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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Imaging conductive nano-domains induced by Gd intercalation in epitaxial bilayer graphene

We report nano-infrared (IR) imaging and spectroscopy of epitaxial bilayer graphene (BLG) on silicon carbide (SiC) partially intercalated with gadolinium (Gd). Gd intercalation produces a high density of nanoscale conducting domains that exhibit pronounced IR enhancement at frequencies above the SiC phonon resonance and pronounced amplitude suppression at the resonance. Both effects originate from the increased local optical conductivity induced by Gd. Quantitative modeling of the nano-IR spectra shows that the conductivity of intercalated regions is enhanced by more than a factor of two relative to pristine BLG. This enhancement is attributed to the electronic decoupling of the graphene layers combined with substantial charge transfer from the intercalated atoms. These results demonstrate that controlled metal intercalation enables spatially resolved tuning of the electronic and optical responses of wafer-scale graphene, providing a versatile platform for graphene-based optoelectronic and nanophotonic applications.

Fralaide, Michael [Ames Laboratory, and Iowa State↗
NASA NTRS1974

Stellar spectral synthesis in the ultraviolet

A computer program for spectral synthesis has been developed, based on a list of data for atomic lines described by Kurucz, Peytremann, and Avrett (1973). To demonstrate the usefulness of this program, we present a sample calculation of the region around the C IV resonance doublet at 155 nm, which is a feature in rocket and satellite spectra of B stars. The calculation indicates that the observed feature is a blend of many lines in addition to C IV, so that detailed calculations are necessary for the correct interpretation of the observational data.

Kurucz, R. L.↗
NASA NTRS1976

Differences in the production of noncharacteristic radiation in gaseous and solid targets

Bell et al. (1975) found that the observed yield of noncharacteristic radiation (NCR) for a beam of S atoms hitting Al and Ne targets is of approximately equal magnitude for gaseous and solid targets under similar collision conditions. They concluded that NCR is produced predominantly in single collisions for 55-MeV S atoms on an Al target. This conclusion is tested in a similar collision system by comparing the NCR yields obtained with a 40-MeV Si(6+) ion beam on SiH4 (gaseous target) and on Al (solid target). Corrected X-ray spectra recorded in both cases clearly indicate a difference in the NCR yield for gaseous and solid targets. The results suggest that double collisions dominate the NCR production and that a single-collision production contribution of 15% to 20% is an upper limit for the projectile-target system used.

Laubert, R.↗
NASA NTRS1988

OH(A-X) fluorescence from photodissociative excitation of HO2 at 157.5 nm

The OH(A-X) fluorescence from photodissociative excitation of HO2 by F2 laser photons (157.5 nm) was observed and compared with the OH fluorescence spectra of H2O2 and the O2+CH3OH mixture. The rotational population distributions of OH(A) were obtained from the fluorescence spectra. The most populated levels are J = 4 for photodissociative excitation of HO2, J = 20 for H2O2, and J = 21 for the O2+CH3OH mixture. The fluorescence from the gas mixture is attributed to the O + H recombination for which the atoms are produced from photodissociation of parent molecules.

Suto, M.↗
NASA NTRS1992

Electron density diagnostics for gaseous nebulae involving the O 4 intercombination lines near 1400 A

Theoretical O IV electron density sensitive emission line ratios, determined using electron impact excitation rates calculated with the R-matrix code, are presented for R(sub 1) = I(1407.4 A)/I(1401.2 A), R(sub 2) = I(1404.8 A)/I(1401.2A), R(sub 3) = I(1399.8 A)/(1401.2 A), and R(sub 4) = I(1397.2 A)/I(1401.2 A). The observed values of R(sub 1)-R(sub 4), measured from high resolution spectra obtained with the International Ultraviolet Explorer (IUE) satellite, lead to electron densities that are compatible, and which are also in good agreement with those deduced from line ratios in other species. This provides observational support for the accuracy of the atomic data adopted in the present calculations.

Keenan, F. P.↗
DOE OSTI2021

Determining the Structure-Property Relationships of Quasi-Two-Dimensional Semiconductor Nanoplatelets.

We report a theoretical study of CdSe nanoplatelets aimed at identifying the main factors determining their photophysical properties. Using atomic configurations optimized with density functional theory calculations, we computed quasiparticle and exciton binding energies of nanoplatelets with two to seven monolayers. We employed many body perturbation theory at the GW level and solved the Bethe-Salpeter equation to obtain absorption spectra and excitonic properties. Our results, which agree well with recent experiments, were then used to design a model that allows us to disentangle the effects of quantum confinement, strain induced by passivating ligands, and dielectric environment on the electronic properties of nanoplatelets. We found that, for the model to accurately reproduce our first principle results, it is critical to account for surface stress and consider a finite potential barrier and energy-dependent effective masses when describing quantum confinement. Our findings call into question previous assumptions on the validity of an infinite barrier to describe carrier confinement in nanoplatelets, suggesting that it may be possible to optimize interfacial charge transfer and extraction by appropriately choosing passivating ligands. The model developed here is generalizable to core-shell platelets and enables the description of system sizes not yet directly treatable by first-principles calculations.

Greenwood, Arin R.↗
DOE OSTI2024

Spin Coupling Effect on Geometry-Dependent X-Ray Absorption of Diradicals

Here, we theoretically investigate the influence of diradical electron spin coupling on the time-resolved X-ray absorption spectra of the photochemical ring opening of furanone. We predict geometry-dependent carbon K-edge signals involving transitions from core orbitals to both singly and unoccupied molecular orbitals. The most obvious features of the ring opening come from the carbon atom directly involved in the bond breaking through its transition to both the newly formed singly occupied and the available lowest unoccupied molecular orbitals (SOMO and LUMO, respectively). In addition to this primary feature, the singlet spin coupling of four unpaired electrons that arises in the core-to-LUMO states creates additional geometry dependence in some spectral features with both oscillator strengths and relative excitation energies varying observably as a function of the ring opening. We attribute this behavior to a spin-occupancy-induced selection rule, which occurs when singlet spin coupling is enforced in the diradical state. Notably, one of these geometry-sensitive core-to-LUMO transitions excites core electrons from a backbone carbon not involved in the bond breaking, providing a novel nonlocal X-ray probe of chemical dynamics arising from electron spin coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Autoionizing polaritons with the Jaynes-Cummings model

Intense laser pulses have the capability to couple resonances in the continuum, leading to the formation of a split pair of autoionizing polaritons. These polaritons can exhibit extended lifetimes due to interference between radiative and Auger decay channels. In this work we show how an extension of the Jaynes-Cummings model to autoionizing states quantitatively reproduces the observed phenomenology. Furthermore, this extended model allows us to study how the dressing laser parameters can be tuned to control the ionization rate of the polariton multiplet.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Deep neural network for the dielectric response of insulators

In this work, we introduce a deep neural network to model in a symmetry preserving way the environmental dependence of the centers of the electronic charge. The model learns from ab initio density functional theory, wherein the electronic centers are uniquely assigned by the maximally localized Wannier functions. When combined with the deep potential model of the atomic potential energy surface, the scheme predicts the dielectric response of insulators for trajectories inaccessible to direct ab initio simulation. The scheme is nonperturbative and can capture the response of a mutating chemical environment. We demonstrate the approach by calculating the infrared spectra of liquid water at standard conditions, and of ice under extreme pressure, when it transforms from a molecular to an ionic crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Rapid Gamma Simulations of TRISO Fuel Elements

As energy demand rises, nuclear energy, particularly from reactors that use tristructural isotropic (TRISO) fuels, has gained attention due to the fuel’s enhanced resistance to radiation damage and high temperatures. This report investigates the modeling capabilities of the Gamma Detector Response and Analysis Software (GADRAS) for TRISO fuels, focusing on the gamma signatures of TRISO particles, which have not been extensively explored. Using the Monte Carlo N-Particle (MCNP) code as a benchmark, we developed both homogeneous and heterogeneous models of TRISO pebbles to analyze gamma spectra. Our findings reveal that the homogeneous and heterogeneous models produced different gamma signatures. Additionally, the GADRAS heterogeneous model significantly reduces computation times compared to MCNP, enabling effective modeling of gamma signatures for safeguards applications. This advancement is essential for the International Atomic Energy Agency (IAEA) in detecting anomalies and potential smuggling attempts in TRISO reactor fuel elements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Towards Elucidating Structure–Spectra Relationships in Rhamnogalacturonan II: Computational Protocols for Accurate 13C and 1H Shifts for Apiose and Its Borate Esters

Apiose is a naturally occurring, uncommon branched-chain pentose found in plant cell walls as part of the complex polysaccharide Rhamnogalacturonan II (RG-II). The structural elucidation of the three-dimensional structure of RG-II by nuclear magnetic resonance (NMR) spectroscopy is significantly complicated by the ability of apiose to cross-link via borate ester linkages to form RG-II dimers. Here, we developed a computational approach to gain insight into the structure–spectra relationships of apio–borate complexes in an effort to complement experimental assignments of NMR signals in RG-II. Our protocol involved structure optimizations using density functional theory (DFT) followed by isotropic magnetic shielding constant calculations using the gauge-invariant atomic orbital (GIAO) approach to predict chemical shifts. We evaluated the accuracy of 23 different functional–basis set (FBS) combinations with and without implicit solvation for predicting the experimental 1 H and 13 C shifts of a methyl apioside and its three borate derivatives. The computed NMR predictions were evaluated on the basis of the overall shift accuracy, relative shift ordering, and the ability to distinguish between dimers and monomers. We demonstrate that the consideration of implicit solvation during geometry optimizations in addition to the magnetic shielding constant calculations greatly increases the accuracy of NMR chemical shift predictions and can correctly reproduce the ordering of the 13 C shifts and yield predictions that are, on average, within 1.50 ppm for 13 C and 0.12 ppm for 1 H shifts for apio–borate compounds.

BASIC BIOLOGICAL SCIENCES,BIOMASS FUELS↗
NASA NTRS1981

High-resolution observation of the Venus dayglow spectrum 1250-1430 angstroms

The spectrum of the dayglow of Venus between 1250 and 1430 A was measured in high resolution with the International Ultraviolet Explorer. Seven exposures which were made with the short wavelength camera in the high dispersion mode using the large aperture were combined to give a total exposure time of 309 min. The atomic oxygen lines at 1302.2, 1304.9, 1306.0, and 1355.6 A are present. In addition, the (14,3) and (14,4) bands of the carbon monoxide fourth positive system at 1317 and 1354 A respectively are identified. These bands are compared with synthetic spectra, showing the excitation mechanism to be fluorescent scattering of solar Lyman alpha radiation.

Lane, A. L.↗
NASA NTRS1986

Microwave spectrum and structure of bicyclo /1.1.1/ pentanone and comparison with several theoretical structures

The microwave spectra of five isotopic species of bicyclo (1.1.1) pentanone have been investigated. The rotational constants along with various centrifugal distortion constants for each species have been determined. From the rotational constants, a complete r(s) structure has been determined for the heavy atoms. Analysis of Stark effect measurements has shown the dipole moment to be along the a principal inertial axis with a magnitude of 3.164 (5) D. These results are compared with those obtained by four current theoretical methods: molecular mechanics (MM2), MNDO, and Hartree-Fock ab initio theory with STO-3G and 3-21G basis sets.

Mcrae, Glenn A.↗
NASA NTRS1988

Chemistry of chlorinated species in the Antarctic stratosphere

The chemistry of Cl sub 2 O sub 2, the chlorine monoxide dimer, has been further investigated in order to better asses its potential role in catalytic ozone destruction cycles. The dimer has been generated in a flow system, in the 200 to 250 K temperature range, by using ozone and chlorine atoms as ClO precursors. The Cl-atoms are produced by a microwave discharge of either Cl sub 2, or of F sub 2 with subsequent addition of HCl. With this later scheme the dimer can be generated in the absence of Cl sub 2. The Fourier transform infrared spectra of the products clearly indicates the presence of two isomers, in agreement with earlier results (J. Phys. Shen., 91, 433, 1987). None of the observed IR bands can be attributed to a ClO-OClO adduct, since they all appear in the absence of any detectable amount of OCl. It is likely that the particles in the polar stratospheric clouds will have a relatively dilute nitric acid outer layer, even if the core is the nitric acid monohydrate, since the particles are in equilibrium with the ambient water vapor, which is present at levels of a few parts per million.

Molina, Mario J.↗
NASA NTRS1994

Abundances, planetary nebulae, and stellar evolution

Among Henry Norris Russell's many achievements were his contributions to solar and stellar spectroscopy, in particular, to an analysis of the chemical composition of the solar atmosphere. The question of composition differences between stars was hotly debated; some distinguished astronomers argued that all stars had the solar composition. Some early challenges to this doctrine are described. Determinations of chemical compositions of gaseous nebulae were much more difficult. If we observe the lines of a given chemical element in one ionization stage in a stellar spectrum, we can deduce readily the abundance of that element. No such luxury is available for a planetary or diffuse gaseous nebula. We must measure lines of as many ionization stages as we can. Furthermore, a nebula is an extended object. Often detailed spectroscopy is at hand only for narrow pencil columns taken through the image. Different observers use a variety of apertures. Fortunately it is possible to calculate theoretical spectra for any arbitrary cross section taken through a symmetrical model, so UV, optical, and IR observations all can be compared properly with a prediction. The value of high-resolution spectra obtained with instruments such as the Hamilton Echelle Spectrograph at Lick Observatory is emphasized. Improved fluxes for weak but important transitions are found. Close blends of lines of different ions can be resolved, and checks can be made on predictions of atomic parameters such as Einstein A-values and collision strengths. High spectral resolution data have been obtained and reduced for 22 planetary nebulae of varying size, structure, stellar population membership, dustiness, level of excitation, evolutionary status, and chemical compositions. The promise seems justified that with such extensive, high quality data, additional insights on nebular genesis and late states of stellar evolution can be found. The present survey is confined to nebulae of high surface brightness, but among these are found some engaging objects such as NGC 7027, IC 4997, and NGC 6572.

Aller, Lawrence H.↗
NASA NTRS1995

N IV emission lines in the ultraviolet spectra of gaseous nebulae

Theoretical electron density sensitive emission-line ratios, determined using electron impact excitation rates calculated with the R-matrix code, are presented for R = I(2s(sup 2) (1)S-2s2p 3P(sub 2))/I(2s(sup 2) (1)S-2s2p 3P(sub 1) = 1(1483 A)/I(1486 A) in N IV. These are found to be up to an order of magnitude different from those deduced by previous authors, principally due to the inclusion of excitation rates for transitions among the 2s2p (3)p fine-structure levels. The observed values of R for several planetary nebulae, symbiotic stars and the Cygnus Loop supernova remnant, measured from spectra obtained with the International Ultraviolet Explorer (IUE) satellite and the Hopkins Ultraviolet Explorer (HUT), lead to electron densities which are in excellent agreement with those deduced from line ratios in other species. This provides observational support for the accuracy of the atomic data adopted in the present calculations.

Keenan, F. P.↗
NASA NTRS2019

Modeling Mg II During Solar Flares. II. Nonequilibrium Effects

To extract the information that the Mg II NUV spectra (observed by the Interface Region Imaging Spectrograph) carry about the chromosphere during solar flares, and to validate models of energy transport via model–data comparison, forward modeling is required. The assumption of statistical equilibrium (SE) is typically used to obtain the atomic level populations from snapshots of flare atmospheres, due to computational necessity. However, it is possible that relying on SE could lead to spurious results. We compare solving the atomic level populations via SE versus a non-equilibrium (NEQ) time-dependent approach. This was achieved using flare simulations from RADYN alongside the minority species version MS_RADYN from which the time-dependent Mg II atomic level populations and radiation transfer were computed in complete frequency redistribution. The impacts on the emergent profiles, light curves, line ratios, and formation heights are discussed. In summary we note that NEQ effects during flares are typically important only in the initial stages and for a short period following the cessation of the energy injection. An analysis of the timescales of ionization equilibrium reveals that for most of the duration of the flare, when the temperatures and densities are sufficiently enhanced, the relaxation timescales are short (τrelax < 0.1 s), so that the equilibrium solution is an adequate approximation. These effects vary with the size of the flare, however. In weaker flares, effects can be more pronounced. We recommend that NEQ effects be considered when possible but that SE is sufficient at most stages of the flare.

Kerr, Graham S.↗
DOE OSTI2026

Exploring Local Vibrational Structure in Protein-Bound Chlorophyll a: Isotope-Enrichment Experiments and Electrostatic Analysis

Local chlorophyll (Chl) vibrations play an essential role in biological photosynthesis by facilitating rapid energy transfer between pigments. In research studies, they also provide a useful spectroscopic probe of the local protein environment that surrounds each pigment. However, measuring the complete vibrational absorption spectrum of a protein-bound Chl molecule is much more difficult than, for example, Chl in neat solvent due to overlap with protein vibrations that typically drown out Chl vibrational features. Resonance Raman and fluorescence spectroscopies provide a way around this problem for Franck–Condon active vibrations, but these often rely on cryogenic measurement conditions and fail to capture vibrational signatures from, e.g., ester-group vibrations that lack coupling to a convenient electronic transition. In the present contribution, we use 13 C-enrichment of the protein backbone to shift protein background signals to lower frequency, providing a largely clean spectral window in which to study local Chl a C═O stretch modes. A room-temperature absorption spectrum for Chl a in the water-soluble chlorophyll protein (WSCP) of Lepidium virginicum is thus extracted as a difference between protein-plus-pigment and protein-only vibrational spectra. Excellent agreement in the molecular fingerprint region with the vibrational spectrum of Chl a in organic solvents confirms that the resulting spectrum represents the response of the protein-bound Chl a molecule. Furthermore, the ester group resonance is observed to shift in response to the S53P mutation that eliminates a 17 3 ester group hydrogen bond from the protein environment. Finally, we analyze these experimental results using MD-based electrostatic analysis, finding that electric-field mapping at the C atom of the ester group provides a satisfactory explanation for the observed frequency shifts between organic solvent and protein environment. MD analysis further suggests that a red-shifted ester peak observed experimentally for the S53P mutant results from solvation of the 17 3 Chl ester group due increase water penetration into the Chl-binding pocket relative to wild-type WSCP. Here, we anticipate that these results will prove useful both for benchmarking future simulation work and as a reference for interpreting Chl vibrational spectra as a probe of pigment–protein interactions.

14 SOLAR ENERGY↗