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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Promoting the cleavage of C-O bonds at the interface between a metal oxide cluster and a Co(0001) support

As a first step toward the rational design of Co-based catalysts with a higher activity and selectivity, we determine how one can activate a C-O bond at the interface between a metal oxide cluster and a Co(0001) support. The hypothesis here is that the metal ions in metal oxide clusters on a Co(0001) support enhance the adsorption of CO and weaken the C-O bond strength, which can then facilitate the dissociation of the CO reactant. To test this hypothesis, we developed three computational models of Ti4O8/Co(0001), Zr4O8/Co(0001), and Mn8O8/Co(0001). We quantify the CO adsorption behavior at the interface sites between an oxide cluster and the Co(0001) support as well as the corresponding IR spectra. We correlate the computed CO stretch frequencies with their CO adsorption energies, as well as the CO stretch frequency with the C-O bond length, and related these findings to the changes in the chemical bonding in the bound CO. The interface is the most favorable site for CO adsorption. Adsorption results in an increase of the C-O bond length and a decrease in its vibrational frequency. From a chemical bonding analysis, the bond order in CO at this site drops from 3 (in the gas phase) to 1. This decrease in bond order is a necessary precursor stage for CO dissociation. The experimental measurements of the corresponding FTIR spectra support this point. The favorability of CO adsorption at the interface sites is due to an electron transfer from the metal ion in the metal oxide cluster to the O atom in CO. We establish a linear relationship between C-O bond length and CO frequency and this relationship is found to be independent of the support, type of metal oxide cluster, or the adsorption site.

Fischer-Tropsch Synthesis, Heterogeneous Catalysis↗
DOE OSTI2021

Intrinsic Li Distribution in Layered Transition-Metal Oxides Using Low-Dose Scanning Transmission Electron Microscopy and Spectroscopy

Understanding Li distribution in layered lithium transition-metal oxide (LiTMO) cathodes in Li-ion batteries has been a major challenge at the atomic scale and nanoscale. Li is extremely difficult to study by transmission electron microscopy (TEM) because the high-energy electrons impart significant energy and cause massive migration. Here, we directly map the intrinsic spatial distribution and bonding of Li in LiNiO 2 -layered cathode materials using low-dose and low-loss electron energy loss spectroscopy (EELS). EELS spectra of the Li–K edge are measured simultaneously with O–K and Ni–L, M 3,2 edges from layered, cation-mixed, and rock-salt phases and directly matched with atomic-resolution scanning TEM images to correlate the changes in peak intensities and positions to the stoichiometry changes with continual loss of Li and O. Changes in the Li content in the LiNiO 2 particles as a function of electron beam dose are studied by sequential Li spectroscopic mapping. We show that the “intrinsic” Li distribution can be observed using a total dose of less than ~1.5 × 10 8 e – nm –2 at an accelerating voltage of 80 kV. The method of nanoscale mapping of Li distribution introduced in this study is applicable to high-Ni LiTMO cathode materials (>89% of Ni) as well as LiNiO 2 . Further study on the extra peaks of the Li–K edge reveals that the peak at ~59 eV is from the Li ions intercalated in between NiO 2 layers barely interacting with each other with less Li K shell electrons pulled to the L shell electrons in NiO 2 . Furthermore, the results shown here provide improved low-loss TEM characterization approaches that can be used to understand the intrinsic fundamental behaviors in Li-ion batteries.

25 ENERGY STORAGE↗
NASA NTRS1998

Flow Characteristics of UHV Nitrogen Arcjet

Flow characteristics in the nozzle of a nitrogen arcjet have been simulated by a model. Electrons, ions, and neutral atoms and molecules are represented as separate species. Dissociation, ionization, and recombination are treated as separate reactions. Thermal non-equilibrium is represented by a two-temperature model. Energy input to plasma from the arc is modeled as a source determined by local current and electrical conductivity. Momentum and energy losses and recombinations at the nozzle wall are included as source/sink determined by fluxes to the wall. The results show essentially frozen gas-phase reactions and thermal nonequilibrium due to Joule heating of electrons and in the expansion part of the nozzle. Wall interactions have strong effects on the results, indicating that they play important roles in the flow due to very high surface area relative to the volume of the plasma. For example, plasma velocity decreases from 6000 m per s without wall interactions to 3000 m per s with modest amount of wall interactions. These results also show reasonable agreement with optical emission measurements, which confirms that the arcjet plasma is far from LTE. The spectra suggest nitrogen dissociation levels of 0.3% - 9%, depending on nitrogen flow rate and arc plasma current, which also determine the relative amounts of excited atomic and molecular nitrogen. Langmuir probe studies of the source show that electron and ion fluxes increase with increasing power, and that the ion energy distribution shifts to lower energies. Typical ion fluxes were on the order of 4E-9 A/cm**2 with a maximum ion kinetic energy of 3.5eV. The median electron energy was 1eV, with a maximum of less than 4eV.

Chang, C. H.↗
DOE OSTI2020

Composition Effects on Kilonova Spectra and Light Curves. I

The merger of neutron star binaries is believed to eject a wide range of heavy elements into the universe. By observing the emission from this ejecta, scientists can probe the ejecta properties (mass, velocity, and composition distributions). The emission (a.k.a. kilonova) is powered by the radioactive decay of the heavy isotopes produced in the merger and this emission is reprocessed by atomic opacities to optical and infrared wavelengths. Understanding the ejecta properties requires calculating the dependence of this emission on these opacities. The strong lines in the optical and infrared in lanthanide opacities have been shown to significantly alter the light curves and spectra in these wavelength bands, arguing that the emission in these wavelengths can probe the composition of this ejecta. In this work, we study variations in the kilonova emission by varying individual lanthanide (and the actinide uranium) concentrations in the ejecta. The broad forest of lanthanide lines makes it difficult to determine the exact fraction of individual lanthanides. Nd is an exception. Its opacities above 1 μm are higher than other lanthanides and observations of kilonovae can potentially probe increased abundances of Nd. Similarly, at early times when the ejecta is still hot (first day), the U opacity is strong in the 0.2–1 μm wavelength range and kilonova observations may also be able to constrain these abundances.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2016

Reflectivity Around the Gold L-Edges of X-Ray Reflector of the Soft X-Ray Telescope Onboard ASTRO-H

We report the atomic scattering factor in the 11.215.4 keV for the ASTRO-H Soft X-ray Telescope (SXT) obtained in the ground based measurements. The large effective area of the SXT covers above 10 keV. In fact, the flight data show the spectra of the celestical objects in the hard X-ray band. In order to model the area, the reflectivity measurements in the 11.2-15.4 keV band with the energy pitch of 0.4-0.7 eV were made in the synchrotron beamline Spring-8 BL01B1. We obtained atomic scattering factors f1 and f2 by the curve fitting to the reflectivities of our witness sample. The edges associated with the golds L-I, II, and III transitions are identified, of which the depths are found to be roughly 60 percent shallower than those expected from the Henke's atomic scattering factor.

X-rays↗
DOE OSTI2026

Raman and Terahertz Spectroscopy of Low-Frequency Chiral Phonons in Amino Acids

Chiral phonons are mirror-symmetric vibrations with nonzero angular momenta that correspond to twisting and rotational motions of multiple atoms. In chiral crystals, these include low-energy terahertz (THz)-range vibrations of the molecular segments involving dozens of atoms with energies sensitive to molecular chirality. Here, we present spectral signatures of chiral phonons in circularly polarized Raman optical activity (ROA) spectra from enantiomers of amino acid crystals. Along with complementary THz circular dichroism (TCD) measurements, our ROA data reveal several vibrational bands in enantiomers of valine, alanine, tyrosine, and proline between 30 and 150 cm –1 (∼1–4.5 THz) that exhibit opposite intensities. Density functional theory calculations confirm their assignment to twisting and shearing molecular motions. The simultaneous registration of chiral phonon modes by ROA and TCD demonstrates the necessity of these complementary techniques to identify complex mirror-asymmetric vibrational modes and offers new insights into their interactions with circularly polarized light.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reduced dynamic complexity allows structure elucidation of an excited state of KRAS G13D

Localized dynamics of RAS, including regions distal to the nucleotide-binding site, is of high interest for elucidating the mechanisms by which RAS proteins interact with effectors and regulators and for designing inhibitors. Among several oncogenic mutants, methyl relaxation dispersion experiments reveal highly synchronized conformational dynamics in the active (GMPPNP-bound) KRAS G13D , which suggests an exchange between two conformational states in solution. Methyl and 31 P NMR spectra of active KRAS G13D in solution confirm a two-state ensemble interconverting on the millisecond timescale, with a major Pγ atom peak corresponding to the dominant State 1 conformation and a secondary peak indicating an intermediate state different from the known State 2 conformation recognized by RAS effectors. High-resolution crystal structures of active KRAS G13D and KRAS G13D -RAF1 RBD complex provide snapshots of the State 1 and 2 conformations, respectively. We use residual dipolar couplings to solve and cross-validate the structure of the intermediate state of active KRAS G13D , showing a conformation distinct from those of States 1 and 2 outside the known flexible switch regions. The dynamic coupling between the conformational exchange in the effector lobe and the breathing motion in the allosteric lobe is further validated by a secondary mutation in the allosteric lobe, which affects the conformational population equilibrium.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Coherent anti-Stokes Raman scattering with squeezed light: CARS for quantum-enhanced spectroscopy and imaging

We theoretically investigate quantum-enhanced coherent anti-Stokes Raman scattering (CARS) using squeezed light to amplify vibrational transition rates at low photon flux. Quantum sensing approaches are needed for nondestructive nanometrology such as in bioimaging where reduced photodamage is desired while retaining resolution and sensitivity. We analyze both single-mode squeezing applied to the pump field and two-mode squeezing between the pump and Stokes fields. We also show that the ordering of displacement and squeezing operations—whether displacement precedes squeezing or squeezing precedes displacement—has an impact on the resulting CARS transition amplitudes due to a difference in the photon number and the quantum-enhancement coefficients, with the latter offering a stronger enhancement in the case of two modes squeezing of the pump and Stokes under experimentally accessible conditions. Furthermore, our calculations capture these quantum enhancements through the intrinsic photon-number correlations of squeezed light, eliminating the need for interferometric detection or higher pump powers that are otherwise required to reach comparable sensitivities in classical CARS. Finally, we outline a quantum plasmonic extension of our model in which local field enhancements caused by surface plasmon excitation in metallic nanoparticles can be incorporated via mode-selective field amplification factors, offering a pathway toward combining squeezed-light quantum optics with surface-enhanced nanoscale spectroscopy and imaging.

Atomic & molecular structure↗
DOE OSTI2021

Attosecond Intramolecular Scattering and Vibronic Delays

We study the temporal and vibrational signature of the universal nuclear recoil associated with the electron emission and intramolecular scattering that accompanies the photoelectric effect. We illustrate these phenomena in the photoionization of the CO molecule from the C-1s orbital using an analytical model that reproduces the entangled character of the nuclear and electronic motion in this process. We show that the photoelectron emission delay can be decomposed into its localization and resonant-confinement components. Photoionization by a broadband x-ray pulse results in a coherent vibrational ionic state delayed compared to the classical sudden-photoemission limit.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Lithium-like O 5+ Emission near 19 Å

Using a high-resolution grating spectrometer on the Livermore EBIT-I electron beam ion trap, we have measured three n = 3,4 → n = 1 K-shell emission lines in lithiumlike O 5+ , which are situated near the O VIII Lyman-α lines at 19 Å. Two of the resulting wavelengths agree well with the wavelengths of these lines we reported earlier, but the wavelength of the third line does not. In contrast, our new wavelengths now fully agree with those from resonant photo-absorption experiments on the PETRA III synchrotron facility.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1994

ASCA observations of the coronal X-ray emission of Algol

We report a 1.7 day ASCA X-ray observation of the 2.87 day binary Algol (Beta Per), centered on the secondary eclipse. Spectra accumulated for different intensity states show a prominent He-like iron K line at 6.7 keV. A two-temperature variable abundance plasma model applied to the spectra yielded temperatures of approximately 8 and approximately 30 MK. The modeled coronal abundances of Fe, O, Mg, Si, S, Ar, and Ca were a factor of 2-3 below the solar photospheric value, and N less than 0.1. These model abundance anomalies are similar to those found from the ASCA spectra of other late-type stars and may indicate either true deviations from solar abundances or problems with the assumptions and atomic physics of the plasma models. The X-ray light curve shows a factor of 2 increase in flux over 13 hr beginning in the middle of the secondary eclipse, with a shallow eclipse centered on phase 0.45. The orbital light curve is similar to that observed by ROSAT 1 year earlier. The rise in flux is caused by an increase in the emission measure of the higher temperature component. The intensity variation is not associated with any major change in the abundances or temperature of the two components.

Antunes, A.↗
DOE OSTI2026

A New Window into the Baryon Cycle at Cosmic Noon with Line Intensity Mapping: Forecasts for auto- and cross-correlations in [CII]-158$μ$m, HI 21 cm, CO$_{J+1\rightarrow J}$, and H$α$ galaxies

Across the peak of cosmic star formation at $z\sim1-2$, inflow, processing, and feedback drive rapid changes in the spatial distribution and chemical composition of baryons in galaxies and surrounding reservoirs; this baryon cycle can be tomographically mapped by line intensity mapping (LIM) of atomic hydrogen, ionized carbon, and carbon monoxide. We present a simulation-based forecasting framework for detecting auto- and cross-power spectra between spectroscopic surveys of four such tracers at $z\sim0.5-1.7$ mapping the same deep field - TIM, EoRSpec/FYST, MeerKAT, & Euclid. We forward-model 3-D distributions for these tracers from magnetohydrodynamic simulations, directly capturing the two-halo, one-halo, and shot statistics without relying on analytical decompositions. We further detail a signal-to-noise formalism, tailored to LIM surveys with highly anisotropic geometries and Fourier-space coverage. We demonstrate that galaxy cross-correlations will be the dominant discovery channel for current-generation surveys. These instruments will detect the auto-spectra for CO and HI 21 cm and the CO $\times$ 21 cm cross-spectrum at modest S/N $\sim 1-10$, while placing upper limits on the [CII]-158$μ$m signals. [CII], CO, and HI LIM will be $\sim3-30\times$ ($0.5-1.5$ dex) more sensitive to cross-correlation with the Euclid survey, however, than their respective auto-correlations, constraining all three models of line emission at high significance (S/N $\sim 10-40$) within this decade. Finally, we formulate a staged instrumental trajectory with planned or reasonable improvements, including the as-proposed SKA-Mid. We forecast advancing the per-$k$-mode sensitivities of each auto-, galaxy-line, and line-line spectrum by several orders of magnitude, enabling new percent- and sub-percent level constraints on cosmology and the redshift evolution of star formation and the baryon cycle.

Agrawal, Shubh [Pennsylvania U., Dept. Math.]↗
DOE OSTI2025

Lattice-Renormalized Tunneling Models for Superconducting Qubit Materials

We present a lattice-renormalized formalism for configurational tunneling two-level systems (TLS) that overcomes limitations of minimum-energy-path and light-particle models. Derived from the nuclear Hamiltonian, our formulation introduces composite phonon coordinates to capture lattice distortions between degenerate potential wells. This approach resolves deficiencies in prior models and enables accurate computation of tunnel splittings and excitation spectra for hydrogen-based TLS in bcc Nb. Our results bound experimental tunnel splittings and reveal strong anharmonic couplings between tunneling atoms and lattice phonons, establishing a direct link between TLS dynamics and phonon-mediated strain interactions. The formalism further generalizes to multi-level systems (MLS), providing insight into defect-induced decoherence in superconducting qubits and guiding strategies for materials design to suppress TLS-related loss.

Pritchard, P. G. [Northwestern U.]↗
NASA NTRS1990

The oxygen emission lines in Wolf-Rayet spectra

The statistical equilibrium of oxygen in the line-emitting regions of WR stars is studied using the one-representative point theory of Castor and van Blerkom (1970) for a wider range of the radiation temperature, electron temperature, and electron density. Radiative processes, collisional processes, and electronic recombination are studied for a 59-level model atom. The level populations depart by large factors from those expected for LTE at the electron temperature and electron density. When the parameters have the values found previously by Bhatia and Underhill to be representative for WR stars, the oxygen atoms are strongly concentrated in the lower levels of O(2+), O(3+), and O(4+). The predicted relative energies in typical lines of O III, O IV, and O V for a solar abundance ratio of O to H are compatible with what is observed in WC and WN spectra.

Bhatia, A. K.↗
NASA NTRS1994

The resonance lines of MG2 as diagnostics of the upper solar chromosphere

The resonance lines of singly ionized magnesium, the MgII h&k lines at about 280 nm, are two of the small number of lines in the solar spectrum that are optically thick in the chromospheric part of the solar atmosphere. Potentially these lines contain information on the initial temperature rise that occurs at the top of the photosphere. Unfortunately, few good observations of the lines exist due to their wavelength near 280 nm the ultraviolet. However, a fair number of observations (on the order of 200) are available from the data base of the UltraViolet Polarimeter and Spectrometer (UVSP) instrument that flew on board of NASA's Solar Maximum Mission (SMM) satellite. In addition, this data base contains a number of spectra that include the Mg I resonance line at (lambda)285.2nm, just longward of the h&k lines. The neutral magnesium line is not as strong as its ionic counterparts and samples slightly lower parts of the atmosphere. Its width is a sensitive diagnostic of the ionization balance between neutral and singly ionized magnesium, which determines the opacity scale (and formation height) of other diagnostically important MgI lines like the 457.1 nm intercombination line, the magnesium b lines and the infrared MgI emission lines near 12 microns. Analysis of the observed line profiles shows that it is necessary to include the effects of partial frequency redistribution (PRD) in the formation of the line as in the case of the h&k lines. This implies that the core of the line is very sensitive to the way scattering is treated in the modeling of the line, and in turn this allows us to separate the uncertain effects in the atomic data (viz. the Van der Waals broadening) from the uncertainties in the underlying atmospheric model. The main objective of this research was to compare observed spectra of the magnesium resonance lines against theoretical line profiles calculated from recent models of the solar atmosphere by Fontenla et al., hereafter called FAL. These models extend earlier solar models by Avrett et al. and provide yet a better match between observed and calculated spectra, in particular of the hydrogen Lyman line, by including the effects of ambipolar diffusion of hydrogen and helium in the mass and energy transport equations for the chromosphere-corona transition region. Although the transition region models can be built self-consistently (without additional observational input) once the proper boundary conditions are given at the top of the chromosphere, there are uncertainties in the models precisely because these boundary conditions are not well known. With the analysis of UVSP magnesium observations we strive to constrain these uncertainties.

Avrett, Eugene H.↗
NASA NTRS1965

Composition of solar cosmic rays.

Solar cosmic ray particle composition, charge and energy spectra of nuclear components and isotopic composition of H and He

HELIUM ATOM↗
DOE OSTI2025

Machine learning guided search for energetically favorable metal borocarbide ternary compounds

In this work, we employ machine-learning (ML) combined with first principles calculations to efficiently search for the energetically favorable metal borocarbide (M-B-C) ternary compounds with M being the group 1–3 metal elements. Using a crystal graph convolutional neural network (CGCNN) ML approach followed by first-principles calculations, we predicted 47 energetically favorable stable and metastable ternary Na-B-C, Ca-B-C, and La-B-C ternary compounds with their decomposition energy (E d ) below or within 100 meV/atom from the currently known convex hulls. Phonon spectra and electronic structures of the 14 energetically favorable stable structures are also investigated by first-principles calculations. By substituting the metal atoms in the 29 energetically favorable non-equivalent template structures of Na (Ca, La)-B-C with other group 1–3 elements in the periodic table, we further obtain 22 stable structures and 52 metastable structures (E d ≤100 meV/atom with respect to the known convex hulls) for Li-B-C, K-B-C, Rb-B-C, Mg-B-C, Sr-B-C, Ba-B-C, Sc-B-C and Y-B-C ternary compounds. New convex hulls including our newly predicted stable ternary structures and the known stable structures are constructed for the M-B-C systems. The results obtained by our ML guided first-principles calculations enrich our knowledge in the structure and energy landscape of metal borocarbide ternary compounds and provide useful guidance for further experimental synthesis and discovery.

36 MATERIALS SCIENCE↗