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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Extinction and Scattering Properties of Soot Emitted from Buoyant Turbulent Diffusion Flames

Extinction and scattering properties at wavelengths of 250-5200 nm were studied for soot emitted from buoyant turbulent diffusion flames in the long residence time regime where soot properties are independent of position in the overfire region and characteristic flame residence times. Flames burning in still air and fueled with gas (acetylene, ethylene, propane, and propylene) and liquid (benzene, toluene, cyclohexane, and n-heptane) hydrocarbon fuels were considered. Measured scattering patterns and ratios of total scattering/absorption cross sections were in good agreement with predictions based on the Rayleigh-Debye-Gans (RDG) scattering approximation in the visible. Measured depolarization ratios were roughly correlated by primary particle size parameter, suggesting potential for completing RDG methodology needed to make soot scattering predictions as well as providing a nonintrusive way to measure primary soot particle diameters. Measurements of dimensionless extinction coefficients were in good agreement with earlier measurements for similar soot populations and were independent of fuel type and wavelength except for reduced values as the near ultraviolet was approached. The ratios of the scattering/absorption refractive index functions were independent of fuel type within experimental uncertainties and were in good agreement with earlier measurements. The refractive index junction for absorption was similarly independent of fuel type but was larger than earlier reflectometry measurements in the infrared. Ratios of total scattering/absorption cross sections were relatively large in the visible and near infrared, with maximum values as large as 0.9 and with values as large as 0.2 at 2000 nm, suggesting greater potential for scattering from soot particles to affect flame radiation properties than previously thought.

Krishnan, S. S.↗
DOE OSTI2015

Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel

A self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation (ACFD) theorem, employing the frequency-dependent exact exchange kernel f{sub x} is presented. The resulting SC-exact-exchange-only (EXX)-ACFD method leads to even more accurate correlation potentials than those obtained within the direct random phase approximation (dRPA). In contrast to dRPA methods, not only the Coulomb kernel but also the exact exchange kernel f{sub x} is taken into account in the EXX-ACFD correlation which results in a method that, unlike dRPA methods, is free of self-correlations, i.e., a method that treats exactly all one-electron systems, like, e.g., the hydrogen atom. The self-consistent evaluation of EXX-ACFD total energies improves the accuracy compared to EXX-ACFD total energies evaluated non-self-consistently with EXX or dRPA orbitals and eigenvalues. Reaction energies of a set of small molecules, for which highly accurate experimental reference data are available, are calculated and compared to quantum chemistry methods like Møller-Plesset perturbation theory of second order (MP2) or coupled cluster methods [CCSD, coupled cluster singles, doubles, and perturbative triples (CCSD(T))]. Moreover, we compare our methods to other ACFD variants like dRPA combined with perturbative corrections such as the second order screened exchange corrections or a renormalized singles correction. Similarly, the performance of our EXX-ACFD methods is investigated for the non-covalently bonded dimers of the S22 reference set and for potential energy curves of noble gas, water, and benzene dimers. The computational effort of the SC-EXX-ACFD method exhibits the same scaling of N{sup 5} with respect to the system size N as the non-self-consistent evaluation of only the EXX-ACFD correlation energy; however, the prefactor increases significantly. Reaction energies from the SC-EXX-ACFD method deviate quite little from EXX-ACFD energies obtained non-self-consistently with dRPA orbitals and eigenvalues, and the deviation reduces even further if the Coulomb kernel is scaled by a factor of 0.75 in the dRPA to reduce self-correlations in the dRPA correlation potential. For larger systems, such a non-self-consistent EXX-ACFD method is a competitive alternative to high-level wave-function-based methods, yielding higher accuracy than MP2 and CCSD methods while exhibiting a better scaling of the computational effort than CCSD or CCSD(T) methods. Moreover, EXX-ACFD methods were shown to be applicable in situation characterized by static correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

Lower Hybrid Frequency Range Waves Generated by Ion Polarization Drift Due to Electromagnetic Ion Cyclotron Waves: Analysis of an Event Observed by the Van Allen Probe B

We analyze a wave event that occurred near noon between 07:03 and 07:08 UT on 23 February 2014 detected by the Van Allen Probes B spacecraft, where waves in the lower hybrid frequency range (LHFR) and electromagnetic ion cyclotron (EMIC) waves are observed to be highly correlated, with Pearson correlation coefficient of approximately 0.86. We assume that the correlation is the result of LHFR wave generation by the ions polarization drift in the electric field of the EMIC waves. To check this assumption the drift velocities of electrons and H+, He+, and O+ ions in the measured EMIC wave electric field were modeled. Then the LHFR wave linear instantaneous growth rates for plasma with these changing drift velocities and different plasma compositions were calculated. The time distribution of these growth rates, their frequency distribution, and the frequency dependence of the ratio of the LHFR wave power spectral density (PSD)parallel and perpendicular to the ambient magnetic eld to the total PSD were found. These characteristics of the growth rates were compared with the corresponding characteristics of the observed LHFR activity. Reasonable agreement between these features and the strong correlation between EMIC and LHFR energy densities support the assumption that the LHFR wave generation can be caused by the ions polarization drift in the electric field of an EMIC wave.

Van Allen Probes↗
NASA NTRS1961

Measurement and Empirical Correlation of Transpiration-Cooling Parameters on a 25 degree Cone in a Turbulent Boundary Layer in Both Free Flight and a Hot-Gas Jet

Transpiration-cooling parameters are presented for a turbulent boundary layer on a cone configuration with a total angle of 250 which was tested in both free flight and in an ethylene-heated high-temperature jet at a Mach number of 2.0. The flight-tested cone was flown to a maximum Mach number of 4.08 and the jet tests were conducted at stagnation temperatures ranging from 937 R to 1,850 R. In general, the experimental heat transfer was in good agreement with the theoretical values. Inclusion of the ratio of local stream temperature to wall temperature in the nondimensional flow rate parameter enabled good correlation of both sets of transpiration data. The measured pressure at the forward station coincided with the theoretical pressure over a sharp cone; however, the measured pressure increased with distance from the nose tip.

Walton, Thomas E., Jr.↗
DOE OSTI2026

Constrained variational optimization of counting-time allocation in sequential scattering measurements: Application to Bonse–Hart USANS

Sequential scattering measurements are often performed under a fixed experimental-time budget, even though the expected count rate varies strongly across the measured coordinate. When the dwell time at each measurement position can be controlled independently, this variation creates a general resource-allocation problem: how should the available time be distributed to minimize the uncertainty of the reconstructed profile? We formulate this problem as a constrained variational optimization for measurements governed by Poisson counting statistics. When each measurement is treated independently, minimizing the averaged squared relative uncertainty yields an inverse-square-root intensity allocation. The formulation is then generalized to include correlations between neighboring measurements and an instrumental resolution operator, leading to an allocation criterion that equalizes the marginal reduction in posterior uncertainty per unit measurement time. Bonse–Hart ultra-small-angle neutron scattering (USANS), in which reciprocal space is sampled sequentially through analyzer-angle stepping, provides an experimentally grounded application. Computational benchmarking shows that the optimized allocation outperforms uniform-time and constant-relative-error strategies, while application to an experimentally measured graphite USANS profile from the Spallation Neutron Source, using Poisson resampling under alternative schedules, demonstrates how counting time should be redistributed toward weak-intensity regions under an identical total duration. The resulting framework applies to sequential scattering and related scanning measurements whenever local dwell times are adjustable and directly determine the measurement uncertainties, and when the relevant correlation and instrumental-response models are available.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗
NASA NTRS1982

Total ozone-solar activity relationship

Approximately six years of global ozone monthly mean data from the Nimbus 4 BUV instrument are compared with monthly values of solar activity using 10.7-cm flux, F(10.7), as a parameter. Several techniques are explored in calculating the correlation between the two data sets, and all are found to yield relatively high correlations, ranging from R = 0.68 for 'raw' monthly means to 0.94 using a six-month running mean for each data set. It is shown, however, that the bulk of the correlation derives from the long-term decreasing trends in both data sets. When the long-term trends are removed, a cross-correlation analysis produces a maximum with no phase shift or with the ozone variations leading the solar variations by one month, thereby reducing the likelihood of a cause and effect relationship on time scales of this order. In view of the current uncertainty in the long-term stability of the BUV instrument and the resulting uncertainty in any long-term trend derived from its data, it is considered unrealistic to draw firm conclusions about a solar cycle influence on total ozone from this satellite data set.

Reber, C. A.↗
NASA NTRS1988

Solar luminosity variations in solar cycle 21

Long-term variations in the solar total irradiance found in the ACRIM I experiment on the SMM satellite have revealed a downward trend during the declining phase of solar cycle 21 of the sunspot cycle, a flat period between mid-1095 and mid-1987, and an upturn in late 1987 which suggests a direct correlation of luminosity and solar active region population. If the upturn continues into the activity maximum of solar cycle 22, a relation between solar activity and luminosity of possible climatological significance could be ascertained. The best-fit relationship for the variation of total irradiance S with sunspot number Rz and 10-cm flux F(10) are S = 1366.82 + 7.71 x 10 to the -3rd Rz and S = 1366.27 + 8.98 x 10 to the -3rd F(10)(W/sq m). These findings could be used to approximate total irradiance variations over the periods for which these indices have been compiled.

Willson, Richard C.↗
DOE OSTI2020

The AMUSING++ Nearby Galaxy Compilation. I. Full Sample Characterization and Galactic-scale Outflow Selection

We present here AMUSING++: the largest compilation of nearby galaxies observed with the MUSE integral-field spectrograph so far. This collection consists of 635 galaxies from different MUSE projects covering the redshift interval 0.0002 < z < 0.1. The sample and its main properties are characterized and described here. It includes galaxies of almost all morphological types, with a good coverage in its color–magnitude diagram, within the stellar mass range between 10{sup 8} and 10{sup 12} M {sub ⊙}, and with properties resembling those of a diameter-selected sample. The AMUSING++ sample is, therefore, suitable for studying, with unprecendented detail, the properties of nearby galaxies at global and local scales, providing us with more than 50 million individual spectra. We use this compilation to investigate the presence of galactic outflows. We exploit the use of combined emission-line images to explore the shape of the different ionized components and the distribution along classical diagnostic diagrams to disentangle the different ionizing sources across the optical extension of each galaxy. We use the cross-correlation function to estimate the level of symmetry of the emission lines as an indication of the presence of shocks and/or active galactic nuclei. We uncovered a total of 54 outflows, comprising ∼8% of the sample. A large number of the discovered outflows correspond to those driven by active galactic nuclei (∼60%), suggesting some bias in the selection of our sample. No clear evidence was found that outflow host galaxies are highly star-forming, and outflows appear to be found within all galaxies around the star-formation sequence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Towards improved local hybrid functionals by calibration of exchange-energy densities

A new approach for the calibration of (semi-)local and exact exchange-energy densities in the context of local hybrid functionals is reported. The calibration functions are derived from only the electron density and its spatial derivatives, avoiding spatial derivatives of the exact-exchange energy density or other computationally unfavorable contributions. The calibration functions fulfill the seven more important out of nine known exact constraints. It is shown that calibration improves substantially the definition of a non-dynamical correlation energy term for generalized gradient approximation (GGA)-based local hybrids. Moreover, gauge artifacts in the potential-energy curves of noble-gas dimers may be corrected by calibration. The developed calibration functions are then evaluated for a large range of energy-related properties (atomization energies, reaction barriers, ionization potentials, electron affinities, and total atomic energies) of three sets of local hybrids, using a simple one-parameter local-mixing. The functionals are based on (a) local spin-density approximation (LSDA) or (b) Perdew-Burke-Ernzerhof (PBE) exchange and correlation, and on (c) Becke-88 (B88) exchange and Lee-Yang-Parr (LYP) correlation. While the uncalibrated GGA-based functionals usually provide very poor thermochemical data, calibration allows a dramatic improvement, accompanied by only a small deterioration of reaction barriers. In particular, an optimized BLYP-based local-hybrid functional has been found that is a substantial improvement over the underlying global hybrids, as well as over previously reported LSDA-based local hybrids. It is expected that the present calibration approach will pave the way towards new generations of more accurate hyper-GGA functionals based on a local mixing of exchange-energy densities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1971

Ar-40/Ar-39 ages and cosmic ray exposure ages of Apollo 14 samples.

We have used the Ar-40/Ar-39 dating technique on eight samples of Apollo 14 rocks (14053, 14310), breccia fragments (14321), and soil fragments (14001, 14167). The large basalt fragments give reasonable Ar-40/Ar-39 release patterns and yield well defined crystallization ages of 3.89-3.95 aeons. Correlation of the Ar-40/Ar-39 release patterns with Ar-39/Ar-37 patterns showed that the low temperature fractions with high radiogenic argon loss came from K-rich phases. A highly shocked sample and fragments included in the breccia yield complex release patterns with a low temperature peak. The total argon age of these fragments is 3.95 aeons. Cosmic ray exposure ages on these samples are obtained from the ratio of spallogenic Ar-38 to reactor induced Ar-37 and show a distinct grouping of low exposure ages of 26 m.y. correlated with Cone crater. Other samples have exposure ages of more than 260 m.y. and identify material with a more complex integrated cosmic age exposure history.

Turner, G.↗
DOE OSTI2015

Correlated rattling-ion origins of dielectric properties in reentrant dipole glasses BaTiO{sub 3}-BiScO{sub 3}

The local structure of the pseudo-cubic solid solution 0.6BaTiO{sub 3}-0.4BiScO{sub 3}, which exhibits reentrant dipole-glass behavior, has been determined using the Reverse Monte Carlo method to simultaneously fit (1) neutron and X-ray total scattering data (including the corresponding real-space pair-distribution functions), (2) Bi and Sc extended X-ray absorption fine structure, and (3) patterns of diffuse scattering in electron diffraction. These structural refinements revealed the multi-site probability density distributions for both Bi (14-sites) and Ti (8 sites), whereas Ba and Sc featured normal unimodal distributions. Bi atoms are displaced along both the 〈111〉 and 〈100〉 directions, while Ti atoms are shifted along 〈111〉. Correlated dynamic hopping of Bi and Ti over their corresponding split sites combined with chemical disorder is proposed as the origin of the strong frequency dispersion observed in dielectric measurements. The existence of split sites also explains the reentrant dipole-glass behavior reported for this system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

MaNGA DynPop – II. Global stellar population, gradients, and star-formation histories from integral-field spectroscopy of 10K galaxies: link with galaxy rotation, shape, and total-density gradients

ABSTRACT This is the second paper of the Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) Dynamics and stellar Population (DynPop) series, which analyses the global stellar population, radial gradients, and non-parametric star-formation history of ∼10K galaxies from the MaNGA Survey final data release 17 and relates them with dynamical properties of galaxies. We confirm the correlation between the stellar population properties and the stellar velocity dispersion σe, but also find that younger galaxies are more metal-poor at fixed σe. Stellar age, metallicity, and mass-to-light ratio (M*/L) all decrease with increasing galaxy rotation, while their radial gradients become more negative (i.e. lower value at the outskirts). The exception is the slow rotators, which also appear to have significantly negative metallicity gradients, confirming the mass–metallicity gradient correlation. Massive disc galaxies in the green valley, on the $(\sigma _{\rm e},\rm age)$ plane, show the most negative age and metallicity gradients, consistent with their old central bulges surrounded by young star-forming discs and metal-poor gas accretion. Galaxies with high σe, steep total mass-density slope, low dark matter fraction, high M*/L, and high metallicity have the highest star-formation rate at earlier times, and are currently quenched. We also discover a population of low-mass star-forming galaxies with low rotation but physically distinct from the massive slow rotators. A catalogue of these stellar population properties is provided publicly.

Astronomy & Astrophysics↗
DOE OSTI2018

Electronic Structure and Exchange Interactions in RNi{sub 4}Co (R = Eu, Yb) Compounds

The electronic structure and the exchange interactions in EuNi{sub 4}Co and YbNi{sub 4}Co compounds have been calculated in terms of a theoretical approach with the inclusion of electronic correlations (LSDA + U method); the variants of substitution of cobalt ion for nickel in the 3d lattice in both types of crystallographic positions 2c and 3g are considered. The total energies obtained in self-consistent calculations show that individual cobalt impurities are more preferably arranged in position of the 3g type. A Co ion in RNi{sub 4}Co (R = Eu, Yb) is characterized by a significant magnetic moment, which leads to significant increase in the exchange interaction of Co and Ni ions in the 3d metal sublattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Uncooled GeSn MWIR Photodetectors Using Fully Relaxed Thin Triple‐Step Buffer

GeSn photodetectors monolithically grown on Ge virtual substrates demonstrate mid-wave infrared (MWIR) detection at room temperature. The lattice mismatch between GeSn and Ge causes dislocations and compressive strain, creating leakage pathways and unwanted indirect band transitions. Designed thin Ge 0.91 Sn 0.09 triple-step buffer layers of ≈175 nm total thickness reduce dislocations and enable full relaxation, showing 100% lattice relaxation and smooth surface roughness of 0.83 nm with shorter auto-correlation length in surface morphology compared to single-step buffers. Ge 1-x Sn x photodetectors (x = 0.09, 0.12, and 0.15) on triple-step buffers with n-i-p configurations achieve lattice strain relaxations of 99%, 88%, and 80%, respectively. Ge 0.91 Sn 0.09 and Ge 0.88 Sn 0.12 show gradual variation in auto-correlation amplitude, while Ge 0.85 Sn 0.15 shows an increase due to lattice mismatch. Shockley–Read–Hall recombination current dominates at low reverse bias due to mismatch-induced dislocations, while band-to-band tunneling current dominates at higher reverse bias due to narrowing bandgap under strong electric fields. Here, the photodetectors show extended spectral response with increasing Sn composition of i-GeSn active layer sandwiched by barriers. Ge 0.88 Sn 0.12 and Ge 0.85 Sn 0.15 exhibit extended wavelength cut-offs of 3.12 and 3.27 µm at room temperature, demonstrating significant potential for silicon-based MWIR applications.

GeSn↗
DOE OSTI2025

Cosmohedra

It has been a long-standing challenge to find a geometric object underlying the cosmological wavefunction for Tr(ϕ 3 ) theory, generalizing associahedra and surfacehedra for scattering amplitudes. In this note, we describe a new class of polytopes — “cosmohedra” — that provide a natural solution to this problem. The faces of associahedra capture the combinatorics of non-overlapping chords of the momentum polygon, reflecting all partial factorizations of amplitudes. Cosmohedra are far richer — instead of non-overlapping chords, their faces capture the “russian doll” structure of non-overlapping subpolygons that determine the wavefunction. We show that cosmohedra are intimately related to associahedra, obtained by “blowing up” faces of the associahedron in a simple way. We give a full combinatorial description of cosmohedron faces and their factorization properties, and provide an explicit realization in terms of facet inequalities that further “shave” the facet inequalities of the associahedron. We also discuss a novel way for computing the wavefunction from cosmohedron geometry that extends the usual connection with polytope canonical forms. We illustrate cosmohedra with examples at tree-level and one loop; the close connection to surfacehedra suggests the generalization to all loop orders. Moving beyond the wavefunction, we briefly describe “cosmological correlahedra” for full correlators, which are one higher-dimensional polytopes, interpolating between associahedra and cosmohedra on opposite facets in an extra direction associated with the total energy. We speculate on how the existence of cosmohedra might suggest a “stringy” formulation for the cosmological wavefunction/correlators, generalizing the way in which the Minkowski sum decomposition of associahedra naturally extend particle to string amplitudes.

Scattering Amplitudes↗
DOE OSTI2015

Role of Calcination Temperature on the Hydrotalcite Derived MgO–Al2O3 in Converting Ethanol to Butanol

In the base catalyzed ethanol condensation reactions, the calcined MgO-Al 2 O 3 derived hydrotalcites used broadly as catalytic material and the calcination temperature plays a big role in determining the catalytic activity. The characteristic of the hydrotalcite material treated between catalytically relevant temperatures 450ºC and 800ºC have been studied with respect to the physical, chemical, and structural properties and compared with catalytic activity testing. With the increasing calcination temperature, the total measured catalytic basicity dropped linearly with the calcination temperature and the total measured acidity stayed the same for all the calcination temperatures except 800ºC. However, the catalyst activity testing does not show any direct correlation between the measured catalytic basicity and the catalyst activity to the ethanol condensation reaction to form 1-butanol. The highest ethanol conversion of 44 percent with 1-butanol selectivity of 50 percent was achieved for the 600ºC calcined hydrotalcite material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Thermophysical Properties of Cold- and Vacuum Plasma-Sprayed Cu-Cr-X Alloys, NiAl and NiCrAlY Coatings I: Electrical and Thermal Conductivity, Thermal Diffusivity, and Total Hemispherical Emissivity

This two-part paper reports the thermophysical properties of several cold- and vacuum plasma-sprayed monolithic Cu- and Ni-based alloy coatings. Part I presents the electrical and thermal conductivity, thermal diffusivity, and total hemispherical emissivity data, while Part II reports the specific heat capacity data for these coatings. Metallic copper alloys and stoichiometric NiAl and NiCrAlY coatings were fabricated by either the cold spray or the vacuum plasma spray deposition processes for thermal property measurements between 77 and 1223 K. The temperature dependencies of the thermal conductivities, thermal diffusivities, electrical conductivities, and total hemispherical emissivities of these cold- and vacuum-sprayed monolithic coatings are reported in this paper. The electrical and thermal conductivity data correlate reasonably well for Cu-8%Cr-1%Al, Cu-23%Cr-5%Al, and NiAl in accordance with the Wiedemann–Franz (WF) law although a better fit is obtained using the Smith–Palmer relationship. The Lorentz numbers determined from the WF law are close to the theoretical value.

36 MATERIALS SCIENCE↗