Search NASA⌕ Search

SEARCH · Search NASA

Results for “elements”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Finite element procedure for thermomechanical and structural integrity analysis of beam intercepting devices subjected to free electron laser

High-energy particles, including photons (x-ray, γ-ray, bremsstrahlung), electrons, and protons, possess the capability to penetrate materials and deposit energy within them. The degree of absorption depends on both the energy and type of particles, as well as the properties of the materials with which they interact. This energy deposition can manifest either at the material's surface or throughout its volume, potentially resulting in various failure modes. The primary aim of this paper is to establish a structured analysis methodology for evaluating the structural integrity of beam-intercepting devices when subjected to high-energy particles. Here, the paper also reviews some of the underlying physics, pertinent to the scope of the thermomechanical analysis, potential failure modes, and introduces verification and validation methodologies. Engineers and researchers can utilize the guidelines presented in this paper to effectively plan the development of beam intercepting devices, thereby ensuring their reliability and performance in the presence of high-energy particle exposure.

Finite element analysis↗
DOE OSTI2026

Margin to onset of nucleate boiling and flow instability studies for preliminary MITR design-demonstration element thermal-hydraulics

This study covers the onset of flow instability (OFI) preliminary results obtained from leveraging correlations, in addition to the preliminary thermal hydraulics results such as pressure, flow velocity, temperature, and oxide layer over the design demonstration experiment (DDE) for the Massachusetts Institute of Technology Reactor (MITR). Current computational fluid dynamics (CFD) models in fluid structure interaction (FSI) have added the capability of assessing margins to onset of nucleate boiling (ONB). This study initiates the capability to model the margin to OFI and ONB presented for the MITR. Such study is supportive of the United States High Performance Research Reactor (USHPRR) program. Previous studies provided preliminary thermal-hydraulic and mechanical analyses of the hydrodynamic effects in the MITR DDE under conservative approximations for plate power distribution. In conclusion, this study focuses on providing insights into the OFI future research direction optimizing the transport of thermal energy, mass-flow rates, flow-channel geometries, and boundary conditions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Crystallographic Evidence for Formation of M 6 O 8 /M 6 O 9 f-Element Clusters in Hydrolysis Reactions

In this contribution, we have conducted an examination of crystallographic data which includes 184 4f- and 5f-structures containing the M 6 O 8 or M 6 O 9 moiety. Since much of the work in this field has actually been done to explore the formation and properties of metal organic frameworks (MOFs), we hope that this collection can be used by actinide scientists to further investigate structural and mechanistic trends and gain insight into the formation of these compounds. Here we discuss the general trends in coordination, ligands used, and bonding within the M 6 O 8 or M 6 O 9 core in the hope that further computational work can benefit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Energetic and Electronic Properties of UX +/0/– for X = Li and Be and Comparison of the Properties of the Uranium Atom Binding to 2nd Row Elements Li–F

The bonding and spectroscopic properties of ULi +/0/– and UBe +/0/– to complete the series for UX +/0/– for X = Li to F were investigated by high-level ab initio SO-CASPT2 and CCSD(T) electronic structure calculations. The low-lying spin–orbit states were obtained at the SA-CASPT2/aQ-PP level; bond dissociation energies (BDEs), ionization energies (IEs), adiabatic electronic affinities (AEAs), and vertical detachment energies (VDEs) were calculated at the Feller-Peterson-Dixon (FPD) level. A dense manifold of low-lying states was predicted for ULi +/0/– and UBe +/0/– . Here, the calculated BDEs for ULi (37.7 kJ/mol) and UBe (8.0 kJ/mol) show that UBe is weakly bound. For redox processes, the BDEs increased for ULi + (109.3 kJ/mol), ULi – (47.4 kJ/mol), UBe + (35.6 kJ/mol), and UBe – (72.3 kJ/mol). The IE(ULi) = 4.650 eV is lower than IE(Li); the IE(UBe) = 5.901 eV is close to the IE(U) and to the IEs of UB, UC, UN, UO, and UF. The AEAs of ULi (0.708 eV) and UBe (0.989 eV) are lower than those for UB, UC, UN, and UO but higher than that for EA(UF). Natural bond orbital (NBO) calculations show that ULi has the 5f 3 6d 1 7s 2 configuration for U and 2s 1 for Li, with a small partial negative charge slightly delocalized on U. UBe arises from the U(5f 3 6d 1 7s 2 ) and Be(2s 2 ) electron configurations with no charge separation. The same calculations were made for WX (X = Li, Be, C–F) to enable detailed comparisons of the properties for UX with WX (X = Li–F). For WX, BDE(WX) is higher than that for UX for X = Li to N and lower than BDE(UX) for X = O and F, mostly due to the higher IE of W than U as ionic character becomes more important going from Li to F.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Carbonation and Sulfidation of Mg- and Ni-Containing Solutions: Implications for Carbon Mineralization and Critical Element Recovery

Carbonation of alkaline earth metals ( e.g. , magnesium (Mg)) and sulfidation of nickel (Ni) are promising methods to achieve concurrent carbon mineralization and selective Ni recovery. However, the coexistence of alkaline earth metals and Ni from silicate ores or mining wastewater complicates the carbonation and sulfidation owing to cation coprecipitation. To better understand simultaneous metal carbonation and Ni-sulfide formation, we used Mg- and Ni-containing solutions and systematically investigated the Mg and Ni coprecipitates’ phase transformation during sequential/concurrent carbonation and sulfidation. During a single carbonation process, hydromagnesite dehydrated and formed magnesite over time. Nickel bicarbonate formed and became a Mg–Ni carbonate solid solution because of their similar ionic radii. During a single sulfidation process, the pH did not affect Ni-sulfide formation, but it controlled Mg behavior. Specifically, at pH 9.6, brucite formed, while at pH 7.8, Mg 2+ remained in the solution. For the sequential carbonation–sulfidation process, Ni-carbonate formed during carbonation converted to Ni-sulfide because of the low Ni-sulfide K sp . For the sulfidation–carbonation process, Ni-sulfide remained the same even after carbonation and Mg-carbonate precipitates. For the concurrent carbonation and sulfidation process, Mg-carbonate and Ni-sulfide formed simultaneously. Finally, this study develops a scientific foundation of carbonation and sulfidation processes, benefiting coupled CO 2 storage and sulfide-enabled resource recovery.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Verification and Validation of Spectral Element Code for Supercritical CO2 Flow in Vertical Heated Tubes

The investigation of heat transfer in supercritical CO2 (sCO2) has garnered considerable attention in recent decades, given sCO2's potential as a promising working fluid for advanced power conversion cycles. Despite previous research efforts, there are still gaps in our understanding of sCO2 heat transfer, particularly in conditions associated with heat transfer deterioration. To delve into sCO2 heat transfer more comprehensively, we propose employing the high-fidelity computational fluid dynamics code NekRS to simulate sCO2 flow using the large eddy simulation technique. Through graphics processing unit acceleration, NekRS achieves a higher computational speed than traditional CPU-based systems. However, before using NekRS in practical applications involving sCO2, it is imperative to perform verification and validation. Here, this paper presents our efforts to verify and validate the NekRS code's capability for simulating sCO2 using heated vertical tubes, where heat transfer deterioration usually happens. To accommodate the unique properties of sCO2, we have modified the NekRS code by integrating third-party property modules, such as REFPROP and PROPATH. Our simulations are compared with experimental and numerical data from the literature, instilling confidence in leveraging NekRS for future engineering applications. Our simulations also reveal that the accuracy of the property module significantly impacts the results, with REFPROP outperforming PROPATH for sCO2 properties. Additionally, we observed that, depending on the flow direction, buoyancy can either enhance or suppress turbulence in sCO2 flow. In upward flow, under certain conditions, the suppressed turbulence leads to heat transfer deterioration, resulting in elevated wall temperatures.

NekRS↗
DOE OSTI2025

Could Microplasma Ionization and Ultrahigh Mass Resolution Alleviate Chemical Separations for Elemental and Isotopic Analysis?

At the extremes, all analytical spectrometric measurements are limited by the resolution of the spectrometer system. Spectral overlaps, isobars in the case of mass spectrometry, can lead to the implementation of complex and time-consuming chemical separations to alleviate those interferences. In the area of elemental/isotopic mass spectrometry, use of sector-field instruments can provide a mass resolution of ~10,000, but still necessitate chemical separations. Described here is the coupling of the liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma to ultra-high resolution Orbitrap mass analyzer systems to yield mass resolution values ranging from 70k to 1M. Resolution of this order, with commensurate improvements in precision and accuracy, holds the promise to affect elemental/isotopic determinations without the need for chemical separations.

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

Increasing Ligand Denticity and Stability for a Water Oxidation Electrocatalyst using P(V) as Connecting Element

Carboxylate complexes have risen to prominence in the field of water oxidation catalysis. Here for the first time we use the higher valence of phosphinates [P(V)] relative to that of carboxylates [C(IV)] to increase ligand denticity. We describe the synthesis and characterization of a new dianionic pentadentate ligand, bcpq 2− that contains a tridentate 2,2’-bipyridine-6-carboxylato moiety, in addition to a 6’-phosphinato substituent that acts as fourth ligand and bears a side arm containing a quinoline, the fifth ligand. The new bcpq ligand allows formation of [Ru(II)(bcpq)(L)] (2 a–b, L=picoline or isoquinoline) and in preliminary results, of a Co(II) complex. NMR spectroscopy, X-ray diffraction, cyclic voltammetry, differential pulse and square wave voltammetry were used to characterize 2 a–b, with 2 b being characterized more extensively as a catalyst. Bulk electrolysis over 15 h at pH 7 was also used, showing that 2 b gave 100±5 % faradaic efficiency and remained completely homogeneous, whereas 1 b was no longer homogeneous; this comparison conclusively shows the advantage of the added denticity in the electrocatalytic context. Replacing carboxylate with P(V) phosphinate with an added arm may be used in other ligand systems to enhance the durability of homogeneous catalysts.

14 SOLAR ENERGY↗