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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate that the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.

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

Complete multipactor suppression in an X-band dielectric-loaded accelerating structure

Multipactor is a major issue limiting the gradient of rf-driven Dielectric-Loaded Accelerating (DLA) structures. Theoretical models have predicted that an axial magnetic field applied to DLA structures may completely block the multipactor discharge. However, previous attempts to demonstrate this magnetic field effect in an X-band traveling-wave DLA structure were inconclusive, due to the axial variation of the applied magnetic field, and showed only partial suppression of the multipactor loading. Here, the present experiment has been performed under improved conditions with a uniform axial magnetic field extending along the length of an X-band standing-wave DLA structure. Multipactor loading began to be continuously reduced starting from 3.5 kG applied magnetic field and was completely suppressed at ~8 kG. Dependence of multipactor suppression on the rf gradient inside the DLA structure was also measured.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Electroluminescence from completely horizontally oriented dye molecules

A complete horizontal molecular orientation of a linear-shaped thermally activated delayed fluorescent guest emitter 2,6-bis(4-(10Hphenoxazin-10-yl)phenyl)benzo[1,2-d:5,4-d′] bis(oxazole) (cis-BOX2) was obtained in a glassy host matrix by vapor deposition. The orientational order of cis-BOX2 depended on the combination of deposition temperature and the type of host matrix. Complete horizontal orientation was obtained when a thin film with cis-BOX2 doped in a 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (CBP) host matrix was fabricated at 200 K. The ultimate orientation of guest molecules originates from not only the kinetic relaxation but also the kinetic stability of the deposited guest molecules on the film surface during film growth. Utilizing the ultimate orientation, a highly efficient organic light-emitting diode with the external quantum efficiency of 33.4 ± 2.0% was realized. The thermal stability of the horizontal orientation of cis-BOX2 was governed by the glass transition temperature (T{sub g}) of the CBP host matrix; the horizontal orientation was stable unless the film was annealed above T{sub g}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information

A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures. Because of multi-body correlations, predicting the structure and thermodynamics of such systems remains a challenge. Earlier Marshall and Chapman [J. Chem. Phys. 139, 104904 (2013)] developed a theory wherein association effects due to interactions multiply the partition function for clustering of particles in a reference hard-sphere system. The multi-body effects are incorporated in the clustering process, which in their work was obtained in the absence of the bulk medium. The bulk solvent effects were then modeled approximately within a second order perturbation approach. However, their approach is inadequate at high densities and for large association strengths. Based on the idea that the clustering of solvent in a defined coordination volume around the solute is related to occupancy statistics in that defined coordination volume, we develop an approach to incorporate the complete information about hard-sphere clustering in a bulk solvent at the density of interest. The occupancy probabilities are obtained from enhanced sampling simulations but we also develop a concise parametric form to model these probabilities using the quasichemical theory of solutions. We show that incorporating the complete reference information results in an approach that can predict the bonding state and thermodynamics of the colloidal solute for a wide range of system conditions.

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

Complete integrability of nonlocal nonlinear Schrödinger equation

Here, based on the completeness relation for the squared solutions of the Lax operator L, we show that a subset of nonlocal equations from the hierarchy of nonlocal nonlinear Schrödinger equations (NLS) is a completely integrable system. The spectral properties of the Lax operator indicate that there are two types of soliton solutions. The relevant action-angle variables are parametrized by the scattering data of the Lax operator. The notion of the symplectic basis, which directly maps the variations of the potential of L to the variations of the action-angle variables has been generalized to the nonlocal case. We also show that the inverse scattering method can be viewed as a generalized Fourier transform. Lastly, using the trace identities and the symplectic basis, we construct the hierarchy Hamiltonian structures for the nonlocal NLS equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Ultrathin oxide layers for nanoscale integration of molecular light absorbers, catalysts, and complete artificial photosystems

Artificial photosynthesis is an attractive approach for the generation of renewable fuels because such systems will be suitable for deployment on highly abundant, non-arable land. Recently emerged methods of nanoscience to create conformal, ultrathin oxide layers enable the hierarchical integration of light absorbers, catalysts, and membranes into systems with far simpler synthetic approaches than available till now. This holds in particular for the coupling of molecular light absorbers and catalysts for sunlight to fuel conversion, providing photoelectrodes with greatly improved stability. Moreover, the use of ultrathin inert oxides as proton conducting, molecule impermeable membranes has opened up the integration of reduction and oxidation half reactions into complete photosynthetic systems on the shortest possible length scale-the nanometer scale. This capability affords minimization of energy-degrading resistance losses caused by ion transport over macroscale distances while separating the incompatible water oxidation and carbon dioxide reduction catalysis environments on the nanoscale. Understanding of charge transport between molecular components embedded in the oxide layers is critical for guiding synthetic design improvements of the light absorber-catalyst units to optimize performance and integrate them into complete artificial photosystems. Recent results and insights from transient optical, vibrational, and photoelectrochemical studies are presented, and future challenges and opportunities for engaging dynamic spectroscopies to accelerate the development of nanoscale integrated artificial photosystems are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions

This work examines the viability of matrix completion methods as cost-effective alternatives to full nuclear Hessians for calculating quantum and variational effects in chemical reactions. The harmonic variety-based matrix completion (HVMC) algorithm, developed in a previous study (https://doi.org/10.1063/5.0018326), exploits the low-rank character of the polynomial expansion of potential energy to recover, using a small sample, vibrational frequencies (square roots of nuclear Hessian eigenvalues) constituting the reaction path. Furthermore, these frequencies are essential for calculating rate coefficients using variational transition state theory with multidimensional tunneling (VTST-MT). HVMC performance is examined for four SN2 reactions and five hydrogen transfer reactions, with each H-transfer reaction consisting of at least one vibrational mode strongly coupled to the reaction coordinate. HVMC is robust and captures zero-point energies, vibrational free energies, zero-curvature tunneling, and adiabatic ground state and free energy barriers as well as their positions on the reaction coordinate. For medium to large reactions involving H-transfer, with the exception of the most complex Ir catalysis system, less than 35% of total eigenvalue information is necessary for accurate recovery of key VTST-MT observables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Achieving complete electrooxidation of ethanol by single atomic Rh decoration of Pt nanocubes

Significance Direct ethanol fuel cells are attracting growing attention as portable power sources due to their advantages such as higher mass-energy density than hydrogen and less toxicity than methanol. However, it is challenging to achieve the complete electrooxidation to generate 12 electrons per ethanol, resulting in a low fuel utilization efficiency. This manuscript reports the complete ethanol electrooxidation by engineering efficient catalysts via single-atom modification. The combined electrochemical measurements, in situ characterization, and density functional theory calculations unravel synergistic effects of single Rh atoms and Pt nanocubes and identify reaction pathways leading to the selective C–C bond cleavage to oxidize ethanol to CO 2 . This study provides a unique single-atom approach to tune the activity and selectivity toward complicated electrocatalytic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A completely precious metal–free alkaline fuel cell with enhanced performance using a carbon-coated nickel anode

Significance We present a groundbreaking advance in completely nonprecious hydrogen fuel cell technologies achieving a record power density of 200 mW/cm 2 with Ni@CN x anode and Co−Mn cathode. The 2-nm CN x coating weakens the O-binding energy, which effectively mitigates the undesirable surface oxidation during hydrogen oxidation reaction (HOR) polarization, leading to a stable fuel cell operation for Ni@CN x over 100 h at 200 mA/cm 2 , superior to a Ni nanoparticle counterpart. Ni@CNx exhibited a dramatically enhanced tolerance to CO relative to Pt/C, enabling the use of hydrogen gas with trace amounts of CO, critical for practical applications. The complete removal of precious metals in fuel cells lowers the catalyst cost to virtually negligible levels and marks a milestone for practical alkaline fuel cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Complete recovery of actinides from UREX-like raffinates using a combination of hard and soft donor ligands. II. soft donor structure variation

The feasibility of simultaneous separation of uranium, neptunium, plutonium, americium, and curium from a simulated dissolved used fuel simulant adjusted to 1.0 M nitric acid is investigated using a mixture of the soft donor bis(bis-3,5-trifluoromethyl)phenyl) dithiophosphinic acid (“0”) and the hard donor synergist trioctylphosphine oxide (TOPO) dissolved in toluene. The results reported in this work are compared to our recent demonstration of a complete actinide recovery from a simulated dissolved fuel solution using a synergistic combination of bis(o-trifluoromethylphenyl)dithiophosphinic acid (“1”) and TOPO dissolved in either toluene or trifluoromethylphenyl sulfone. While the extraction efficiency of americium was enhanced for the liquid-liquid system containing “0”, enabling to accomplish a trivalent An/Ln separation at 1.0 M HNO3, the extraction of neptunium was drastically diminished, relative to “1”. The partitioning behavior of curium was also negatively impacted, introducing an effective opportunity for americium/curium separation. Radiometric and spectrophotometric studies demonstrate that the complete actinide recovery using the solvent based upon “0” and TOPO is not feasible. Additionally, the importance of radiolytic degradation processes is discussed through the comparisons of extraction properties of liquid-liquid systems based on both soft donor reagents.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2011

IDENTIFICATION OF A COMPLETE 160 {mu}m FLUX-LIMITED SAMPLE OF INFRARED GALAXIES IN THE ISO LOCKMAN HOLE 1 deg{sup 2} DEEP FIELDS: SOURCE PROPERTIES AND EVIDENCE FOR STRONG EVOLUTION IN THE FIR LUMINOSITY FUNCTION FOR ULIRGs

We have identified a complete, flux-limited (S{sub 160}>120 mJy) sample of 160 {mu}m selected sources from Spitzer observations of the 1 deg{sup 2} Infrared Space Observatory (ISO) Deep Field region in the Lockman Hole (LH). Ground-based UV, optical, and near-infrared (NIR) photometry and optical spectroscopy have been used to determine colors, redshifts, and masses for the complete sample of 40 galaxies. Spitzer-IRAC+MIPS photometry, supplemented by ISOPHOT data at 90 {mu}m and 170 {mu}m, has been used to calculate accurate total infrared luminosities, L{sub IR}(8-1000 {mu}m), and to determine the IR luminosity function (LF) of luminous infrared galaxies (LIRGs). The maximum observed redshift is z {approx} 0.80 and the maximum total infrared luminosity is log (L{sub IR}/L{sub sun}) = 12.74. Over the luminosity range log (L{sub IR}/L{sub sun}) = 10-12, the LF for LIRGs in the LH Deep Field is similar to that found previously for local sources at similar infrared luminosities. The mean host galaxy mass, log (M/M{sub sun}) = 10.7, and dominance of H II-region spectral types, is also similar to what has been found for local LIRGs, suggesting that intense starbursts likely power the bulk of the infrared luminosity for sources in this range of L{sub IR}. However for the most luminous sources, log (L{sub IR}/L{sub sun})>12.0, we find evidence for strong evolution in the LF {proportional_to}(1 + z){sup 6{+-}1}, assuming pure number density evolution. These ultraluminous infrared galaxies (ULIRGs) have a larger mean host mass, log (M/M{sub sun}) = 11.0, and exhibit disturbed morphologies consistent with strong interactions/mergers, and they are also more likely to be characterized by starburst-active galactic nucleus (AGN) composite or AGN spectral types.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

A COMPLETE SAMPLE OF ULTRALUMINOUS X-RAY SOURCE HOST GALAXIES

One hundred seven ultraluminous X-ray sources (ULXs) with 0.3-10.0 keV luminosities in excess of 10{sup 39} erg s{sup -1} are identified in a complete sample of 127 nearby galaxies. The sample includes all galaxies within 14.5 Mpc above the completeness limits of both the Uppsala Galaxy Catalogue and the Infrared Astronomical Satellite survey. The galaxy sample spans all Hubble types, a four-decade range in mass, 7.5 < log (M/M{sub sun}) < 11.4, and in star formation rate, 0.0002 < SFR(M{sub sun} yr{sup -1}) {<=} 3.6. ULXs are detected in this sample at rates of one per 3.2 Multiplication-Sign 10{sup 10} M{sub sun}, one per {approx}0.5 M{sub sun} yr{sup -1} star formation rate, and one per 57 Mpc{sup 3} corresponding to a luminosity density of {approx}2 Multiplication-Sign 10{sup 37} erg s{sup -1} Mpc{sup -3}. At these rates we estimate as many as 19 additional ULXs remain undetected in fainter dwarf galaxies within the survey volume. An estimated 14 objects, or 13%, of the 107 ULX candidates are expected to be background sources. The differential ULX luminosity function shows a power-law slope {alpha} {approx} -0.8 to -2.0 with an exponential cutoff at {approx}20 Multiplication-Sign 10{sup 39} erg s{sup -1} with precise values depending on the model and on whether the ULX luminosities are estimated from their observed numbers of counts or, for a subset of candidates, from their spectral shapes. Extrapolating the observed luminosity function predicts at most one very luminous ULX, L{sub X} {approx} 10{sup 41} erg s{sup -1}, within a distance as small as 100 Mpc. The luminosity distribution of ULXs within the local universe cannot account for the recent claims of luminosities in excess of 2 Multiplication-Sign 10{sup 41} erg s{sup -1}, requiring a new population class to explain these extreme objects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

RAPID FORMATION OF SATURN AFTER JUPITER COMPLETION

We have investigated Saturn's core formation at a radial pressure maximum in a protoplanetary disk, which is created by gap opening by Jupiter. A core formed via planetesimal accretion induces the fragmentation of surrounding planetesimals, which generally inhibits further growth of the core by removal of the resulting fragments due to radial drift caused by gas drag. However, the emergence of the pressure maximum halts the drift of the fragments, while their orbital eccentricities and inclinations are efficiently damped by gas drag. As a result, the core of Saturn rapidly grows via accretion of the fragments near the pressure maximum. We have found that in the minimum-mass solar nebula, kilometer-sized planetesimals can produce a core exceeding 10 Earth masses within two million years. Since Jupiter may not have undergone significant type II inward migration, it is likely that Jupiter's formation was completed when the local disk mass has already decayed to a value comparable to or less than Jovian mass. The expected rapid growth of Saturn's core on a timescale comparable to or shorter than the observationally inferred disk lifetime enables Saturn to acquire the current amount of envelope gas before the disk gas is completely depleted. The high heat energy release rate onto the core surface due to the rapid accretion of the fragments delays onset of runaway gas accretion until the core mass becomes somewhat larger than that of Jupiter, which is consistent with the estimate based on interior modeling. Therefore, the rapid formation of Saturn induced by gap opening of Jupiter can account for the formation of multiple gas giants (Jupiter and Saturn) without significant inward migration and larger core mass of Saturn than that of Jupiter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The complete, temperature resolved experimental spectrum of methanol (CH{sub 3}OH) between 560 and 654 GHz

The complete spectrum of methanol (CH{sub 3}OH) has been characterized over a range of astrophysically significant temperatures in the 560.4-654.0 GHz spectral region. Absolute intensity calibration and analysis of 166 experimental spectra recorded over a slow 248-398 K temperature ramp provide a means for the simulation of the complete spectrum of methanol as a function of temperature. These results include contributions from v{sub t} = 3 and other higher states that are difficult to model via quantum mechanical (QM) techniques. They also contain contributions from the {sup 13}C isotopologue in terrestrial abundance. In contrast to our earlier work on semi-rigid species, such as ethyl cyanide and vinyl cyanide, significant intensity differences between these experimental values and those calculated by QM methods were found for many of the lines. Analysis of these differences shows the difficulty of the calculation of dipole matrix elements in the context of the internal rotation of the methanol molecule. These results are used to both provide catalogs in the usual line frequency, linestrength, and lower state energy format, as well as in a frequency point-by-point catalog that is particularly well suited for the characterization of blended lines.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

[O iii] λ5007 and X-ray properties of a complete sample of hard X-RAY selected AGNs in the local universe

We study the correlation between the [O iii] λ5007 and X-ray luminosities of local active galactic nuclei (AGNs), using a complete, hard X-ray (>10 keV) selected sample in the Swift/BAT 9-month catalog. From our optical spectroscopic observations at the South African Astronomical Observatory and the literature, a catalog of [O iii] λ5007 line flux for all 103 AGNs at Galactic latitudes of |b|>15{sup ∘} is compiled. Significant correlations with intrinsic X-ray luminosity (L{sub X}) are found for both observed (L{sub [O III] }) and extinction-corrected (L{sub [O III]}{sup cor}) luminosities, separately for X-ray unabsorbed and absorbed AGNs. We obtain the regression form of L{sub [O III] }∝ L{sub 2−10 keV}{sup 1.18±0.07} and L{sub [O III]}{sup cor} ∝ L{sub 2−10 keV}{sup 1.16±0.09} from the whole sample. The absorbed AGNs with low (<0.5%) scattering fractions in soft X-rays show on average smaller L{sub [O III]}/L{sub X} and L{sub [O III]}{sup cor}/L{sub X} ratios than the other absorbed AGNs, while those in edge-on host galaxies do not. These results suggest that a significant fraction of this population is buried in tori with small opening angles. By using these L{sub [O III] }versus L{sub X} correlations, the X-ray luminosity function (LF) of local AGNs (including Compton-thick AGNs) in a standard population synthesis model gives much better agreement with the [O iii] λ5007 LF derived from the Sloan Digital Sky Survey than previously reported. This confirms that hard X-ray observations are a very powerful tool to find AGNs with high completeness.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

TOWARD COMPLETE STATISTICS OF MASSIVE BINARY STARS: PENULTIMATE RESULTS FROM THE CYGNUS OB2 RADIAL VELOCITY SURVEY

We analyze orbital solutions for 48 massive multiple-star systems in the Cygnus OB2 association, 23 of which are newly presented here, to find that the observed distribution of orbital periods is approximately uniform in log P for P < 45 days, but it is not scale-free. Inflections in the cumulative distribution near 6 days, 14 days, and 45 days suggest key physical scales of ≅0.2, ≅0.4, and ≅1 A.U. where yet-to-be-identified phenomena create distinct features. No single power law provides a statistically compelling prescription, but if features are ignored, a power law with exponent β ≅ –0.22 provides a crude approximation over P = 1.4-2000 days, as does a piece-wise linear function with a break near 45 days. The cumulative period distribution flattens at P > 45 days, even after correction for completeness, indicating either a lower binary fraction or a shift toward low-mass companions. A high degree of similarity (91% likelihood) between the Cyg OB2 period distribution and that of other surveys suggests that the binary properties at P ≲ 25 days are determined by local physics of disk/clump fragmentation and are relatively insensitive to environmental and evolutionary factors. Fully 30% of the unbiased parent sample is a binary with period P < 45 days. Completeness corrections imply a binary fraction near 55% for P < 5000 days. The observed distribution of mass ratios 0.2 < q < 1 is consistent with uniform, while the observed distribution of eccentricities 0.1 < e < 0.6 is consistent with uniform plus an excess of e ≅ 0 systems. We identify six stars, all supergiants, that exhibit aperiodic velocity variations of ∼30 km s{sup –1} attributed to atmospheric fluctuations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

SHELS: A complete galaxy redshift survey with R ≤ 20.6

The SHELS (Smithsonian Hectospec Lensing Survey) is a complete redshift survey covering two well-separated fields (F1 and F2) of the Deep Lens Survey to a limiting R = 20.6. Here we describe the redshift survey of the F2 field (R.A.{sub 2000} = 09{sup h}19{sup m}32.4 and decl.{sub 2000} = +30°00'00''). The survey includes 16,294 new redshifts measured with the Hectospec on the MMT. The resulting survey of the 4 deg{sup 2} F2 field is 95% complete to R = 20.6, currently the densest survey to this magnitude limit. The median survey redshift is z = 0.3; the survey provides a view of structure in the range 0.1 ≲ z ≲ 0.6. An animation displays the large-scale structure in the survey region. We provide a redshift, spectral index D {sub n}4000, and stellar mass for each galaxy in the survey. We also provide a metallicity for each galaxy in the range 0.2 <z < 0.38. To demonstrate potential applications of the survey, we examine the behavior of the index D {sub n}4000 as a function of galaxy luminosity, stellar mass, and redshift. The known evolutionary and stellar mass dependent properties of the galaxy population are cleanly evident in the data. We also show that the mass-metallicity relation previously determined from these data is robust to the analysis approach.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Single-shot complete spatiotemporal measurement of terawatt laser pulses

In this work, we demonstrate, for the first time, a single-shot, complete spatiotemporal measurement of pulses from a terawatt-scale, multi-stage-amplified, low repetition-rate laser source. The ultrashort pulse electric field, E(x,y,z,t), is spatiotemporally complex due to distortions that accrue from multiple chirped-pulse amplifiers, which requires a complete characterization. Meanwhile, the instability of the laser source introduces field profiles that vary significantly from pulse to pulse, which, together with the low repetition-rate (15 shots/hour), requires the use of a single-shot measurement technique. To accomplish the measurements, we used a wavelength-multiplexed, digital-holographic technique called Spatially and Temporally Resolved Intensity and Phase Evaluation Device: Full Information from a Single Hologram, specially tailored to measure picosecond pulses at a wavelength of about 1 μm. Specifically, individual pulses from the compact multipulse terawatt laser were measured, with up to 0.3 J per shot of energy and ~2 ps pulse durations, at 1052 nm. With these measurements, we characterized several major spatiotemporal distortions that affect the peak intensity at the laser focus, as well as the pulse-shape instability on a shot-to-shot basis. Our technique allows detailed diagnosis of laser pulses (especially high-order spatiotemporal distortions) and provides straightforward four-dimensional animations of pulse propagation to a focus.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗