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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

We present a study of the electronic structure of the [UO{sub 2}]{sup +}, [UO{sub 2}]{sup 2} {sup +}, [UO{sub 2}]{sup 3} {sup +}, NUO, [NUO]{sup +}, [NUO]{sup 2} {sup +}, [NUN]{sup −}, NUN, and [NUN]{sup +} molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin–orbit coupling and Gaunt interactions are compared to results obtained with the Dirac–Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

Towards a better comprehension of plasma formation and heating in high performances electron cyclotron resonance ion sources (invited)

Further improvements of electron cyclotron resonance ion sources (ECRIS) output currents and average charge state require a deep understanding of electron and ion dynamics in the plasma. This paper will discuss the most recent advances about modeling of non-classical evidences like the sensitivity of electron energy distribution function to the magnetic field detuning, the influence of plasma turbulences on electron heating and ion confinement, the coupling between electron and ion dynamics. All these issues have in common the non-homogeneous distribution of the plasma inside the source: the abrupt density drop at the resonance layer regulates the heating regimes (from collective to turbulent), the beam formation mechanism and emittance. Possible means to boost the performances of future ECRIS will be proposed. In particular, the use of Bernstein waves, in preliminary experiments performed at Laboratori Nazionali del Sud (LNS) on MDIS (microwave discharge ion sources)-type sources, has permitted to sustain largely overdense plasmas enhancing the warm electron temperature, which will make possible in principle the construction of sources for high intensity multicharged ions beams with simplified magnetic structures.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Global model analysis of negative ion generation in low-pressure inductively coupled hydrogen plasmas with bi-Maxwellian electron energy distributions

A global model was developed to investigate the densities of negative ions and the other species in a low-pressure inductively coupled hydrogen plasma with a bi-Maxwellian electron energy distribution. Compared to a Maxwellian plasma, bi-Maxwellian plasmas have higher populations of low-energy electrons and highly vibrationally excited hydrogen molecules that are generated efficiently by high-energy electrons. This leads to a higher reaction rate of the dissociative electron attachment responsible for negative ion production. The model indicated that the bi-Maxwellian electron energy distribution at low pressures is favorable for the creation of negative ions. In addition, the electron temperature, electron density, and negative ion density calculated using the model were compared with the experimental data. In the low-pressure regime, the model results of the bi-Maxwellian electron energy distributions agreed well quantitatively with the experimental measurements, unlike those of the assumed Maxwellian electron energy distributions that had discrepancies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Monte Carlo calculations for reference dosimetry of electron beams with the PTW Roos and NE2571 ion chambers

Purpose: To investigate recommendations for reference dosimetry of electron beams and gradient effects for the NE2571 chamber and to provide beam quality conversion factors using Monte Carlo simulations of the PTW Roos and NE2571 ion chambers. Methods: The EGSnrc code system is used to calculate the absorbed dose-to-water and the dose to the gas in fully modeled ion chambers as a function of depth in water. Electron beams are modeled using realistic accelerator simulations as well as beams modeled as collimated point sources from realistic electron beam spectra or monoenergetic electrons. Beam quality conversion factors are calculated with ratios of the doses to water and to the air in the ion chamber in electron beams and a cobalt-60 reference field. The overall ion chamber correction factor is studied using calculations of water-to-air stopping power ratios. Results: The use of an effective point of measurement shift of 1.55 mm from the front face of the PTW Roos chamber, which places the point of measurement inside the chamber cavity, minimizes the difference betweenR{sub 50}, the beam quality specifier, calculated from chamber simulations compared to that obtained using depth-dose calculations in water. A similar shift minimizes the variation of the overall ion chamber correction factor with depth to the practical range and reduces the root-mean-square deviation of a fit to calculated beam quality conversion factors at the reference depth as a function of R{sub 50}. Similarly, an upstream shift of 0.34 r{sub cav} allows a more accurate determination of R{sub 50} from NE2571 chamber calculations and reduces the variation of the overall ion chamber correction factor with depth. The determination of the gradient correction using a shift of 0.22 r{sub cav} optimizes the root-mean-square deviation of a fit to calculated beam quality conversion factors if all beams investigated are considered. However, if only clinical beams are considered, a good fit to results for beam quality conversion factors is obtained without explicitly correcting for gradient effects. The inadequacy of R{sub 50} to uniquely specify beam quality for the accurate selection of k{sub Q} factors is discussed. Systematic uncertainties in beam quality conversion factors are analyzed for the NE2571 chamber and amount to between 0.4% and 1.2% depending on assumptions used. Conclusions: The calculated beam quality conversion factors for the PTW Roos chamber obtained here are in good agreement with literature data. These results characterize the use of an NE2571 ion chamber for reference dosimetry of electron beams even in low-energy beams.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1988

Particle acceleration in impulsive solar flares

A model for second-step electron acceleration in impulsive solar flares is presented. The theory of stochastic particle acceleration is extended to include Coulomb energy losses which become important at low coronal heights. This inclusion successfully explains the observed steepening of interplanetary electron spectra below about 3 MeV following impulsive solar flares taking place at low coronal heights. It also explains the observed spectral differences of relativistic electrons in long-duration and impulsive flares.

Steinacker, J.↗
DOE OSTI2010

Evidence for an Ultrafast Breakdown of the BeO Band Structure Due to Swift Argon and Xenon Ions

Auger-electron spectra associated with Be atoms in the pure metal lattice and in the stoichiometric oxide have been investigated for different incident charged particles. For fast incident electrons, for Ar{sup 7+} and Ar{sup 15+} ions as well as Xe{sup 15+} and Xe{sup 31+} ions at velocities of 6% to 10% the speed of light, there are strong differences in the corresponding spectral distributions of Be-K Auger lines. These differences are related to changes in the local electronic band structure of BeO on a femtosecond time scale after the passage of highly charged heavy ions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling

This project focussed on two aspects of computational modeling with a view toward application for photovoltaic design: (i) increased reliability of exchange-correlation functionals in time-dependent density functional theory (TDDFT) (a method of choice of the calculation of electronic spectra and dynamics), especially for time-resolved non-perturbative dynamics, and (ii) the development of a practical but rigorously-based method for coupling electronic and nuclear motion via the exact-factorization (EF) approach (a relatively new framework for developing approximations).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1974

Relativistic electron events in interplanetary space

Review of relativistic electron events observed in interplanetary space. The different types of event are identified and illustrated. The relationships between solar X-ray and radio emissions and relativistic electrons are examined, and the relevance of the observations to solar flare acceleration models is discussed. A statistical analysis of electron spectra, the electron/proton ratio and propagation from the flare site to the earth is presented. A model is outlined which can account for the release of electrons from the sun in a manner consistent with observations of energetic solar particles and electromagnetic solar radiation.

Simnett, G. M.↗
DOE OSTI2010

The role of hot electron refluxing in laser-generated K-alpha sources

A study of the contribution of refluxing electrons in the production of K-alpha radiation from high-intensity laser irradiated thin targets has been performed. Thin copper foils both freestanding, and backed by a thick substrate were irradiated with laser pulses of energies around 100 J at intensities ranging from below 10{sup 17} to above 10{sup 19} W/cm{sup 2}. At high laser intensities we find a strong reduction in the K-alpha yield from targets backed by the substrate. The observed yield reduction is in good agreement with a simple model using hot electron spectra from particle-in-cell simulations or directly inferred from the measured bremsstrahlung emission and can therefore be interpreted as due to the suppression of hot electron refluxing. The study shows that refluxing electrons play a dominant role in high-intensity laser driven K- alpha generation and have to be taken into account in designing targets for laser driven high-flux K-alpha sources.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Gold/silver core-shell 20 nm nanoparticles extracted from citrate solution examined by XPS

Silver nanoparticles of many types are widely used in consumer and medical products. The surface chemistry of particles and the coatings that form during synthesis or use in many types of media can significantly impact the behaviors of particles including dissolution, transformation and biological or environmental impact. Consequently it is useful to be able to extract information about the thickness of surface coatings and other attributes of nanoparticles produced in a variety of ways. It has been demonstrated that X-ray Photoelectron Spectroscopy (XPS) can be reliably used to determine the thickness of organic and other nanoparticles coatings and shells. However, care is required to produce reliable and consistent information. Here we report the XPS spectra from gold/silver core-shell nanoparticles of nominal size 20 nm removed from a citrate saturated solution after one and two washing cycles. The Simulation of Electron Spectra for Surface Analysis (SESSA) program had been used to model peak amplitudes to obtain information on citrate coatings that remain after washing and demonstrate the presence of the gold core. This data is provided so that others can compare use of SESSA or other modeling approaches to quantify the nature of coatings to those already published and to explore the impacts particle non-uniformities on XPS signals from core-shell nanoparticles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1988

Plasma electrons as tracers of distant magnetotail structure - ISEE-3

This paper compares the electron spectra and phase space densities measured concurrently by ISEE-3 at 200 R(E), with those measured by DMSP at low altitudes. The field-aligned lobe electron phase space densities above 200 eV at ISEE were found to agree well with the DMSP-measured polar rain phase space densities near the polar cap; the spectral slopes above 200 eV were also similar. Below 100-200 eV, a thermal electron population was measured by ISEE in the distant tail, which arose from local entry of plasma through the distant magnetopause, which is not present at DMSP altitudes. These data show that the suprathermal tail lobe electrons are essentially a test particle population which can move freely along field lines to form polar rain; in contrast, the thermal electrons are bound to the tailward-flowing lobe ion population far down the tail and, thus, cannot reach the polar cap regions.

Baker, D. N.↗
DOE OSTI2018

Charge-Transfer-to-Solvent Spectrum of Thiocyanate at the Air/Water Interface Measured by Broadband Deep Ultraviolet Electronic Sum Frequency Generation Spectroscopy

Measurement of interfacial electronic spectra is a powerful tool for characterizing the properties of ions in physical, biological, environmental, and industrial systems. Here, we describe measurement of the complete charge-transfer-to-solvent (CTTS) spectrum of thiocyanate at the air/water interface using our recently developed femtosecond broadband deep ultraviolet electronic sum frequency generation technique. Here, we find that the lower energy CTTS band characterized in bulk thiocyanate spectra is not observed in the |χ (2) | 2 -power spectrum of the air/water interface, likely reflecting the different solvation environments, altering of the charge distribution of the ion, and possible ion-ion effects, and that sodium and potassium salts yield identical spectra. Additional experiments and comparison with theoretical calculations are necessary to extract the interesting chemical details responsible for these salient spectral differences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Nighttime observations of 0.2- to 26-keV electrons in the South Atlantic anomaly made by Atmosphere Explorer C

Atmosphere Explorer C satellite observations have determined that the flux of low energy ions in the South Atlantic Anomaly is much smaller than that of electrons, allowing the satellite's low-energy ion detector to monitor the high-energy background and correct the low-energy electron detector accordingly. It is shown that the electron spectra can be represented by a power law in the range 0.2-26.0 keV, with the spectral index close to -1.0, and that the mean energy flux carried by electrons in the middle of the anomaly is about 0.003 erg/sq cm/sec and may reach 5 times this value. Maps of the downward energy flux are included.

Gledhill, J. A.↗
NASA NTRS1994

Hopkins Ultraviolet Telescope determination of the Io torus electron temperature

Sulfur ion emissions from the Io plasma torus observed by the Hopkins Ultraviolet Telescope (HUT) in 1990 December have been analyzed to determine the effective temperature of the exciting electrons. Spectra were obtained with a long slit that extended from 3.1 to 8.7 Jupiter radii R(sub J) on both dawn and dusk torus ansae. The average temperature of electrons exciting S(2+) emissions from the dawn ansa is (4800 +/- 2400) K lower than on the dusk ansa, a dawn-dusk asymmetry comparable in both sign and magnitude to that measured by the Voyager Ultraviolet Spectrograph (UVS) experiment. Emissions from S(2+) ions are generated in a source region with electron temperatures in the range 32,000-56,000 K; S(3+) ion emissions are excited by electrons that average 20,000-40,000 K hotter. This distinct difference suggests that the S(3+) emission source region is spatially separate from the S(2+) source region. Estimated relative aperture filling factors suggest that the S(3+) emissions originate from a region more extended out of the centrifugal plane than the S(2+) emissions.

Hall, D. T.↗
DOE OSTI2010

THE NON-THERMAL INTRACLUSTER MEDIUM

WMAP's detection of the Sunyaev-Zel'dovich effect at a much reduced level among several large samples of rich clusters is interpreted in terms of conventional physics. It has been suggested that the central soft X-ray and EUV excess found in some clusters cannot be of thermal origin, due to problems with rapid gas cooling and the persistent non-detection of the O VII line, but may arise from inverse Compton scattering between intracluster relativistic electrons and the cosmic microwave background (CMB). In fact, recent XMM-Newton observations of the soft X-rays from Coma and Abell 3112 are equally well fitted by a power law or a thermal virialized gas. Therefore, the missing Sunyaev-Zel'dovich flux could partly be due to an overestimate of the central density of virialized electrons which scatter the CMB. Synchrotron radiation in an intracluster magnetic field of strength of a few {mu}G is responsible for significant additional electron energy loss. Equipartition between relativistic particle and magnetic field energy densities is a realistic possibility. GHz radiation data from a Coma cluster halo yields information on the high-energy steepening of the cluster relativistic electron spectrum. Cluster microwave emission in the WMAP passbands by higher energy cosmic-ray electrons and gamma-ray emission from an accompanying cosmic-ray proton flux are also considered. The energetic electrons could originate from active galactic nucleus jet injection, then distributed cluster wide by Alfven wave sweeping, with accompanying in situ Fermi acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates

We address the effects of using Cartesian or internal coordinates in the adiabatic Franck-Condon (AFC) and vertical Franck-Condon (VFC) approaches to electronic spectra. The adopted VFC approach is a simplified variant of the original approach [A. Hazra, H. H. Chang, and M. Nooijen, J. Chem. Phys. 151, 2125 (2004)], as we omit any contribution from normal modes with imaginary frequency. For our test molecules ranging from ethylene to flavin compounds, VFC offers several advantages over AFC, especially by preserving the properties of the FC region and by avoiding complications arising from the crossing of excited-state potential surfaces or from the failure of the harmonic approximation. The spectral quality for our target molecules is insensitive to the chosen approach. We also explore the effects of Duschinsky rotation and relate the need for internal coordinates to the absence of symmetry elements. When using Duschinsky rotation and treating larger systems without planar symmetry, internal coordinates are found to outperform Cartesian coordinates in the AFC spectral calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗