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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Probing Fe–V Bonding in a C 3 -Symmetric Heterobimetallic Complex

Direct metal–metal bonding of two distinct first-row transition metals remains relatively unexplored compared to their second- and third-row heterobimetallic counterparts. Herein, a recently reported Fe–V triply bonded species, [V( i PrNPPh 2 ) 3 FeI] (1; Kuppuswamy, S.; Powers, T. M.; Krogman, J. P.; Bezpalko, M. W.; Foxman, B. M.; Thomas, C. M. Vanadium–iron complexes featuring metal–metal multiple bonds. Chem. Sci. 2013, 4, 3557–3565), is studied using high-frequency electron paramagnetic resonance, field- and temperature-dependent 57 Fe nuclear gamma resonance (Mössbauer) spectroscopy, and high-field electron-electron double resonance detected nuclear magnetic resonance. From the use of this suite of physical methods, we have observed the electronic structure of 1. These studies allow us to establish the effective $ \tilde{g} $ tensors as well as the Fe/V electro-nuclear hyperfine interaction tensors of the spin S = 1/2 ground state. We have rationalized these tensors in the context of ligand field theory supported by quantum chemical calculations. This theoretical analysis suggests that the S = 1/2 ground state originates from a single unpaired electron predominately localized on the Fe site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Constraining Aging Processes of Black Carbon in the Community Atmosphere Model Using Environmental Chamber Measurements

Abstract The direct radiative forcing of black carbon aerosol (BC) on the Earth system remains unsettled, largely due to the uncertainty with physical properties of BC throughout their lifecycle. Here we show that ambient chamber measurements of BC properties provide a novel constraint on the crude BC aging representation in climate models. Observational evidence for significant absorption enhancement of BC can be reproduced when the aging processes in the four‐mode version of the Modal Aerosol Module (MAM4) aerosol scheme in the Community Atmosphere Model version 5 are calibrated by the recent in situ chamber measurements. An observation‐based scaling method is developed in the aging timescale calculation to alleviate the influence of biases in the simulated model chemical composition. Model sensitivity simulations suggest that the different monolayer settings in the BC aging parameterization of MAM4 can cause as large as 26% and 24% differences in BC burden and radiative forcing, respectively. We also find that an increase in coating materials (e.g., sulfate and secondary organic aerosols) reduces BC lifetime by increasing the hygroscopicity of the mixture but enhances its absorption, resulting in a net increase in BC direct radiative forcing. Our results suggest that accurate simulations of BC aging processes as well as other aerosol species are equally important in reducing the uncertainty of BC forcing estimation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Cryo-electron tomography provides topological insights into mutant huntingtin exon 1 and polyQ aggregates

Huntington disease (HD) is a neurodegenerative trinucleotide repeat disorder caused by an expanded poly-glutamine (polyQ) tract in the mutant huntingtin (mHTT) protein. The formation and topology of filamentous mHTT inclusions in the brain (hallmarks of HD implicated in neurotoxicity) remain elusive. Using cryo-electron tomography and subtomogram averaging, here we show that mHTT exon 1 and polyQ-only aggregates in vitro are structurally heterogenous and filamentous, similar to prior observations with other methods. Yet, we find filaments in both types of aggregates under ~2 nm in width, thinner than previously reported, and regions forming large sheets. In addition, our data show a prevalent subpopulation of filaments exhibiting a lumpy slab morphology in both aggregates, supportive of the polyQ core model. This provides a basis for future cryoET studies of various aggregated mHTT and polyQ constructs to improve their structure-based modeling as well as their identification in cells without fusion tags.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

The Fecal Microbial Community of Breast-fed Infants from Armenia and Georgia

Multiple factors help shape the infant intestinal microbiota early in life. Environmental conditions such as the presence of bioactive molecules from breast milk dictate gut microbial growth and survival. Infants also receive distinct, personalized, bacterial exposures leading to differential colonization. Microbial exposures and gut environmental conditions differ between infants in different locations, as does the typical microbial community structure in an infant’s gut. Here we evaluate potential influences on the infant gut microbiota through a longitudinal study on cohorts of breast-fed infants from the neighboring countries of Armenia and Georgia, an area of the world for which the infant microbiome has not been previously investigated. Marker gene sequencing of 16S ribosomal genes revealed that the gut microbial communities of infants from these countries were dominated by bifidobacteria, were different from each other, and were marginally influenced by their mother’s secretor status. Species-level differences in the bifidobacterial communities of each country and birth method were also observed. These community differences suggest that environmental variation between individuals in different locations may influence the gut microbiota of infants.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Methods and preliminary measurement results of liquid Li wettability

A test of lithium wettability was performed in high vacuum (< 3 × 10{sup −4} Pa). High magnification images of Li droplets on stainless steel substrates were produced and processed using the MATLAB{sup ®} program to obtain clear image edge points. In contrast to the more standard “θ/2” or polynomial fitting methods, ellipse fitting of the complete Li droplet shape resulted in reliable contact angle measurements over a wide range of contact angles. Using the ellipse fitting method, it was observed that the contact angle of a liquid Li droplet on a stainless steel substrate gradually decreased with increasing substrate temperature. The critical wetting temperature of liquid Li on stainless steel was observed to be about 290 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Nanocrystalline SiC formed by annealing of a-SiC:H on Si substrates: A study of dopant interdiffusion

Nanocrystalline silicon carbide (nc-SiC) is an interesting material for electronics applications, both in its own right and as a host matrix for silicon quantum dots. When synthesized by annealing of a-SiC:H on Si substrates, interdiffusion of dopants occurs if either the a-SiC:H or the Si substrate is doped. Annealing a-SiC:H on highly boron-doped substrates at 1100 °C leads to a fairly homogeneous doping level of ≥4 × 10{sup 19} cm{sup −3} throughout the nc-SiC film. An unexpected anomaly in secondary ion mass spectroscopy quantification is observed and a method to circumvent it is shown. The nanostructure of the nc-SiC is only weakly affected as most of the diffusion occurs after the onset of crystallization. Annealing of doped a-SiC:H on Si substrates at 1100 °C leads to strong free carrier absorption at infrared wavelengths. This is demonstrated to originate from dopants that have diffused from the a-SiC:H to the Si substrate, and a method is developed to extract from it the doping profile in the Si substrate. The detection limit of this method is estimated to be ≤6 × 10{sup 13} cm{sup −2}. Doping levels of (0.5–3.5) × 10{sup 19} cm{sup −3} are induced at the Si substrate surface by both boron and phosphorus-doped a–SiC:H. When the Si substrate is doped opposite to the a-SiC:H p–n junctions are induced at a depth of 0.9–1.4 μm within the Si substrate for substrate resistivities of 1–10 Ω cm. Implications for different solar cell architectures are discussed. Dopant diffusion can be strongly reduced by lowering the annealing temperature to 1000 °C, albeit at the expense of reduced crystallinity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Physical properties of electron beam evaporated CdTe and CdTe:Cu thin films

In this paper, we report on physical properties of pure and Cu doped cadmium telluride (CdTe) films deposited onto corning 7059 microscopic glass substrates by electron beam evaporation technique. X-ray diffraction study showed that all the deposited films belong to amorphous nature. The average transmittance of the films is varied between 77% and 90%. The optical energy band gap of pure CdTe film is 1.57 eV and it decreased to 1.47 eV upon 4 wt. % of Cu addition, which may be due to the extension of localized states in the band structure. The refractive index of the films was calculated using Swanepoel method. It was observed that the dispersion data obeyed the single oscillator of the Wemple-Didomenico model, from which the dispersion energy (E{sub d}) parameters, dielectric constants, plasma frequency, and oscillator energy (E{sub o}) of CdTe and CdTe:Cu films were calculated and discussed in detail with the light of possible mechanisms underlying the phenomena. The variation in intensity of photoluminescence band edge emission peak observed at 820 nm with Cu dopant is due to the change in surface state density. The observed trigonal lattice of Te peaks in the micro-Raman spectra confirms the p-type conductive nature of films, which was further corroborated by the Hall effect measurement. The lowest resistivity of 6.61 × 10{sup 4} Ω cm was obtained for the CdTe:Cu (3 wt. %) film.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Interaction of a pseudo-π C—C bond with cuprous and argentous chlorides: Cyclopropane⋯CuCl and cyclopropane⋯AgCl investigated by rotational spectroscopy and ab initio calculations

Strongly bound complexes (CH{sub 2}){sub 3}⋯MCl (M = Cu or Ag), formed by non-covalent interaction of cyclopropane and either cuprous chloride or argentous chloride, have been generated in the gas phase by means of the laser ablation of either copper or silver metal in the presence of supersonically expanded pulses of a gas mixture containing small amounts of cyclopropane and carbon tetrachloride in a large excess of argon. The rotational spectra of the complexes so formed were detected with a chirped-pulse, Fourier transform microwave spectrometer and analysed to give rotational constants and Cu and Cl nuclear quadrupole coupling constants for eight isotopologues of each of (CH{sub 2}){sub 3}⋯CuCl and (CH{sub 2}){sub 3}⋯AgCl. The geometry of each of these complexes was established unambiguously to have C{sub 2v} symmetry, with the three C atoms coplanar, and with the MCl molecule lying along a median of the cyclopropane C{sub 3} triangle. This median coincides with the principal inertia axis a in each of the two complexes (CH{sub 2}){sub 3}⋯MCl. The M atom interacts with the pseudo-π bond linking the pair of equivalent carbon atoms {sup F}C (F = front) nearest to it, so that M forms a non-covalent bond to one C—C edge of the cyclopropane molecule. The (CH{sub 2}){sub 3}⋯MCl complexes have similar angular geometries to those of the hydrogen- and halogen-bonded analogues (CH{sub 2}){sub 3}⋯HCl and (CH{sub 2}){sub 3}⋯ClF, respectively. Quantitative details of the geometries were determined by interpretation of the observed rotational constants and gave results in good agreement with those from ab initio calculations carried out at the CCSD(T)(F12*)/aug-cc-pVTZ-F12 level of theory. Interesting geometrical features are the lengthening of the {sup F}C—{sup F}C bond and the shrinkage of the two equivalent {sup B}C—{sup F}C (B = back) bonds relative to the C—C bond in cyclopropane itself. The expansions of the {sup F}C—{sup F}C bond are 0.1024(9) Å and 0.0727(17) Å in (CH{sub 2}){sub 3}⋯CuCl and (CH{sub 2}){sub 3}⋯AgCl, respectively, according to the determined r{sub 0} geometries. The C—C bond lengthening is in each case about four times that observed by similar methods in the corresponding complexes of MCl with ethyne and ethene, even though the cyclopropane complexes are more weakly bound than their ethyne and ethene analogues. Reasons for the larger increase in r(CC) in the pseudo-π complexes are discussed.

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

Neutron driplines for Ca and Pb using modified relativistic mean field (MRMF) model

The position of two neutron driplines for Ca and Pb nuclei are studied using four different parameter sets obtained from Modified Relativistic Mean Field (MRMF) model. The roles of isovector-isoscalar and electromagnetic exchange couplings to predict the position of two neutron driplines for Ca and Pb nuclei are also investigated. The prediction of the position of nuclei dripline is calculated using two different methods, i.e., by observing the separation energy of two neutrons in the corresponding isotopes chains and analyzing the corresponding single particle energies. Our results showed that the appearance of driplines for Ca and Pb nuclei are influenced by all these couplings that characterized by different position prediction on each parameter set.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

PIC simulation of compressive and rarefactive dust ion-acoustic solitary waves

The nonlinear propagations of dust ion-acoustic solitary waves in a collisionless four-component unmagnetized dusty plasma system containing nonextensive electrons, inertial negative ions, Maxwellian positive ions, and negatively charged static dust grains have been investigated by the particle-in-cell method. By comparing the simulation results with those obtained from the traditional reductive perturbation method, it is observed that the rarefactive KdV solitons propagate stably at a low amplitude, and when the amplitude is increased, the prime wave form evolves and then gradually breaks into several small amplitude solitary waves near the tail of soliton structure. The compressive KdV solitons propagate unstably and oscillation arises near the tail of soliton structure. The finite amplitude rarefactive and compressive Gardner solitons seem to propagate stably.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A dual high-energy radiography platform with 15 μ m resolution at the National Ignition Facility

To study matter at extreme densities and pressures, we need mega laser facilities such as the National Ignition Facility as well as creative methods to make observations during timescales of a billionth of a second. To facilitate this, we developed a platform and diagnostic to characterize a new point-projection radiography configuration using two micro-wires irradiated by a short pulse laser system that provides a large field of view with up to 3.6 ns separation between images. In this work, we used tungsten-carbide solid spheres as reference objects and inferred characteristics of the back-lighter source using a forward-fitting algorithm. The resolution of the system is inferred to be 15 μm (using 12.5 μm diameter wires). The bremsstrahlung temperature of the source is 70–300 keV, depending on laser energy and coupling efficiency. By adding the images recorded on multiple stacked image plates, the signal-to-noise of the system is nearly doubled. The imaging characterization technique described here can be adapted to most point-projection platforms where the resolution, spectral contrast, and signal-to-noise are important.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Iterative subspace algorithms for finite-temperature solution of Dyson equation

One-particle Green’s functions obtained from the self-consistent solution of the Dyson equation can be employed in the evaluation of spectroscopic and thermodynamic properties for both molecules and solids. However, typical acceleration techniques used in the traditional quantum chemistry self-consistent algorithms cannot be easily deployed for the Green’s function methods because of a non-convex grand potential functional and a non-idempotent density matrix. Moreover, the optimization problem can become more challenging due to the inclusion of correlation effects, changing chemical potential, and fluctuations of the number of particles. In this paper, we study acceleration techniques to target the self-consistent solution of the Dyson equation directly. We use the direct inversion in the iterative subspace (DIIS), the least-squared commutator in the iterative subspace (LCIIS), and the Krylov space accelerated inexact Newton method (KAIN). We observe that the definition of the residual has a significant impact on the convergence of the iterative procedure. Based on the Dyson equation, we generalize the concept of the commutator residual used in DIIS and LCIIS and compare it with the difference residual used in DIIS and KAIN. The commutator residuals outperform the difference residuals for all considered molecular and solid systems within both GW and GF2. For a number of bond-breaking problems, we found that an easily obtained high-temperature solution with effectively suppressed correlations is a very effective starting point for reaching convergence of the problematic low-temperature solutions through a sequential reduction of temperature during calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quantitative time-resolved diagnostics of electric field dynamics during individual plasma breakdown events using burst laser pulse electric field induced second harmonic generation

In plasma discharges, the acceleration of electrons by a fast varying electric field and the subsequent collisional electron energy transfer determines the plasma dynamics, chemical reactivity, and breakdown. Current in situ electric field measurements require reconstruction of the temporal profile over many observations. However, such methods are unsuitable for non-repetitive and unstable plasmas. Here, in this paper, we present a method for creating “movies” of dynamic electric fields in a single acquisition at sample rates of 500 × 10 6 fps. This ultrafast diagnostic was demonstrated in radio frequency electric fields between two parallel plates in air, as well as in Ar nanosecond-pulsed single-sided dielectric barrier discharges.

42 ENGINEERING↗
DOE OSTI2020

Temperature estimation in a spatially inhomogeneous flame by diode laser absorption spectroscopy

A two-temperature (2T) model is proposed for estimating the temperature of a spatially inhomogeneous hot zone using single-beam diode laser absorption spectrometry. The proposed algorithm is based on fitting experimental absorption spectra by a linear combination of two database-simulated single-temperature spectra with different temperatures. The model efficiency is experimentally demonstrated when determining the temperature in different flame zones of a Wolfgard – Parker slot burner. The proposed 2T algorithm is used to find the maximum and minimum temperatures in different flame sections, which are compared with local temperatures in the same flame zones measured by the method of coherent anti-Stokes Raman scattering (CARS). It is shown that the maximum temperatures determined by the proposed 2T algorithm are in good agreement with CARS data in flame zones where high-temperature regions prevail. A good agreement between the minimum temperatures obtained by these two methods is also observed for predominantly cold zones. (paper)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Line-depth ratios in H-band spectra to determine effective temperatures of G- and K-type giants and supergiants

The stellar effective temperature is the fundamental parameter of stellar atmospheres. It characterizes the spectra and plays an essential role in chemical abundance analysis. Previous optical studies have shown that line-depth ratios (LDRs) are good indicators of the effective temperature. Essentially, the ratios of absorption lines with different excitation potentials can be used as temperature scales. The most important advantage of LDRs is their robustness against interstellar reddening and extinction. Furthermore, the scales are constructed and calibrated empirically by observables. Although this method is well-established for optical spectra, we require infrared high-resolution spectroscopy to access the most obscured stars in the Galactic disk and thereby understand the Milky Way’s structure and evolution in the innermost region. This study newly derives the temperature scales from the LDRs in infrared spectra. We explored LDRs in the high-resolution H-band spectra (1.4–1.8 μm) of well-known stars in the solar neighborhood obtained with Subaru/infrared camera and spectrograph. We found nine pairs of absorption lines whose LDRs allow us to determine the temperatures of G- and K-type giants/supergiants to an accuracy of ∼60 K. Checking the dependency of our scales on stellar parameters, we found that our developed temperature scales may slightly bias the estimates for low-metal stars, [Fe/H] < −0.3 dex.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Revisiting the axion bounds from the Galactic white dwarf luminosity function

It has been shown that the shape of the luminosity function of white dwarfs (WDLF) is a powerful tool to check for the possible existence of DFSZ-axions, a proposed but not yet detected type of weakly interacting particles. With the aim of deriving new constraints on the axion mass, we compute in this paper new theoretical WDLFs on the basis of WD evolving models that incorporate the feedback of axions on the thermal structure of the white dwarf. We find that the impact of the axion emission into the neutrino emission can not be neglected at high luminosities M{sub Bol}∼< 8) and that the axion emission needs to be incorporated self-consistently into the evolution of the white dwarfs when dealing with axion masses larger than m{sub a} cos {sup 2}β∼> 5 meV (i.e. axion-electron coupling constant g{sub ae}∼> 1.4× 10{sup -13}). We went beyond previous works by including 5 different derivations of the WDLF in our analysis. Then we have performed χ{sup 2}-tests to have a quantitative measure of the agreement between the theoretical WDLFs — computed under the assumptions of different axion masses and normalization methods --- and the observed WDLFs of the Galactic disk. While all the WDLF studied in this work disfavour axion masses in the range suggested by asteroseismology m{sub a} cos {sup 2}β∼> 10 meV; g{sub ae}∼> 2.8× 10{sup -13}) lower axion masses can not be discarded from our current knowledge of the WDLF of the Galactic Disk. A larger set of completely independent derivations of the WDLF of the galactic disk as well as a detailed study of the uncertainties of the theoretical WDLFs is needed before quantitative constraints on the axion-electron coupling constant can be made.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Measuring the power spectrum of dark matter substructure using strong gravitational lensing

In recent years, it has become possible to detect individual dark matter subhalos near images of strongly lensed extended background galaxies. Typically, only the most massive subhalos in the strong lensing region may be detected this way. In this work, we show that strong lenses may also be used to constrain the much more numerous population of lower mass subhalos that are too small to be detected individually. In particular, we show that the power spectrum of projected density fluctuations in galaxy halos can be measured using strong gravitational lensing. We develop the mathematical framework of power spectrum estimation, and test our method on mock observations. We use our results to determine the types of observations required to measure the substructure power spectrum with high significance. We predict that deep observations (∼10 hours on a single target) with current facilities can measure this power spectrum at the 3σ level, with no apparent degeneracy with unknown clumpiness in the background source structure or fluctuations from detector noise. Upcoming ALMA measurements of strong lenses are capable of placing strong constraints on the abundance of dark matter subhalos and the underlying particle nature of dark matter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

DISCRIMINATING BETWEEN CLOUDY, HAZY, AND CLEAR SKY EXOPLANETS USING REFRACTION

We propose a method to distinguish between cloudy, hazy, and clear sky (free of clouds and hazes) exoplanet atmospheres that could be applicable to upcoming large aperture space- and ground-based telescopes such as the James Webb Space Telescope (JWST) and the European Extremely Large Telescope (E-ELT). These facilities will be powerful tools for characterizing transiting exoplanets, but only after a considerable amount of telescope time is devoted to a single planet. A technique that could provide a relatively rapid means of identifying haze-free targets (which may be more valuable targets for characterization) could potentially increase the science return for these telescopes. Our proposed method utilizes broadband observations of refracted light in the out-of-transit spectrum. Light refracted through an exoplanet atmosphere can lead to an increase of flux prior to ingress and subsequent to egress. Because this light is transmitted at pressures greater than those for typical cloud and haze layers, the detection of refracted light could indicate a cloud- or haze-free atmosphere. A detection of refracted light could be accomplished in <10 hr for Jovian exoplanets with JWST and <5 hr for super-Earths/mini-Neptunes with E-ELT. We find that this technique is most effective for planets with equilibrium temperatures between 200 and 500 K, which may include potentially habitable planets. A detection of refracted light for a potentially habitable planet would strongly suggest the planet was free of a global cloud or haze layer, and therefore a promising candidate for follow-up observations.

79 ASTRONOMY AND ASTROPHYSICS↗