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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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The reduction of toxic Cr VI to benign Cr III by a non-heme iron complex and quantification of the resultant iron( iii )-oxo by a paramagnetic 1 H NMR calibration curve.
Radiolysis of water in high radiation fields generates a variety of reactive oxygen species that influence the chemical behavior and complexation of hexavalent uranium. This study investigates the behavior of interaction of a uranyl cation (UO 2 2+ (VI)) with a series of free radicals that are formed in situ via activation of the free radical initiator persulphate (S 2 O 8 2− ), which releases both SO 4 ˙ − and ˙OH species in the solution. Electron Paramagnetic Resonance (EPR) and Raman spectroscopy were used to evaluate the presence of the hydroperoxyl radical (HO 2 ˙) and superoxide radicals (O 2 ˙ − ) that are formed within the solution through radical cascade reactions. In addition, a uranyl peroxide cluster solid (NaU 24 ) was crystallized and characterized using single crystal X-ray diffraction (SCXRD), vibrational spectroscopy, and EPR spectroscopy. The presence of the hydroperoxyl radical (HO 2 ˙) and superoxide radicals (O 2 ˙ − ) was also observed in the solid-state compound, but spectroscopic evidence suggests that it was associated with the Na + network and not the cluster itself. Density functional theory (DFT) calculations were also utilized to further confirm the radical species produced and determine the potential stabilization of radicals detected within the cluster and lattice.
Van der Waals ferromagnets are thrilling materials from both a fundamental and technological point of view. VI 3 is an interesting example, with a complex magnetism that differentiates it from the first reported Cr based layered ferromagnets. In this work, we show in an indirect way through angle resolved photoemission spectroscopy experiments, the importance of spin–orbit coupling setting the electronic properties of this material. Our light polarized photoemission measurements point to a ground state with a half-filled $\mathcal{e}_{±}^{'}$ doublet, where a gap opening is triggered by spin–orbit coupling enhanced by electronic correlations.
Using the first-principles calculations, we systematically investigated magnetic properties of a MnBi 2 Te 4 (MBT) monolayer in contact with III 2 -VI 3 two-dimensional ferroelectric substrates. As the electric polarization in the ferroelectric films is switched, a semiconductor to half-metal transition occurs in MBT, and its magnetic easy axis in several cases reorients. As an example, the Curie temperature of MBT/In 2 Se 3 can be enhanced to 21.5 or 32 K under the influence of electric polarization and biaxial strain, much higher than that of the pristine MBT monolayer, which is 14.5 K in our calculations. Our results in this work suggest effective ways to tune magnetic properties of MBT and provide useful insights for the further development of these important van der Waals functional materials.
The title compound, [UO 2 (acac) 2 (H 2 O)] consists of a uranyl(VI) unit ([O=U=O] 2+ ) coordinated to two monoanionic acetylacetonate (acac, C 5 H 7 O 2 ) ligands and one water molecule. The asymmetric unit includes a one-half of a uranium atom, one oxido ion, one-half of a water molecule and one acac ligand. The coordination about the uranium atom is distorted pentagonal–bipyramidal. The acac ligands and O w atom comprise the equatorial plane, while the uranyl O atoms occupy the axial positions. Intermolecular hydrogen bonding between complexes results in the formation of two-dimensional hexagonal void channels along the c- axis direction with a diameter of 6.7 Å. The monoclinic ( P 2 1 / c space group) polymorph was reported by Alcock & Flanders [(1987). Acta Cryst. C 43 , 1480–1483].
SAND2025-03757O Prime VI is a distribution-of-disease outbreak model calibration code based on variational inference. It accompanies a publication for submission to Statistics in Medicine journal, and the code will be maintained for open-source use on Sandia's GitLab. The software provides methods for calibrating an epidemiological model to measured case-count data for a multitude of correlated spatial regions. The code solves a Bayesian inverse problem for model calibration where the posterior over-model parameters are approximated through a custom implementation of variational inference. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
The purpose for the Neutron-Diagnosed Subcritical Experiment (NDSE) Static Test Series at the Nevada National Security Site (NNSS) Area 11 is to develop and validate the capability to make precise and accurate measurements of k eff for Special Nuclear Material (SNM) targets with k eff ~ 0.95.1 The series has now completed six sets of measurements using the deuterium-tritium (DT) Dense Plasma Focus (DPF) neutron source, with a Rocky-Flats-Shells Highly Enriched Uranium (RF HEU) target, to measure the gamma die-away to this purpose. The last of these series, Series V and VI, are the subject of this report. Both series were performed on a target comprised of the Object IV HEU + CH 2 configuration, which is identical to Object II but with smaller DPF collimators that limit the incident neutron flux to the HEU radius.
This project explored ALD as an alternative growth technique for II–VI photocathodes and assessed CdTe for spin-polarized electron production. Working with BNL (Cultrera group), we established the workflow to measure QE and spin polarization using BNL’s Mott polarimeter, and we prepared both conventional Cs/O NEA activation and a heterostructure NEA route leveraging an ultrathin Cs2Te overlayer. The latter provides a pragmatic activation alternative while maintaining photoexcitation primarily in CdTe.
Volume VI presents the chemical benchmarks for sediment: fresh water. Consult Volume I for information on the sources.
This work compares different electrodeposition procedures to produce nickel black coatings as greener and less toxic alternatives to Cr(VI)-based coatings used in different applications. Nickel and nickel-plated brass served as substrates in studies with a Hull cell and polarization curves. After a set of comparative experiments, the best electrodeposition procedure was further studied and optimized. Optimal conditions were found with a bath consisting of 75 g/L NiCl2·6H2O + 30 g/L NaCl and a current density of 0.143 A dm−2 applied for 5 min at room temperature. Furthermore, a pre-treatment with 18.5 vol.% of hydrochloric acid in water was found to be necessary to warrant good coating adhesion to the substrate. The black color is attributed to the development of a nanostructured surface that absorbs the incident light. Corrosion testing was performed in 0.5 M NaCl aqueous solution using electrochemical impedance spectroscopy (EIS) and polarization tests.
Gas-phase experiments, using electrospray ionization quadrupole ion trap mass spectrometry (ESI-QIT/MS), were conducted to probe basic interactions of the uranyl(VI) ion, UO 2 2+ , with selected natural amino acids, namely, L-cysteine (Cys), L-histidine (His), and L-aspartic acid (Asp), which strongly bind to metal ions. The simplest amino acid, glycine (Gly), was also studied for comparison. Cys, His, and Asp have additional potentially coordinating groups beyond the amino and carboxylic acid functional groups, specifically thiol in Cys, imidazole in His, and a second carboxylate in Asp. Gas-phase experiments comprised collision-induced dissociation (CID) of uranyl–amino acid complexes and competitive CID to assess the relative binding strength of different amino acids in the same uranyl complex. Reactivity of selected uranyl–amino acid complexes with water provided further insights into relative stabilities. In positive ion mode, CID and ensuing reactions with water suggested that uranyl–neutral AA binding strength decreased in the order His > Asp > Cys > Gly, which is similar to amino acid proton affinities. In negative ion mode, CID revealed a decreasing dissociation tendency in the order Gly >> His ≈ Cys > Asp, presumably reflecting a reverse enhanced binding to uranyl of the doubly deprotonated amino acids formed in CID.
Portlandite [Ca(OH) 2 ] is a potentially dominant solid phase in the high pH fluids expected within the cementitious engineered barriers of Geological Disposal Facilities (GDF). This study combined X-ray Absorption Spectroscopy with computational modelling in order to provide atomic-scale data which improves our understanding of how a critically important radionuclide (U) will be adsorbed onto this phase under conditions relevant to a GDF environment. Such data are fundamental for predicting radionuclide mass transfer. Surface coordination chemistry and speciation of uranium with portlandite [Ca(OH) 2 ] under alkaline groundwater conditions (ca. pH 12) were determined by both in situ and ex situ grazing incidence extended X-ray absorption fine structure analysis (EXAFS) and by computational modelling at the atomic level. Free energies of sorption of aqueous uranyl hydroxides, [UO 2 (OH) n ] 2–n (n = 0–5) with the (001), (100) and (203) or (101) surfaces of portlandite are predicted from the potential of mean force using classical molecular umbrella sampling simulation methods and the structural interactions are further explored using fully periodic density functional theory computations. Although uranyl is predicted to only weakly adsorb to the (001) and (100) clean surfaces, there should be significantly stronger interactions with the (203/101) surface or at hydroxyl vacancies, both prevalent under groundwater conditions. The uranyl surface complex is typically found to include four equatorially coordinated hydroxyl ligands, forming an inner-sphere sorbate by direct interaction of a uranyl oxygen with surface calcium ions in both the (001) and (203/101) cases. In contrast, on the (100) surface, uranyl is sorbed with its axis more parallel to the surface plane. The EXAFS data are largely consistent with a surface structural layer or film similar to calcium uranate, but also show distinct uranyl characteristics, with the uranyl ion exhibiting the classic dioxygenyl oxygens at 1.8 Å and between four and five equatorial oxygen atoms at distances between 2.28 and 2.35 Å from the central U absorber. These experimental data are wholly consistent with the adsorbate configuration predicted by the computational models. These findings suggest that, under the strongly alkaline conditions of a cementitious backfill engineered barrier, there would be significant uptake of uranyl by portlandite to inhibit the mobility of U(VI) from the near field of a geological disposal facility.
Space programs summary no. 37-20 - vol vi, jan to mar 1963 - space exploration program & space sciences
Gemini VI-A rendezvous mission planning, design criteria, and spacecraft trajectory
Deep space instrumentation facility tracking and data acquisition for Ranger missions VI-IX
Registration of heavy ions during flight of Gemini VI
Crystal field spectra of energy level state impurities in periodic groups II to VI and III to V compound semiconductors
Pioneer VI detector to measure degree of anisotropy of cosmic radiation at various energy ranges