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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Inner-shell photoionization and core-hole decay of Xe and XeF{sub 2}

Photoionization cross sections and partial ion yields of Xe and XeF{sub 2} from Xe 3d{sub 5/2}, Xe 3d{sub 3/2}, and F 1s subshells in the 660–740 eV range are compared to explore effects of the F ligands. The Xe 3d-ϵf continuum shape resonances dominate the photoionization cross sections of both the atom and molecule, but prominent resonances appear in the XeF{sub 2} cross section due to nominal excitation of Xe 3d and F 1s electrons to the lowest unoccupied molecular orbital (LUMO), a delocalized anti-bonding MO. Comparisons of the ion products from the atom and molecule following Xe 3d photoionization show that the charge-state distribution of Xe ions is shifted to lower charge states in the molecule along with production of energetic F{sup +} and F{sup 2+} ions. This suggests that, in decay of a Xe 3d core hole, charge is redistributed to the F ligands and the system dissociates due to Coulomb repulsion. The ion products from excitation of the F 1s-LUMO resonance are different and show strong increases in the yields of Xe{sup +} and F{sup +} ions. The subshell ionization thresholds, the LUMO resonance energies, and their oscillator strengths are calculated by relativistic coupled-cluster methods and agree well with measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

In the past few decades, prediction of macromolecular structures beyond the native conformation has been aided by the development of molecular dynamics (MD) protocols aimed at exploration of the energetic landscape of proteins. Yet, the computed structures do not always agree with experimental observables, calling for further development of the MD strategies to bring the computations and experiments closer together. Here, we report a scalable, efficient MD simulation approach that incorporates an x-ray solution scattering signal as a driving force for the conformational search of stable structural configurations outside of the native basin. We further demonstrate the importance of inclusion of the hydration layer effect for a precise description of the processes involving large changes in the solvent exposed area, such as unfolding. Utilization of the graphics processing unit allows for an efficient all-atom calculation of scattering patterns on-the-fly, even for large biomolecules, resulting in a speed-up of the calculation of the associated driving force. The utility of the methodology is demonstrated on two model protein systems, the structural transition of lysine-, arginine-, ornithine-binding protein and the folding of deca-alanine. We discuss how the present approach will aid in the interpretation of dynamical scattering experiments on protein folding and association.

Hsu, Darren J.↗
DOE OSTI2011

HELIUM SHELL DETONATIONS ON LOW-MASS WHITE DWARFS AS A POSSIBLE EXPLANATION FOR SN 2005E

Recently, several Type Ib supernovae (SNe; with the prototypical SN 2005E) have been shown to have atypical properties. These SNe are faint (absolute peak magnitude of {approx} - 15) and fast SNe that show unique composition. They are inferred to have low ejecta mass (a few tenths of a solar mass) and to be highly enriched in calcium, but poor in silicon elements and nickel. These SNe were therefore suggested to belong to a new class of calcium-rich faint SNe explosions. Their properties were proposed to be the result of helium detonations that may occur on helium accreting white dwarfs. In this paper, we theoretically study the scenario of helium detonations and focus on the results of detonations in accreted helium layers on low-mass carbon-oxygen (CO) cores. We present new results from one-dimensional simulations of such explosions, including their light curves and spectra. We find that when the density of the helium layer is low enough the helium detonation produces large amounts of intermediate elements, such as calcium and titanium, together with a large amount of unburnt helium. Alternatively, enough carbon enrichment of the accreted helium as a result of convective undershoot at the early stages of the runaway can avoid the production of iron group elements as the alpha particles are consumed avoiding iron production. Our results suggest that the properties of calcium-rich faint SNe could indeed be consistent with the helium-detonation scenario on small CO cores. Above a certain density (larger CO cores) the detonation leaves mainly {sup 56}Ni and unburnt helium, and the predicted spectrum will unlikely fit the unique features of this class of SNe. Finally, none of our studied models reproduces the bright, fast-evolving light curves of another type of peculiar SNe suggested to originate in helium detonations (SNe 1885A, 1939B, and 2002bj).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Density distribution of {sup 17}Ne and possible shell-structure change in the proton-rich sd-shell nuclei

Reaction cross sections ({sigma}{sub R}) for the proton drip-line nucleus {sup 17}Ne have been measured on {sup 9}Be, {sup 12}C, and {sup 27}Al targets at 64 and 42 MeV/nucleon by the transmission method. From the energy dependence of the {sigma}{sub R} including the high energy data, the density distribution of {sup 17}Ne was deduced through a modified Glauber-type calculation. It is indicated that {sup 17}Ne has a long tail in the density, consistent with a (2s{sub 1/2}){sup 2}-dominant configuration of two valence protons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

In-Flight Measurements of Capsule Shell Adiabats in Laser-Driven Implosions

We present the first x-ray Thomson scattering measurements of temperature and density from spherically imploding matter. The shape of the Compton downscattered spectrum provides a first-principles measurement of the electron velocity distribution function, dependent on T{sub e} and the Fermi temperature T{sub F}{approx}n{sub e}{sup 2/3}. In-flight compressions of Be and CH targets reach 6-13 times solid density, with T{sub e}/T{sub F}{approx}0.4-0.7 and {Gamma}{sub ii}{approx}5, resulting in minimum adiabats of {approx}1.6-2. These measurements are consistent with low-entropy implosions and predictions by radiation-hydrodynamic modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Measurement of a Large Chemical Reaction Rate between Ultracold Closed-Shell {sup 40}Ca Atoms and Open-Shell {sup 174}Yb{sup +} Ions Held in a Hybrid Atom-Ion Trap

Ultracold {sup 174}Yb{sup +} ions and {sup 40}Ca atoms are confined in a hybrid trap. The charge exchange chemical reaction rate constant between these two species is measured and found to be 4 orders of magnitude larger than recent measurements in other heteronuclear systems. The structure of the CaYb{sup +} molecule is determined and used in a calculation that explains the fast chemical reaction as a consequence of strong radiative charge transfer. A possible explanation is offered for the apparent contradiction between typical theoretical predictions and measurements of the radiative association process in this and other recent experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗