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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6

The synthesis, electronic structure, and characterization via single crystal X-ray diffraction, nuclear magnetic resonance (NMR) spectroscopy, and magnetic susceptibility of (Me4N)2PuCl6 are reported. NMR measurements were performed to both search for the direct 239Pu resonance and to obtain local magnetic and electronic information at the Cl site through 35Cl and 37Cl spectra. No signature of 239Pu NMR was observed. The temperature dependence of the Cl spectra was simulated by diagonalizing the Zeeman and quadrupolar Hamiltonians for 35Cl, 37Cl and 14N isotopes. Electronic structure calculations predict a magnetic ?5 triplet ground state of Pu(IV) in the crystalline electric field of the undistorted PuCl6 octahedron. A tetragonal distortion would result in a very small splitting (20 cm-1) of the triplet ground state into a nonmagnetic singlet and a doublet state. The Cl shifts have an inflection point at T = 15 K, differing from the bulk susceptibility, indicating a nonmagnetic crystal field ground state. The Cl spin-lattice relaxation time is constant down to T = 15 K, below which it rapidly increases, also supporting the nonmagnetic crystal field ground state.

Mounce, Andrew M.↗
DOE OSTI2025

In Silico Design of Methyl-Driven Overhauser Dynamic Nuclear Polarization Agents

Overhauser effect (OE) dynamic nuclear polarization (DNP) has drawn attention owing to its enhanced performance at ultrahigh magnetic fields. The lack of design principles has, nevertheless, limited the development of OE polarizing agents when compared to those used for cross-effect DNP. Here, we measured the 19 F OE DNP performance of a series of CF 3 -functionalized Blatter-type radicals. Using density functional theory calculations, we accurately predict the methyl-driven OE performance, paving the way for computer-aided design of optimized OE DNP polarizing agents.

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

A new non-diffusional gas bubble production route in used nuclear fuel: Implications for fission gas release, cladding corrosion, and next generation fuel design

The relationship between noble metal phase particles and fission gas bubble production in used nuclear fuel is described. The majority of Te atoms within noble metal phase undergo radioactive decay to form stable Xe within a few hours after particle formation. This results in the production of clusters of Xe atoms contained within the solid metal matrix exhibiting an equivalent gas bubble pressure approaching 1 GPa. These high pressure bubbles are stabilized by the UO2 within the bulk of the fuel. However, when these bubbles form near the fuel / cladding interface, in combination with local and temporal damage caused by fission recoil, they are capable of overcoming the fracture strength of the UO2 and rupturing catastrophically. The force of the resulting bubble rupture is sufficient to eject noble metal phase particles several microns into the cladding. This proposed mechanism explains the observance of noble metal phase in cladding and is consistent with a host of morphological features found near the fuel / cladding interface.

Schwantes, Jon M.↗
DOE OSTI2015

Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory

Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by an automated code generator that can handle spin-free formulas for the CASPT2 energy and its derivatives with respect to variations of molecular orbitals and reference coefficients. The underlying complete active space self-consistent field and the so-called Z-vector equations are solved using density fitting. The implementation has been applied to the vertical and adiabatic ionization potentials of the porphin molecule to illustrate its capability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

THE NUCLEAR SPECTROSCOPIC TELESCOPE ARRAY (NuSTAR) HIGH-ENERGY X-RAY MISSION

The Nuclear Spectroscopic Telescope Array (NuSTAR) mission, launched on 2012 June 13, is the first focusing high-energy X-ray telescope in orbit. NuSTAR operates in the band from 3 to 79 keV, extending the sensitivity of focusing far beyond the {approx}10 keV high-energy cutoff achieved by all previous X-ray satellites. The inherently low background associated with concentrating the X-ray light enables NuSTAR to probe the hard X-ray sky with a more than 100-fold improvement in sensitivity over the collimated or coded mask instruments that have operated in this bandpass. Using its unprecedented combination of sensitivity and spatial and spectral resolution, NuSTAR will pursue five primary scientific objectives: (1) probe obscured active galactic nucleus (AGN) activity out to the peak epoch of galaxy assembly in the universe (at z {approx}< 2) by surveying selected regions of the sky; (2) study the population of hard X-ray-emitting compact objects in the Galaxy by mapping the central regions of the Milky Way; (3) study the non-thermal radiation in young supernova remnants, both the hard X-ray continuum and the emission from the radioactive element {sup 44}Ti; (4) observe blazars contemporaneously with ground-based radio, optical, and TeV telescopes, as well as with Fermi and Swift, to constrain the structure of AGN jets; and (5) observe line and continuum emission from core-collapse supernovae in the Local Group, and from nearby Type Ia events, to constrain explosion models. During its baseline two-year mission, NuSTAR will also undertake a broad program of targeted observations. The observatory consists of two co-aligned grazing-incidence X-ray telescopes pointed at celestial targets by a three-axis stabilized spacecraft. Deployed into a 600 km, near-circular, 6 Degree-Sign inclination orbit, the observatory has now completed commissioning, and is performing consistent with pre-launch expectations. NuSTAR is now executing its primary science mission, and with an expected orbit lifetime of 10 yr, we anticipate proposing a guest investigator program, to begin in late 2014.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

FORMATION AND EVOLUTION OF NUCLEAR STAR CLUSTERS WITH IN SITU STAR FORMATION: NUCLEAR CORES AND AGE SEGREGATION

Nuclear stellar cluster (NSCs) are known to exist around massive black holes (MBHs) in galactic nuclei. Two formation scenarios were suggested for their origin: (1) buildup of NSCs from consecutive infall of stellar clusters and (2) continuous in situ star formation. Though the cluster infall scenario has been extensively studied, the in situ formation scenario has been hardly explored. Here we use Fokker-Planck (FP) calculations to study the effects of star formation on the buildup of NSCs and its implications for their long-term evolution and their resulting structure. We use the FP equation to describe the evolution of stellar populations and add appropriate source terms to account for the effects of newly formed stars. We show that continuous star formation even 1-2 pc away from the MBH can lead to the buildup of an NSC with properties similar to those of the Milky Way NSC. We find that the structure of the old stellar population in the NSC with in situ star formation could be very similar to the steady-state Bahcall-Wolf cuspy structure. However, its younger populations do not yet achieve a steady state. In particular, formed/evolved NSCs with in situ star formation contain differential age-segregated stellar populations that are not yet fully mixed. Younger stellar populations formed in the outer regions of the NSC have a cuspy structure toward the NSC outskirts, while showing a core-like distribution inward, with younger populations having larger core sizes. In principal, such a structure can give rise to an apparent core-like radial distribution of younger stars, as observed in the Galactic center.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE COOLING OF THE CASSIOPEIA A NEUTRON STAR AS A PROBE OF THE NUCLEAR SYMMETRY ENERGY AND NUCLEAR PASTA

X-ray observations of the neutron star (NS) in the Cas A supernova remnant over the past decade suggest the star is undergoing a rapid drop in surface temperature of ≈2%-5.5%. One explanation suggests the rapid cooling is triggered by the onset of neutron superfluidity in the core of the star, causing enhanced neutrino emission from neutron Cooper pair breaking and formation (PBF). Using consistent NS crust and core equations of state (EOSs) and compositions, we explore the sensitivity of this interpretation to the density dependence of the symmetry energy L of the EOS used, and to the presence of enhanced neutrino cooling in the bubble phases of crustal ''nuclear pasta''. Modeling cooling over a conservative range of NS masses and envelope compositions, we find L ≲ 70 MeV, competitive with terrestrial experimental constraints and other astrophysical observations. For masses near the most likely mass of M ≳ 1.65 M {sub ☉}, the constraint becomes more restrictive 35 ≲ L ≲ 55 MeV. The inclusion of the bubble cooling processes decreases the cooling rate of the star during the PBF phase, matching the observed rate only when L ≲ 45 MeV, taking all masses into consideration, corresponding to NS radii ≲ 11 km.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Coexistence of antiferromagnetic and ferromagnetic spin correlations in Ca ( Fe 1 - x Co x ) 2 As 2 revealed by As 75 nuclear magnetic resonance

Recent nuclear magnetic resonance (NMR) measurements revealed the coexistence of stripe-type antiferromagnetic (AFM) and ferromagnetic (FM) spin correlations in both the hole- and electron-doped BaFe 2 As 2 families of iron-pnictide superconductors by a Korringa ratio analysis. Motivated by the NMR work, we investigate the possible existence of FM fluctuations in another iron-pnictide superconducting family, Ca ( Fe 1 - x Co x ) 2 As 2 . We reanalyzed our previously reported data in terms of the Korringa ratio and found clear evidence for the coexistence of stripe-type AFM and FM spin correlations in the electron-doped CaFe 2 As 2 system. These NMR data indicate that FM fluctuations exist in general in iron-pnictide superconducting families and thus must be included to capture the phenomenology of the iron pnictides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Feasibility study to use neutron capture for an ultralow energy nuclear-recoil calibration in liquid xenon

The feasibility of an ultra-low energy nuclear-recoil measurement in liquid xenon using neutron capture is investigated for a small (sub-kilogram) liquid xenon detector that is optimized for a high scintillation gain, and a pulsed neutron source. Further, the measurement uses the recoil energies imparted to xenon nuclei during the de-excitation process following neutron capture, where promptly emitted γ cascades can provide the nuclei with up to 0.3 keV nr of recoil energy due to conservation of momentum. A successful calibration of scintillation photon and ionization electron yields below this energy will contribute to a greater sensitivity for liquid xenon experiments in searches for light WIMPs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗