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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Plutonium(III) versus uranium(III) and samarium(III) in small molecule activation chemistry

We report the PuIII complex, [PuIII(CpMe4)3] (1-Pu), and demonstrate its differences in small molecule reactivity compared to the UIII and SmIII analogs, [UIII(CpMe4)3] (1-U) and [SmIII(CpMe4)3] (1-Sm), respectively. 1-Pu reductively cleaves the small molecule (PhS)2, affording a PuIII complex, [{PuIII(CpMe4)2}2(μ-SPh)2] (2-Pu), while retaining the PuIII center and eliminating (CpMe4)2 as a by-product, a fingerprint of a sterically induced reduction (SIR) reaction. Sm is often used as a surrogate for Pu, but the analogous [SmIII(CpMe4)3], (1-Sm), is unreactive. The (PhS)2 cleavage by 1-U proceeds solely via a metal-based oxidation (i.e., UIII → UIV), to form [UIV(CpMe4)3(SPh)] (3-U). Only 1-U reacts with (PhHN)2, affording the reductive cleavage product, [UIV(CpMe4)3(NHPh)] (4-U). The difference in reactivity of 1-Pu compared to complexes 1-Sm and 1-U was unexpected, and since SIR chemistry can enable complexes to participate in otherwise impossible reductive transformation of substrates, this reinforces the importance of studying small molecule reactivity with the transuranic elements.

Keener, Megan↗
DOE OSTI2025

Synthesis of bulky hydride ligands: m -terphenylborohydride complexes with trivalent uranium and neodymium

Here we describe the first coordination complexes containing a bulky m-terphenyltrihydroborate ligand. Treating [UI 3 (thf) 4 ] and NdCl 3 with three equiv. of Li(H 3 BAr tBu4 )(Et 2 O) (where Ar tBu4 = 2,6-(3,5- t Bu 2 C 6 H 3 ) 2 C 6 H 3 ) yielded [M(H 3 BAr tBu4 ) 3 (thf) 2 ] (M = U and Nd). [U(H 3 BAr tBu4 ) 3 (dme) 2 ] is also described, and structural comparisons reveal the influence of the Lewis base on H 3 BAr tBu4 positioning.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Polymorphism and phase transitions in layered uranium(VI) hydroxides: Ab initio lattice dynamics simulations of UO 2 (OH) 2

The phase transitions and thermodynamics of stoichiometric α-, β-, and γ-UO 2 (OH) 2 polymorphs are investigated using density functional perturbation theory. The pressure-induced β(Pbca) → α(Cmca) phase transition is reproduced by calculations, with a volume reduction of ΔV/V = -14.7% similar to experiment. Consistent with observation, a temperature-driven γ(P2 1 /c) → β(Pbca) phase transition is predicted near 533 K. At 298.15K, the computed standard molar heat capacity of α-UO 2 (OH) 2 is C p 0 = 112.1 J mol -1 K -1 , only 1.6% smaller than the value of C p 0 = 113.96 ± 0.12 J mol -1 K -1 measured by calorimetry. C p 0 = 112.4 and 104.8 J mol -1 K -1 are predicted for the β- and γ-UO 2 (OH) 2 polymorphs, respectively. The calculated molar enthalpy and Gibbs energy functions of the α-, β-, and γ-UO 2 (OH) 2 polymorphs are also reported.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Detection of uranium-photofission neutrons with a 4 He scintillation detector

The use of photon active interrogation to detect special nuclear material has held significant theoretical promise, as the interrogating source particles, photons, are fundamentally different from one of the main signatures of special nuclear material: neutrons produced in nuclear fission. However, neutrons produced by photonuclear reactions in the accelerator target, collimator, and environment can obscure the fission neutron signal. These (γ, n) neutrons could be discriminated from fission neutrons by their energy spectrum, but common detectors sensitive to the neutron spectrum, like organic scintillators, are typically hampered by the intense photon background characteristic of photon-based active interrogation. In contrast, high-pressure 4 ⁢He-based scintillation detectors are well-suited to photon active interrogation, as they are similarly sensitive to fast neutrons and can measure their spectrum, but show little response to gamma rays. Here, in this work, a photon active interrogation system utilizing a 4 ⁢He scintillation detector and a 9 MeV linac-bremsstrahlung x-ray source was experimentally evaluated. The detector was shown to be capable of operating in intense gamma-ray environments and detecting photofission neutrons from 238 ⁢U when interrogated by this x-ray source. The photofission neutrons show clear spectral separation from (γ, n) neutrons produced in lead, a common shielding material.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Structural transition and uranium valence change in UTe 2 at high pressure revealed by x-ray diffraction and spectroscopy

High-pressure x-ray diffraction up to 30 GPa, in conjunction with resonant emission x-ray spectroscopy and partial fluorescence yield x-ray absorption spectroscopy up to 52 GPa, were used to study how the structural and electronic properties of UTe2 evolve with pressure at room temperature. An orthorhombic-to-tetragonal phase transition was observed to occur between 5 and 7 GPa, with a large volume collapse of nearly 10% and a nearest U-U distance increase by about 4%. This lower-to-higher symmetry transition suggests less 5⁢f electron participation in bonding when the weakly correlated superconducting phase in the tetragonal structure of UTe 2 appears. Beyond 7 GPa, no new structural transitions were found up to 30 GPa. The resonant x-ray emission spectra clearly demonstrate an intermediate valence of U, nearly +3.74 at 1.8 GPa and room temperature, and reveal that the U valence shifts towards 4+, passes through a peak at 2.8 GPa, then decreases towards 3+ and settles down to a nearly constant value above 15 GPa. These experiments reveal that some fundamental structural and valence changes occur in UTe 2 at relatively low pressures, which could be responsible for the interplay between unconventional superconductivity, magnetic ordering, and weakly correlated superconductivity that is manifested in the temperature-pressure phase diagram of UTe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Phonon density of states in uranium Laves phases UNi 2 and UCo 2

Recent computational work evaluated the phase stability of UCo 2 and UNi 2 in the C14, C15, and C36 Laves phases and reported their computationally determined phonon density of states. To corroborate these computational findings, we report the experimentally determined phonon density of states for UCo 2 and UNi 2 using inelastic neutron scattering at the wide angular-range chopper spectrometer at the Spallation Neutron Source at Oak Ridge National Laboratory. We found excellent agreement between experimental and computational results for UNi 2 and noted that some differences were observed for UCo 2 . Furthermore, by comparing the phonon density of states of UCo 2 with that of other U-bearing Laves phases, we found that UCo 2 showed distinct vibrational properties. From the one-phonon density of states, we calculated the lattice contribution to the specific heat of UNi 2 and UCo 2 . Finally, we bound the electronic contribution to the specific heat in UNi 2 .

Actinides↗
DOE OSTI2026

Raman spectroscopic investigation of ianthinite [U$_2^{4+}$(UO$_2$)$_4$O$_6$(OH)$_4$(H$_2$O)$_4$]·$5$H$_2$O, a rare mixed-valence uranium oxide hydrate

Ianthinite ([[U$_2^{4+}$(UO$_2$)$_4$O$_6$(OH)$_4$(H$_2$O)$_4$]·$5$H$_2$O) is an exotic mineral that possesses U in both tetravalent and hexavalent oxidation states and is structurally related to the U 3 O 8 polymorphs, which are commonly encountered technogenic materials in the nuclear fuel cycle. Despite the similarities between U 3 O 8 and ianthinite, and the importance of ianthinite in U paragenesis, no Raman spectra have been reported for this mineral. Here, to gain a more complete understanding of how structural attributes of ianthinite give rise to observable spectroscopic features and how these may relate to important materials in the nuclear fuel cycle, we provide, for the first time, Raman spectra of ianthinite. Ianthinite readily oxidizes at ambient conditions, complicating analysis of phase-pure material. Several analytical methods are employed herein to decouple the Raman features of ianthinite from its alteration product(s). First, a simple difference spectrum is presented, then results of Raman spectroscopic mapping are employed, and finally, we use a novel processing and analysis method. Each analysis method provides different insight into structural features that are unique to ianthinite, in particular, features that are attributable to U(IV) in distorted octahedral coordination in both ianthinite and U 3 O 8 phases.

Spano, Tyler L. [Oak Ridge National Laboratory (OR↗