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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Analysis of Shockwave Radiation Data in Nitrogen

Data from a pure nitrogen test series in the Electric Arc Shock Tube Facility were previously reported for velocities spanning 6-12 km/s at a free-stream pressure of 0.2 Torr. This test series provides validation data for a range of physical phenomena to investigate, including vibrational relaxation, molecular radiation, nitrogen dissociation and ionization, and atomic radiation and ionization. This paper details analysis of data obtained at a nominal velocity of 10.3 km/s. The spectra are analyzed to extract temperatures and the densities of excited states as a function of position behind the shock. The effect of different methods for calculating state populations and ionization processes is assessed, as is a rigorous assessment of the atomic line lists, with both missing and extra lines identified.

Nitrogen↗
DOE OSTI2025

Microstructural features and deuterium diffusion in lithium penta-aluminate pellets under He + and D + ion irradiation

Lithium (Li) penta-aluminate (LiAl 5 O 8 ) is investigated as a potential tritium (T) breeding material, with a focus on microstructural response to ion irradiation and deuterium (D) diffusion behavior. Under high-fluence ion irradiation (2 x 10 17 (He + +D + )/cm 2 ) at 773 K, LiAl 5 O 8 exhibits significant disorder on the Li sublattice, as revealed by atomic-resolution scanning transmission electron microscopy, while the Al and O sublattices remain stable, demonstrating strong resistance to structural amorphization. Irradiation induces the formation of platelet-shaped antiphase boundaries (APBs), which may serve as effective D trapping sites. Atom probe tomography suggests the presence of 6 LiD clusters in the mass spectra, though definite conclusions regarding APB composition are hindered by signal overlap and limited data statistics. Time-of-flight secondary ion mass spectrometry reveals that D retention approaches to saturation at 3 x 10 17 (He + +D + )/cm 2 . Isothermal and isochronal annealing studies determine an average diffusivity of 1.6 x 10 -13 at 773 K and an effective activation energy of 0.8 ± 0.1 eV for D migration. Compared to γ-LiAlO 2 , LiAl 5 O 8 demonstrates superior irradiation resistance, minimal Li loss, and enhanced D retention, underscoring its potential as a durable breeder material for T production. In conclusion, these findings provide key insights into the microstructural evolution, defect dynamics, and D retention mechanisms in LiAl 5 O 8 under reactor-relevant conditions.

42 ENGINEERING↗
DOE OSTI2025

Density Functional Tight Binding Insights into Plasmonic Silver–Platinum Nanoparticles and Alloys for Enhanced Photocatalysis

Developing accurate and efficient Slater-Koster (SK) tight-binding parameter sets is essential for quantum plasmonic studies of alloyed metal nanoparticles, as conventional time dependent density functional theory (TD-DFT) calculations are computationally prohibitive for larger clusters. In this work, we develop and validate density functional tight binding (DFTB) parameter sets for both ground state (GS-SK) and excited state (ES-SK) calculations to study the structural, electronic, and optical properties of silver (Ag), platinum (Pt), and Ag–Pt nanoalloys. Our investigation of the ground state properties demonstrates that the GS-SK parameters enable DFTB to closely reproduce the electronic structures of platinum clusters with diverse sizes and geometries – showing qualitative agreement with DFT for density of states (DOS) profiles and energy levels. The ES-SK parameters accurately describe excited-state properties compared to TD-DFT reference calculations, including the broad, featureless absorption profiles of Pt that are dominated by interband transitions. Using the ES-SK parameters within a real-time TD-DFTB framework, we compute size-dependent optical absorption spectra of Ag, Pt and Ag-Pt nanocubes containing up to 1099 atoms (size ∼4.18 nm). A detailed study of Ag–Pt and Pt-Ag core–shell nanoparticles shows quenching of the Ag plasmon resonance even at monolayer coverage for Ag-Pt, but not for Pt-Ag. We also show how to define submonolayer Ag-core Pt-shell cubic structures that have similar optical properties to those generated experimentally for much larger particles, which offers potential for describing plasmon-enhanced photocatalysis. Collectively, the GS-SK and ES-SK parameter sets provide an accurate, computationally efficient approach for modeling the complex optical and electronic behavior of noble–transition metal nanostructures and their alloys.

SPR↗
NASA NTRS1975

Energy spectra and charge states of H, He, and heavy ions observed in the earth's magnetosheath and magnetotail

Observations of pulses of H, He, and heavy ions of energies greater than 0.12 MeV per charge in the magnetotail and in the magnetosheath are reported. It was found that the relative ion abundances were about 9:1:0.04, their differential energy spectra were about 1 divided by the fourth power of E, and their atomic electrons were almost completely stripped. These results suggest that they were low-energy 'quiet-time' cosmic rays accelerated within the magnetotail and the magnetosheath to the observed energies.

Fan, C. Y.↗
NASA NTRS1976

Ultraviolet observations of local gas

From satellite measurements of ultraviolet spectra of stars, an average density of approximately 1.1/cu cm for hydrogen atoms, in both atomic and molecular form, is estimated for regions of space along the galactic plane within about 1 kpc of the sun. About 20% of the atoms are bound in molecular form although this figure is uncertain since the ultraviolet measurements avoid the very dense interstellar clouds. Discrete values for this percentage are observed to vary markedly; regions with less than average density seem to have fractional abundances of H2 several orders of magnitude lower than average. A ratio of CO/H is observed for regions in front of stars observed by the Copernicus satellite.

Jenkins, E. B.↗
NASA NTRS1977

Ultraviolet observations of local gas

From satellite measurements of ultraviolet spectra of stars, an average density of approximately 1.1 cu m/sec for hydrogen atoms, in both atomic and molecular form, is estimated for regions of space along the galactic plane within about 1 kpc of the sun. About 20 percent of the atoms are bound in molecular form, although this figure is uncertain because the ultraviolet measurements avoid the very dense interstellar clouds. Discrete values for this percentage are observed to vary markedly; regions with less than average density appear to have fractional abundances of H2 several orders of magnitude lower than average. A ratio of CO/H which ranges from 10 to the minus 9th to 10 to the minus 6th power is observed for regions in front of stars observed by the Copernicus satellite.

Jenkins, E. B.↗
NASA NTRS1977

Spatially resolved excitation temperature measurements in a hypersonic flow using the hook method

Following an analysis of the hook equations for variation of refractivity along a spectrograph slit a series of experiments is reported, in which CO2 was used as the test gas, and the flow variations were spatially resolved. The hooked spectra were used to measure the ground state number densities of the impurity atom of CrI present in the flow. The excitation temperature of the CrI 1-eV level was obtained from the separation of the hooks of the CrI 425.4-nm transition resonance line and simultaneously the 434.4-nm CrI eV lower level line, from the shock to the body of the hypersonic shock tunnel flow. This excitation temperature is compared with theoretical calculations of the CO2 gas temperature. Some further applications of the hook type methods to gas diagnostics are discussed.

Sandeman, R. J.↗
NASA NTRS1982

Ultraviolet continuum absorption /less than about 1000 A/ above the quiet sun transition region

Lyman continuum absorption shortward of 912 A in the quiet sun solar transition region is investigated by combining spectra obtained from the Apollo Telescope Mount experiments on Skylab. The most recent atomic data are used to compute line intensities for lines that fall on both sides of the Lyman limit. Lines of O III, O IV, O V, and S IV are considered. The computed intensity ratios of most lines from O IV, O V, and S IV agree with the experimental ratios to within a factor of 2. However, the discrepancies show no apparent wavelength dependence. From this fact, it is concluded that at least part of the discrepancy between theory and observation for lines of these ions can be accounted for by uncertainties in instrumental calibration and atomic data. However, difficulties remain in reconciling observation and theory, particularly for lines of O III, and one line of S IV. The other recent results of Schmahl and Orrall (1979) are also discussed in terms of newer atomic data.

Doschek, G. A.↗
NASA NTRS1984

Remarks on a vibronic origin for the diffuse band spectrum

It has been demonstrated that the diffuse band spectrum could not originate as a series of vibronic transitions from atomic impurities in interstellar MgO grains as has recently been proposed since laboratory spectra of such materials show no evidence for such complex structure. Furthermore, recent observational evidence indicates that the extinction feature at 160 nm in the standard interstellar extinction curve upon which the identification of interstellar MgO was founded is actually the result of a calibration error in the original observational data.

Nuth, J. A.↗
NASA NTRS1988

Ejection of sodium from sodium sulfide by the sputtering of the surface of Io

The mechanism by which Na is removed from the surface of Io prior to its injection into the plasma torus is investigated experimentally. Na2S films of thickness 3-8 microns were produced by spray coating an Ni substrate in a dry N2 atmosphere and subjected to sputtering by 34-keV Ar(+), Ne(+), Kr(+), or Xe(+) ions up to total doses of about 5 x 10 to the 18th ions/sq cm. The sputtering yields and mass spectra are found to be consistent with ejection of only small amounts of atomic Na and somewhat larger amounts of Na-containing molecules. It is concluded that the amount of Na ejected by magnetospheric-ion sputtering of Na2S would be insufficient to account for the amounts observed in the Io neutral cloud. A scenario involving sputtering of larger polysulfide molecules is considered.

Chrisey, D. B.↗
NASA NTRS1990

Oxidation of the Si(100) surface promoted by Sr overlayer - An X-ray photoemission study

The interaction of strontium films with the underlaying Si (100) surface and the Sr-promoted low-temperature oxidation of Si were investigated, using XPS, at three different Sr coverages (theta): theta = 0.55 monolayer (ML), theta = 1 ML, and theta = 1.85 ML. Oxygen adsorption was studied both at room temperature and at 500 C, and at oxygen exposures up to 2 x 10 to the 6th L (1 L = 10 to the -6th torr) and 2 x 10 to the 5th L, respectively. The XPS spectra of the Si2p, O1s, and Sr3d core levels were measured for the atomically clean Si, the Sr-covered Si, and for the Sr-covered Si after each oxygen exposure. Results indicate that Sr interacts with the Si(100) surface forming a strong ionic bond, and that Sr promotes the oxidation of the Si (100) surface.

Mesarwi, A.↗
NASA NTRS1996

Really Cool Stars at the Galactic Center

New and existing K-band spectra for 19 Galactic center late-type stars have been analyzed along with representative spectra of disk and bulge M giants and supergiants. Absorption strengths for strong atomic and molecular features have been measured. The Galactic center stars generally exhibit stronger absorption features centered near Na I (2.206 microns) and Ca I (2.264 microns) than representative disk M stars at the same CO absorption strength. Based on the absolute K - band magnitudes and CO and H2O absorption strengths for the Galactic center stars and known M supergiants and asymptotic giant branch (AGB) stars, we conclude that only IRS 7 must be a supergiant. Two other bright stars in our Galactic center sample are likely supergiant as well. The remaining bright, cool stars in the Galactic center that we have observed are most consistent with being intermediate mass/age AGB stars. We identify four of the Galactic center stars as long period variables based on their K-band spectral properties and associated photometric variability. Estimates of initial masses and ages for the GC stars suggest multiple epochs of star formation have occurred in the Galactic center over the last 7-100 Myr. 0 1996 American Astronomical Society.

Blum, R. D.↗
NASA NTRS1996

Really Cool Stars at the Galactic Center

New and existing K-band spectra for 19 Galactic center late-type stars have been analyzed along with representative spectra of disk and bulge M giants and supergiants. Absorption strengths for strong atomic and molecular features have been measured. The Galactic center stars generally exhibit stronger absorption features centered near Na I (2.206 microns) and Ca I (2.264 microns) than representative disk M stars at the same CO absorption strength. Based on the absolute K-band magnitudes and CO and H2O absorption strengths for the Galactic center stars and known M supergiants and asymptotic giant branch (AGB) stars, we conclude that only IRS 7 must be a supergiant. Two other bright stars in our Galactic center sample are likely supergiants as well. The remaining bright, cool stars in the Galactic center that we have observed are most consistent with being intermediate mass/age AGB stars. We identify four of the Galactic center stars as long period variables based on their K-band spectral properties and associated photometric variability. Estimates of initial masses and ages for the GC stars suggest multiple epochs of star formation have occurred in the Galactic center over the last 7-100 Myr.

Blum, R. D.↗
NASA NTRS2002

The Role of Water Vapor and Dissociative Recombination Processes in Solar Array Arc Initiation

Experimental plasma arc investigations involving the onset of arc initiation for a negatively biased solar array immersed in low-density plasma have been performed. Previous studies into the arc initiation process have shown that the most probable arcing sites tend to occur at the triple junction involving the conductor, dielectric and plasma. More recently our own experiments have led us to believe that water vapor is the main causal factor behind the arc initiation process. Assuming the main component of the expelled plasma cloud by weight is water, the fastest process available is dissociative recombination (H2O(+) + e(-) (goes to) H* + OH*). A model that agrees with the observed dependency of arc current pulse width on the square root of capacitance is presented. A 400 MHz digital storage scope and current probe was used to detect arcs at the triple junction of a solar array. Simultaneous measurements of the arc trigger pulse, the gate pulse, the arc current and the arc voltage were then obtained. Finally, a large number of measurements of individual arc spectra were obtained in very short time intervals, ranging from 10 to 30 microseconds, using a 1/4 a spectrometer coupled with a gated intensified CCD. The spectrometer was systematically tuned to obtain optical arc spectra over the entire wavelength range of 260 to 680 nanometers. All relevant atomic lines and molecular bands were then identified.

Galofar, J.↗
NASA NTRS1998

An Infrared Spectroscopic and Density Functional Theoretical Investigation of the Reaction Products of Laser-Ablated Scandium and Titanium Atoms with Nitric Oxide

Laser-ablated Sc and Ti atoms have been reacted with NO during condensation in excess argon. Matrix infrared spectra show that the major products are the side bonded Sc[NO] species and the inserted NScO and NTiO molecules based on isotopic substitution (15NI6O and 15N18O) and DIFT calculations of isotopic frequencies, which provide a match for two modes in three isotopic modifications for each molecule. The NScO and NTiO molecules are nitride/oxides with M-O stretching modes only 46-88/cm below the diatomic metal oxides but M-N stretching modes 314-442/cm lower than the diatomic metal nitride molecules. The ScN, ScO, TiN, and TiO molecules are observed as decomposition products. Evidence is also presented for the nitrosyls ScNO and TiNO, the Sc[NO]+ cation, and the NTiO- anion.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2025

Hydrogen Adsorption, Reactivity, and Catalysis on Colloidal Iron Carbide Nanoparticles

Supported iron carbide particles have long served as catalysts for CO hydrogenation (the Fischer Tropsch synthesis, FTS) and continue to be attractive. Despite this, little is known about their chemistry. Reported here is a colloidal Fe x C nanoparticle (NP) model system that allows direct observation of surface hydrogen and CO, as well as quantification of the surface H. Dodecylamine-capped Fe x C NPs (DDA-Fe x C NPs) were synthesized through solution-phase carburization of Fe NPs and form stable colloids in low-polarity organic solvents. Treatment of these colloids with H 2 or D 2 produced highly hydrogenated materials, and FTIR spectra of DDA-Fe x C-D n showed that most of the D binds to carbides, with at least four distinct v(C-D) modes. The surface C-H(D) bonds were all reactive, transferring hydrogen to alkenes and other reagents in solution. Titration and ICP measurements showed a 0.17:1 ratio of added H:total Fe, or roughly. 40 H per 1.8 nm DDA-Fe x C NP. Conversely, CO was preferentially bound to surface Fe sites, with FTIR spectra showing a single broad v(CO) that shifted with CO coverage or co-adsorption of H 2 . The DDA-Fe x C NPs were active catalysts for both olefin hydrogenation and the FTS, under mild conditions and without catalyst pre-treatment. The CO hydrogenation reactions yielded a broad distribution of long-chain linear paraffins and olefins. Though quantitative comparisons with typical FTS results are not possible because of our use of sealed batch reactors and other factors, the observations of high catalytic reactivity demonstrate the relevance of this model system to iron-carbide catalysis. DFT calculations on model slab surfaces with varying iron carbide stoichiometries revealed that the thermodynamically preferred surface adsorption sites are C for H ads and Fe for CO ads . A variety of binding sites and binding energies were found for each adsorbate. We are unaware of previous studies indicating that a diverse array of C-H bonds is the primary source of reactive H on iron carbides. Experimentally, the diversity of *C-H sites was evident in reactions with H-atom donors and abstractors of different strengths, from both the reaction stoichiometries and IR spectra. The different surface–H binding energies correlate with the v(C-D) stretching frequencies. Furthermore, these insights into complex iron carbide surfaces and catalysis could assist catalyst design, and they showcase the importance of stoichiometric studies of reaction intermediates.

08 HYDROGEN↗
DOE OSTI2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

The molecular dipole moment ( μ ) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly—via the ground state electron density—from high-level quantum mechanical calculations, making it an ideal target for machine learning (ML). Here, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression framework which assigns a (vector) dipole moment to each atom, while the movement of charge across the entire molecule is captured by assigning a partial (scalar) charge to each atom. The resulting “MuML” models are fitted together to reproduce molecular μ computed using high-level coupled-cluster theory and density functional theory (DFT) on the QM7b dataset, achieving more accurate results due to the physics-based combination of these complementary terms. The combined model shows excellent transferability when applied to a showcase dataset of larger and more complex molecules, approaching the accuracy of DFT at a small fraction of the computational cost. We also demonstrate that the uncertainty in the predictions can be estimated reliably using a calibrated committee model. The ultimate performance of the models—and the optimal weighting of their combination—depends, however, on the details of the system at hand, with the scalar model being clearly superior when describing large molecules whose dipole is almost entirely generated by charge separation. These observations point to the importance of simultaneously accounting for the local and non-local effects that contribute to μ ; furthermore, they define a challenging task to benchmark future models, particularly those aimed at the description of condensed phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗