suggest that the magnetic field is amplified by a factor of seven or more in a narrow precursor region, promoting diffusive particle acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Multi-component Dark Matter and small scale structure formation

We consider the evolution of non-thermal dark matter perturbations in models which contain both Weakly Interacting Massive Particles (WIMPs) and axions. Using constraints from existing observations we examine the percentage of WIMPs and axions that may comprise the cosmological dark matter budget in models with an Early Matter Dominated Epoch (EMDE) — where entropy production is important. After carefully tracking the thermal evolution of the various species by solving the Boltzmann equations, we consider the enhancement of perturbations that may have led to early structure formation for axions and WIMPs. We investigate the impact of enhanced perturbations on the parameter space of both species, after imposing existing constraints from indirect detection experiments. Given these constraints we establish the feasibility of axions to form miniclusters in the early universe in EMDEs for a given percentage of allowed WIMPs. We find that EMDEs with low reheat temperatures near the BBN limit are preferred for axion minicluster formation. When the EMDE is caused by string moduli, the WIMP contribution to the relic density is set by the moduli branching to dark matter at the level of ≲ $\mathcal{O}$ (10 −4 ).

79 ASTRONOMY AND ASTROPHYSICS↗