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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Crystal structure and synchrotron X-ray powder reference pattern for the porous pillared cyanonickelate, Ni(3-amino-4,4′-bipyridine)[Ni(CN) 4 ]

The structure of Ni(3-amino-4,4′-bipyridine)[Ni(CN) 4 ] (or known as Ni-BpyNH 2 ) in powder form was determined using synchrotron X-ray diffraction and refined using the Rietveld refinement technique (R = 8.8%). The orthorhombic (Cmca) cell parameters were determined to be a = 14.7218(3) Å, b = 22.6615(3) Å, c = 12.3833(3) Å, V = 4131.29(9) Å 3 , and Z = 8. Ni-BpyNH 2 forms a 3-D network, with a 2-D Ni(CN) 4 net connecting to each other via the BpyNH 2 ligands. Further, there are two independent Ni sites on the net. The 2-D nets are connected to each other via the bonding of the pyridine “N” atom to Ni2. The Ni2 site is of six-fold coordination to N with relatively long Ni2–N distances (average of 2.118 Å) as compared to the four-fold coordinated Ni1–C distances (average of 1.850 Å). The Ni(CN) 4 net is arranged in a wave-like fashion. The functional group, –NH 2 , is disordered and was found to be in the m-position relative to the N atom of the pyridine ring. Instead of having a unique position, N has ¼ site occupancy in each of the four m-positions. The powder reference diffraction pattern for Ni-BpyNH 2 was prepared and submitted to the Powder Diffraction File (PDF) at the International Centre of Diffraction Data (ICDD).

36 MATERIALS SCIENCE↗
NASA NTRS1995

Relativistic timescale analysis suggests lunar theory revision

The SI second of the atomic clock was calibrated to match the Ephemeris Time (ET) second in a mutual four year effort between the National Physical Laboratory (NPL) and the United States Naval Observatory (USNO). The ephemeris time is 'clocked' by observing the elapsed time it takes the Moon to cross two positions (usually occultation of stars relative to a position on Earth) and dividing that time span into the predicted seconds according to the lunar equations of motion. The last revision of the equations of motion was the Improved Lunar Ephemeris (ILE), which was based on E. W. Brown's lunar theory. Brown classically derived the lunar equations from a purely Newtonian gravity with no relativistic compensations. However, ET is very theory dependent and is affected by relativity, which was not included in the ILE. To investigate the relativistic effects, a new, noninertial metric for a gravitated, translationally accelerated and rotating reference frame has three sets of contributions, namely (1) Earth's velocity, (2) the static solar gravity field and (3) the centripetal acceleration from Earth's orbit. This last term can be characterized as a pseudogravitational acceleration. This metric predicts a time dilation calculated to be -0.787481 seconds in one year. The effect of this dilation would make the ET timescale run slower than had been originally determined. Interestingly, this value is within 2 percent of the average leap second insertion rate, which is the result of the divergence between International Atomic Time (TAI) and Earth's rotational time called Universal Time (UT or UTI). Because the predictions themselves are significant, regardless of the comparison to TAI and UT, the authors will be rederiving the lunar ephemeris model in the manner of Brown with the relativistic time dilation effects from the new metric to determine a revised, relativistic ephemeris timescale that could be used to determine UT free of leap second adjustments.

Deines, Steven D.↗
NASA NTRS1990

Far-infrared spectroscopy of the DR 21 star formation region

Far-IR line and continuum observations of the DR 21 star formation region are presented. It is shown that the extended emission in the 63 micron forbidden O I, 35 micron forbidden Si II, and 158 micron forbidden C II lines is most likely produced in dense, warm photodissociation regions on the surfaces of atomic and molecular clumps of size smaller than 0.6 pc. The gas temperatures in these photoelectrically heated, predominantly atomic layers are 250-500 K and are maintained by FUV fluxes 10,000 or more times the average interstellar radiation field. Gas densities in the surface layers are in the range 10,000-50,000/cu cm. The gas phase abundance of Si(+) is inferred to be about 5 x 10 to the -6th relative to hydrogen, or about 0.15 of its solar abundance. The mass of atomic gas is at least 200 solar masses.

Lane, Adair P.↗
NASA NTRS1990

Theoretical study of the nitrogen-atom hyperfine coupling constant. II

The N hyperfine coupling constant has been computed using multireference configuration interaction (MRCI) and averaged coupled pair functional (ACPF) treatments in very large one-particle basis sets. Unlike previous calculations, no selection of configurations has been performed. The calculations again illustrate the difficulty of computing the N hyperfine coupling constant accurately. The best MRCI result of 10.7 MHz is larger than the accurate experimental value of 10.4509 MHz, while the best ACPF result (10.3 MHz) is smaller than experiment. The difference between this work and previous calculations is discussed.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2021

Charge transfer effect on local lattice distortion in a HfNbTiZr high entropy alloy

We report it is often assumed that atoms are hard spheres in the estimation of local lattice distortion (LLD) in high-entropy alloys (HEAs). However, our study demonstrates that the hard sphere model misses the key effect, charge transfer among atoms with different electronegativities, in the understanding of the severely distorted local structure in the body-centered cubic (BCC) HfNbTiZr HEA. Through the characterization and simulations of the local structure of the HfNbTiZr HEA, we found that the LLD regions in HfNbTiZr have larger average size compared with face-centered cubic (FCC) HEAs, but the magnitude of LLD significantly varies from one atomic site to another because of electron transfer from larger atoms, Hf and Zr, to smaller ones, Nb and Ti. Our finding may form the basis for the design of high performance HEAs through tuning their site-to-site chemical heterogeneity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Planar multifrequency mid-IR microwave-pumped lasers

The characteristics of planar repetitively pulsed diffusion-cooled HF, DF, HF – DF, Xe, and HF – DF – Xe(Kr) lasers pumped by a microwave discharge (2.45 GHz) are studied depending on the pump pulse duration (10 – 40 μs) and repletion rate (50 – 400 Hz), as well as on the composition and pressure of the working gas mixture (30 – 200 Torr) at low (to 0.6 L s{sup −1}) gas flow rates. It is demonstrated for the first time that a HF – DF – Xe gas-discharge laser may simultaneously operate as a HF – DF chemical molecular laser and a recombination laser based on xenon atom transitions and generate broadband (octave) radiation in the range 2.0 – 4.2 μm with an average output power of 43 mW and an efficiency of 0.9 %. With substitution of xenon for krypton, lasing in a HF – DF – Kr laser is obtained at wavelengths of 2.52 – 4.15 μm. Lasing in a HF – DF laser was achieved simultaneously in two spectral regions (2.7 – 2.9 and 3.6 – 4.2 μm) with an output power of ∼50 mW. It is found that a decrease in the pump pulse duration with a simultaneous increase in the pulse repletion rate for retaining the average energy deposition leads to an increase in the average output power and efficiency of the laser. At low pulse repetition rates (50 – 100 Hz) and a low gas mixture flow rate, helium buffer gas can be effectively substituted for neon. Operation of the Xe laser was achieved in the spectral range 2.03 – 3.65 μm with an average output power of 580 Mw at a pump pulse duration of 20 μs, a pulse repetition rate to 10 kHz, and a maximum efficiency of 55 %. The obtained experimental results demonstrate the possibility of creating broadband HF – DF – Xe lasers emitting in the frequency range 2 – 4 μm with a desired ratio of intensities in different spectral ranges. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Non-ideal stoichiometry and thermochemistry of aqueous iridium oxide nanoparticles in proton-coupled electron transfer and oxygen-atom transfer

Reported here are reactions of aqueous colloidal IrO x nanoparticles (NPs) with proton-coupled electron transfer (PCET) and oxygen-atom transfer (OAT) organic reagents, determining the reaction stoichiometries and thermochemistry. IrO x NPs have attracted much attention for their high electrocatalytic activity, but understanding of their fundamental reaction chemistry is limited. This IrO x NP model system is simple, with UV-vis titrations demonstrating reversible interconversion between predominantly Ir IV and predominantly Ir III NPs. This simplicity allows studies that reveal their complex non-idealities. The NP redox chemistry has a “super-Nernstian” stoichiometry of ∼1.3H + per 1e − transferred during both PCET and OAT reactions, as measured with electrochemistry and chemical methods. Spectroelectrochemistry revealed a broad distribution of surface IrO x –H bond dissociation free energies (BDFEs), becoming weaker as more H is added. Such variation in binding strengths—a non-ideal binding isotherm—is common for surface adsorbates. For IrO x , the variation of BDFE(IrO–H)s is fit well to a Frumkin isotherm with a width of 6.5 kcal mol −1 . For OAT from the reactive oxygen atoms of IrO x NPs, bracketing experiments gave 93 ± 24 kcal mol −1 for the average BDFE(O x Ir–O), with a predicted spread much larger than that for the BDFE(IrO–H). Taken together, the results show the importance of non-ideal stoichiometry and thermochemistry for IrO x NPs, and they open a path to more complete models to understand catalytic redox reactions at such surfaces.

Iridium Oxide Nanoparticles (NPs)↗
NASA NTRS1984

Pioneer 10 and Voyager observations of the interstellar medium in scattered emission of the He584 A and H Lya 1216 A lines

The combination of Pioneer photometric and Voyager spectrometric observations of EUV interstellar-interplanetary emissions in the region beyond 5 A was applied to a determination of atomic hydrogen and helium densities. These density estimates obtained from direct measurement of scattered radiation depend on absolute calibration of the instruments in the same way as other earlier determinations based on the same method. However, the spacecraft data were combined with daily full sun averages of the H Lyman 1216 A line obtained by the Solar Mesospheric Explorer satellite to obtain a measure of atomic hydrogen density independent of instrument absolute calibration. The method depends on observations of long and short term temporal variability of the solar line over a one year period, and the fact that the ISM is optically thick. The density estimates from preliminary work on these observations are H = 0.12 cu cm and H = .016 cu cm, giving a density ratio close to the cosmic abundance value in contrast to some earlier results indicating a depletion of atomic hydrogen. Estimates were obtained of galactic background emissions in the signals of both spacecraft.

Shemansky, D. E.↗
NASA NTRS1984

Pioneer 10 and Voyager Observations of the Interstellar Medium in Scattered Emission of the He 584 a and H Lya 1216 a Lines

The combination of Pioneer photometric and Voyager spectrometric observations of EUV interstellar-interplanetary emissions in the region beyond 5 A was applied to a determination of atomic hydrogen and helium densities. These density estimates obtained from direct measurement of scattered radiation depend on absolute calibration of the instruments in the same way as other earlier determinations based on the same method. However, the spacecraft data were combined with daily ll sun averages of the H Lyman 1216 A line obtained by the Solar Mesospheric Explorer satellite to obtain a measure of atomic hydrogen density independent of instrument absolute calibration. The method depends on observations of long and short term temporal variability of the solar line over a one year period, and the fact that the ISM is optically thick. The density estimates from preliminary work on these observations are H = 0.12/cu cm and H = .016/cu cm, giving a density ratio close to the cosmic abundance value in contrast to some earlier results indicating a depletion of atomic hydrogen. Estimates were obtained of galactic background emissions in the signals of both spacecraft.

Shemansky, D. E.↗
DOE OSTI2020

Measurement of atom resolvability in cryo-EM maps with Q-scores

Cryogenic electron microscopy (cryo-EM) maps are now at the point where resolvability of individual atoms can be achieved. However, resolvability is not necessarily uniform throughout the map. We introduce a quantitative parameter to characterize the resolvability of individual atoms in cryo-EM maps, the map Q-score. Q-scores can be calculated for atoms in proteins, nucleic acids, water, ligands and other solvent atoms, using models fitted to or derived from cryo-EM maps. Q-scores can also be averaged to represent larger features such as entire residues and nucleotides. Averaged over entire models, Q-scores correlate very well with the estimated resolution of cryo-EM maps for both protein and RNA. Here, assuming the models they are calculated from are well fitted to the map, Q-scores can be used as a measure of resolvability in cryo-EM maps at various scales, from entire macromolecules down to individual atoms. Q-score analysis of multiple cryo-EM maps of the same proteins derived from different laboratories confirms the reproducibility of structural features from side chains down to water and ion atoms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

First-Principles Treatment of Vibrational Broadening in X-Ray Excited Valence Band Spectra for n-SrTiO 3 (001)

The valence band maximum (VBM) is an important quantity for semiconductors as it locates the Fermi level relative to the band edge. Accurate measurement of this quantity in near-surface regions of semiconductors by photoemission is a first step toward determining the electronic properties of heterostructures involving these materials. While extrapolating the leading edge of the valence band to the energy axis in photoemission spectra is a widely used way to find the VBM, this method can be ambiguous if the leading edge exhibits multiple slopes. Another way to determine the VBM is to fit the leading edge to an appropriately broadened, cross-section modulated theoretical density of states (DOS). Three kinds of broadening that should be included for maximum accuracy are those due to: (1) finite instrumental resolution, (2) valence hole lifetime, and (3) vibrational excitations. While steps (1) and (2) are straightforward to implement, (3) is more difficult because the appropriate amount of broadening is not known a priori. Here, we demonstrate that explicit inclusion of vibrational broadening using ab initio molecular dynamics facilitates accurate VBM determination for n-SrTiO 3 (001). The total DOS is constructed by summing time-averaged projections at elevated temperature onto s - , p - , and d orbitals for the constituent atoms and modulating with the associated photoemission cross sections. Subsequent convolutions of the total DOS, first with a Gaussian of width equal to the experimental energy resolution and second with a Lorentzian to simulate valence hole lifetime effects, yield line shapes that reproduce the experimental leading edges rather well. The VBM is then given by the energy at which the vibrationally broadened total DOS (prior to the convolutions) goes to zero. The VBMs generated by this method quantitatively agree with those resulting from extrapolating from the middle of the measured leading edge for SrTiO 3 .

36 MATERIALS SCIENCE↗
NASA NTRS1980

Interstellar depletions and far-ultraviolet extinction in the Rho Ophiuchi cloud

Copernicus ultraviolet data on six stars embedded in the well-studied Rho Ophiuchi cloud complex have been analyzed for interstellar abundances, densities, and far-ultraviolet extinction parameters, in an effort to determine how interstellar depletions depend on physical conditions. While there are variations within the cloud in the overall depletions, the pattern of depletions from element to element is constant for all six lines of sight. A picture is suggested in which the cloud core has a small velocity dispersion or is either so strongly depleted or so dense (hence not ionized) that the lines of first ions of heavy elements do not arise there, but rather form in a less-dense or less-depleted outer region. The cloud as a whole has substantial depletions, average to low far-ultraviolet extinction, and a low ratio of molecular to atomic hydrogen.

Snow, T. P., Jr.↗
NASA NTRS1985

Satellite observations of 557.7 NM airglow as a diagnostic technique to study the dynamics of the lower thermosphere

Photometric observations of the airglow limb at 557.7 nm have been made from the ISIS 2 satellite since 1971. From an analysis of 32,000 airglow limb observations obtained during the first two years of operation, the major temporal and spatial characteristics of the night airglow have been identified. Maxima occur in mid-October and mid-April at all latitudes. There is a marked variation with latitude during the equinox periods, with peak intensities near 35 degrees in autumn and near 25 degrees in spring. It is possible to gain considerable insight into the behavior of the lower thermosphere by combining the airglow observations with a simple model of the photochemical and dynamical processes. In this way a pattern of the latitude and temporal variation of atomic oxygen concentration at the peak of the layer as well as the eddy diffusion in this altitude region have been inferred. The concentration of atomic oxygen shows midlatitude peaks near equinox, and minima about one month after solstice. Average values at midlatitudes are about 1.3 times those at the equator. The amplitude of the semiannual component is about 20% of the mean value at 35 degrees as compared to 10% at the equator, and the amplitude of 12-month component is about 12% at 35 deg and 5% at the equator. The semiannual component has a minimum that occurs approximately 3 weeks (plus or minus) after solstice at all latitudes, while the 12-month component peaks in the summer hemisphere at solstice (plus or minus 2 months).

Cogger, L. L.↗
NASA NTRS1990

Physical conditions in photodissociation regions: Application to galactic nuclei

Infrared and sub-millimeter observations are used in a simple procedure to determine average physical properties of the neutral interstellar medium in Galactic photodissociation regions as well as in ensembles of clouds which exist in the nuclei of luminous infrared galaxies. The relevant observations include the Infrared Astronomy Satellite (IRAS) infrared continuum measurements, infrared spectroscopy of the fine-structure lines of SiII 35 microns, OI 63 microns, and CII 158 microns, and the 2.6 mm CO (J=1-0) rotational transition. The diagnostic capabilities of the OI 145 microns line is also addressed. Researchers attribute these emission lines as well as the continuum to the atomic/molecular photodissociation region on the surfaces of molecular clouds which are illuminated by strong ultraviolet fields. They use the theoretical photodissociation region models of Tielens and Hollenbach (1985, Ap. J., 291, 722) to construct simple diagrams which utilize line ratios and line to continuum ratios to determine the average gas density n, the average incident far-ultraviolet flux G sub o, and the temperature of the atomic gas T.

Wolfire, M. G.↗
DOE OSTI2021

Fracture and fatigue of thin crystalline SrTiO 3 membranes

The increasing availability of a variety of two-dimensional materials has generated enormous growth in the field of nanoengineering and nanomechanics. Recent developments in thin film synthesis have enabled the fabrication of freestanding functional oxide membranes that can be readily incorporated in nanomechanical devices. While many oxides are extremely brittle in bulk, recent studies have shown that, in thin membrane form, they can be much more robust to fracture as compared to their bulk counterparts. Here, we investigate the ultimate tensile strength of SrTiO 3 membranes by probing freestanding SrTiO 3 drumheads using an atomic force microscope. We demonstrate that SrTiO 3 membranes can withstand an elastic deformation with an average strain of ~6% in the sub-20 nm thickness regime, which is more than an order of magnitude beyond the bulk limit. Further, we also show that these membranes are highly resilient upon a high cycle fatigue test, surviving up to a billion cycles of force modulation at 85% of their fracture strain, demonstrating their high potential for use in nanomechanical applications.

36 MATERIALS SCIENCE↗
NASA NTRS2023

Testing the Gravitational Redshift With an Inner Solar System Probe: the Veritas Case

The NASA Discovery-class mission VERITAS, selected in June 2021, will be launched towards Venus after 2027. In addition to the science instrumentation that will build global foundational geophysical datasets, VERITAS proposed to conduct a technology demonstration for the Deep Space Atomic Clock (DSAC-2). A first DSAC successfully operated in low-Earth orbit for more than two years, demonstrated the trapped ion atomic clock technology, and established a new level of performance for clocks in space. DSAC-2 would have further improvements in size, power, and performance. It would host a 1× 10 -13 grade USO to produce a frequency output with short-term stability of less than 2× 10 -13 /√ τ (where τ is the averaging time).However, due to funding shortfalls, DSAC-2, had to be canceled. The initially foreseen presence of an atomic clock on board the probe, however, raised the question whether this kind of instrumentation could be useful not only for navigation and time transfer but also for fundamental physics tests. In this work, we consider the DSAC-2 atomic clock and VERITAS mission as a specific example to measure possible discrepancies in the redshift predicted by General Relativity by using an atomic clock onboard an interplanetary spacecraft. In particular we investigate the possibility of measuring possible violations of the Local Lorentz Invariance and Local Position Invariance principles. We perform accurate simulations of the experiment during the VERITAS cruise phase. We consider different parametrizations of the possible violations of the General Relativity, different operational conditions, and several different assumptions on the expected measurement performance. We show that DSAC-2 onboard VERITAS would provide new and improved constraints with respect to the current knowledge. Our analysis shows the scientific value of atomic clocks like DSAC-2 hosted onboard interplanetary spacecraft.

Fabrizio De Marchi↗
DOE OSTI2021

Multiscale operando X-ray investigations provide insights into electro-chemo-mechanical behavior of lithium intercalation cathodes

The electrochemical performance and cycle life of lithium-ion batteries (LIBs) depend on the electrochemical, chemical, and mechanical behavior of electrodes and electrolytes. Despite extensive studies conducted previously, challenges exist to decouple these behaviors, capture the evolution of electro-chemo-mechanical behavior in realistic conditions, and correlate atomic-scale stress evolution to micro-scale bulk mechanical degradation. Here, we report multiscale operando techniques to investigate polydisperse battery electrodes by integrating volume-averaged quantitative synchrotron X-ray scattering with high-resolution transmission X-ray microscopy (TXM). The former provides us information spanning a wide spatial range, from Angstrom-level atomic structures to micrometer-level particle scales, while the latter provides time-resolved 2D images of the particles during cycling. The complementarity of the two operando techniques is demonstrated by an over-lithiation test of LiCoO 2 electrodes, where particles crack and eventually pulverize. Additionally, the techniques are applied to study LiCoO 2 cycling stability from 3.0 V to 4.5 V. Operando X-ray scattering result shows nanometer-scale features keep forming in LiCoO 2 electrodes during cycling, resulting in an increased projected area observed by the TXM experiment. The formation of such features is inhibited by a polymer coating on the electrode, leading to vastly improved cycling stability. The polymer coating alleviates LiCoO 2 surface deterioration, reduces side product generation, and inhibits LiCoO 2 particles volume expansion during the cycling test. These operando multimodal X-ray techniques presented herein thus offer a novel, multiscale diagnostic modality for studying existing and emerging battery materials, aiding the development of next-generation LIBs.

25 ENERGY STORAGE↗
NASA NTRS1989

Theoretical study of the structures and electron affinities of the dimers and trimers of the group IB metals (Cu, Ag, and Au)

The molecular structure of both the neutral and negatively charged diatomic and triatomic systems containing the Cu, Ag, and Au metals are determined from ab initio calculations. For the neutral triatomic systems, the lowest energy structure is found to be triangular. The relative stability of the 2A1 and 2B2 structures can be predicted simply by knowing the constituent diatomic bond distances and atomic electron affinities (EAs). The lowest energy structure is linear for all of the negative ions. For anionic clusters containing Au, the Au atom(s) preferentially occupy the terminal position(s). The EAs of the heteronuclear systems can be predicted relatively accurately from a weighted average of the corresponding homonuclear systems. Although the theoretical EAs are systematically too small, accurate predictions for the EAs of the triatomics are obtained by uniformly scaling the ab initio results using the accurate experimental EA values available for the atoms and homonuclear diatomics.

Bauschlicher, Charles W., Jr.↗