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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Reliable Modeling of the Electronic Spectra of Realistic Uranium Complexes

We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2]2+ and [UO2]+ model systems as well as the larger UV IO2(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CR-EOMCCSD(T) (completely renormalized EOMCCSD with non-iterative triples) approaches for the [UO2]2+ and [UO2]+ systems as well as the active-space variant of the CR-EOMCCSD(T) method | CREOMCCSd(t) | for the UV IO2(saldien) molecule are investigated. The coupled cluster data was employed as benchmark to chose the "best" appropriate exchange--correlation functional for subsequent time-dependent density functional (TD-DFT) studies on the transition energies for closed-shell species. Furthermore, the influence of the saldien ligands on the electronic structure and excitation energies of the [UO2]+ molecule is discussed. The electronic excitations as well as their oscillator dipole strengths modeled with TD-DFT approach using the CAM-B3LYP exchange{correlation functional for the [UV O2(saldien)]- with explicit inclusion of two DMSOs are in good agreement with the experimental data of Takao et al. [Inorg. Chem. 49, 2349-2359, (2010)].

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

Ab-initio study of high temperature lattice dynamics of BCC zirconium (β-Zr) and uranium (γ-U)

Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide

Atomistic simulations are performed to study the response of Xe gas bubbles in UO 2 to ionizing fission products through the thermal spike approximation. A portion of the total electronic stopping power (S e ) is taken as the thermal spike energy through a ratio variable ζ. The thermal spike energy causes extreme melting within the fission track cylindrical region. Molecular dynamics is employed to quantify the probability of a Xe gas atom to be re-solved (re-dissolved) back into the UO 2 matrix. Subsequently, a re-solution model is developed and parametrized as a function of bubble radius (R), off-centered distance (r), and thermal spike energy (ζS e ). The off-centered distance measures the shift of the thermal spike axis from the bubble center. To evaluate the re-solution model, independent fission product yield of U-235 fission due to thermal neutrons (0.0253 eV), taken from the JEFF-3.3 database, is used. The kinetic energy of the fission products is taken from the EXFOR database. Subsequently, the decay of Se over distance for each fission product is simulated. Finally, the evaluated re-solution rate (re-solution probability per second) is presented as a function of bubble radius for a range of ζ.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Spontaneous and induced emission of XeCl* excimer molecules under pumping of Xe – CCl{sub 4} and Ar – Xe – CCl{sub 4} gas mixtures with a low CCl{sub 4} content by fast electrons and uranium fission fragments

The spontaneous and induced emission of XeCl* excimer molecules upon excitation of Xe – CCl{sub 4} and Ar – Xe – CCl{sub 4} gas mixtures with a low CCl{sub 4} content by high-energy charged particles [a pulsed high-energy electron beam and products of neutron nuclear reaction {sup 235}U(n, f)] has been experimentally studied. The electron energy was 150 keV, and the pump current pulse duration and amplitude were 5 ns and 5 A, respectively. The energy of fission fragments did not exceed 100 MeV, the duration of the neutron pump pulse was 200 μs, and the specific power contribution to the gas was about 300 W cm{sup -3}. Electron beam pumping in a cell 4 cm long with a cavity having an output mirror transmittance of 2.7% gives rise to lasing on the B → X transition in the XeCl* molecule (λ = 308 nm) with a gain α = 0.0085 cm{sup -1} and fluorescence efficiency η ≈ 10%. Pumping by fission fragments in a 250-cm-long cell with a cavity formed by a highly reflecting mirror and a quartz window implements amplified spontaneous emission (ASE) with an output power of 40 – 50 kW sr{sup -1} and a base ASE pulse duration of ∼200 ms. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Field evidence of selenium bioreduction in a uranium-contaminated aquifer

Removal of selenium from groundwater was documented during injection of acetate into a uraniumcontaminated aquifer near Rifle, Colorado (USA). Bioreduction of aqueous selenium to its elemental form (Se0) concentrated it within mineralized biofilms affixed to tubing used to circulate acetate-amended groundwater. Scanning and transmission electron microscopy revealed close association between Se0 precipitates and cell surfaces, with Se0 aggregates having a diameter of 50-60 nm. Accumulation of Se0 within biofilms occurred over a three-week interval at a rate of c. 9 mg Se0m-2 tubing day-1. Removal was inferred to result from the activity of a mixed microbial community within the biofilms capable of coupling acetate oxidation to the reduction of oxygen, nitrate and selenate. Phylogenetic analysis of the biofilm revealed a community dominated by strains of Dechloromonas sp. and Thauera sp., with isolates exhibiting genetic similarity to the latter known to reduce selenate to Se0. Enrichment cultures of selenate-respiring microorganisms were readily established using Rifle site groundwater and acetate, with cultures dominated by strains closely related to D. aromatica (96-99% similarity). Predominance of Dechloromonas sp. in recovered biofilms and enrichments suggests this microorganism may play a role in the removal of selenium oxyanions present in Se-impacted groundwaters and sediments.

contamination↗
DOE OSTI2023

Spatially Resolved Characterisation of Low Mass Fraction Uranium Glass Working Reference Materials

Here, we present the results of a study to generate reference glasses that reflect an environment analogous to historic nuclear fallout samples of interest for post-detonation nuclear forensics. The glasses were generated by melting and then quenching SiO 2 , Al 2 O 3 and CaCO 3 powders. Two suites of glasses with three distinct U isotopic ratios were successfully made with enrichments in the 235 U isotope (~ natural [0.72%], ~ 53% and 94%), but the bulk elemental data showed heterogeneity (~ 10% RSD) with U mass fractions ranging from 331.47 to 373.63 μg g -1 . Spatially resolved U isotopic measurements were performed using three mass spectrometry techniques (secondary ion mass spectrometry-single stage accelerator mass spectrometry [SIMS-SSAMS], large geometry [LG] - SIMS, and laser ablation-inductively coupled plasma-mass spectrometry [LA-ICP-MS]) across five National Laboratories. The results showed good agreement with the bulk U isotopic data for the low, medium, and high U mass fractions. We conclude that despite elemental heterogeneity, these samples can serve as useful working reference materials for spatially resolved nuclear fallout analyses, as well as for other related spatially resolved analyses.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Analysis of features of hydrodynamics and heat transfer in the fuel assembly of prospective sodium reactor with a high rate of reproduction in the uranium-plutonium fuel cycle

The fast sodium reactor fuel assembly (FA) with U–Pu–Zr metallic fuel is described. In comparison with a “classical” fast reactor, this FA contains thin fuel rods and a wider fuel rod grid. Studies of the fluid dynamics and the heat transfer were carried out for such a new FA design. The verification of the ANSYS CFX code was provided for determination of the velocity, pressure, and temperature fields in the different channels. The calculations in the cells and in the FA were carried out using the model of shear stress transport (SST) selected at the stage of verification. The results of the hydrodynamics and heat transfer calculations have been analyzed.

42 ENGINEERING↗