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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Daejeon16 interaction with contact-term corrections for heavy nuclear systems

The Daejeon16 two-nucleon interaction is employed in many-body approaches based on the mean-field approximation. The perturbative character of Daejeon16 is verified by comparing results for 16 O from the Hartree–Fock (HF) approximation and from the no-core shell model and by examining the magnitude of perturbative corrections to the HF energy in light and heavy nuclei. Here, in order to approximately describe energies and radii across the nuclear chart, a phenomenological correction in the form of a two-plus-three-nucleon contact interaction is introduced. With fitted parameters we achieve a very good description of medium-mass nuclei in terms of energy and size and also in terms of the centroid energy of the giant monopole resonance and the dipole polarizability calculated within the random-phase approximation. Our results provide further justification for the use of Daejeon16 augmented with phenomenological corrections as an effective interaction of perturbative character in a variety of applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

The Sporadic History of Rubidium and its Role in Corrosion of Steel Related to Nuclear Material Storage

The influence of rubidium (Rb), both in its metallic and oxidized states, on the corrosion resistance of steels has direct relevance to the storage of radioactive Kr-85 containing nuclear materials. Kr-85 undergoes a ß-decay to generate stable, metallic Rb. The literature to date is sparse, contained primarily in company reports and divisive as to whether Rb metal, or its oxides, can lead to corrosion of steel materials. In both the direct storage of Kr-85 and used nuclear fuel that will contain Kr-85, if Rb is corrosive then continual decay of the Kr-85 will generate an increasingly corrosive environment for the steel canister it is stored in. This review was written to consolidate the known data to date on Rb corrosion of steels to identify consistencies, contradictions and remaining gaps in our understanding of the Rb : steel system.

krypton, corrosion, steel, Rubidium↗
DOE OSTI2020

An Application of ASP in Nuclear Engineering: Explaining the Three Mile Island Nuclear Accident Scenario

Abstract The paper describes an ongoing effort in developing a declarative system for supporting operators in the Nuclear Power Plant (NPP) control room. The focus is on two modules: diagnosis and explanation of events that happened in NPPs. We describe an Answer Set Programming (ASP) representation of an NPP, which consists of declarations of state variables, components, their connections, and rules encoding the plant behavior. We then show how the ASP program can be used to explain the series of events that occurred in the Three Mile Island, Unit 2 (TMI-2) NPP accident, the most severe accident in the USA nuclear power plant operating history. We also describe an explanation module aimed at addressing answers to questions such as “why an event occurs?” or “what should be done?” given the collected data.

Computer Science↗
DOE OSTI2023

Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods allow simulations of chemical reactions in atomistic solvent and heterogeneous environments such as proteins. Herein, the nuclear–electronic orbital (NEO) QM/MM approach is introduced to enable the quantization of specified nuclei, typically protons, in the QM region using a method such as NEO-density functional theory (NEO-DFT). This approach includes proton delocalization, polarization, anharmonicity, and zero-point energy in geometry optimizations and dynamics. Expressions for the energies and analytical gradients associated with the NEO-QM/MM method, as well as the previously developed polarizable continuum model (NEO-PCM), are provided. Geometry optimizations of small organic molecules hydrogen bonded to water in either dielectric continuum solvent or explicit atomistic solvent illustrate that aqueous solvation can strengthen hydrogen-bonding interactions for the systems studied, as indicated by shorter intermolecular distances at the hydrogen-bond interface. We then performed a real-time direct dynamics simulation of a phenol molecule in explicit water using the NEO-QM/MM method. Furthermore, these developments and initial examples provide the foundation for future studies of nuclear–electronic quantum dynamics in complex chemical and biological environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Multicomponent Cholesky Decomposition: Application to Nuclear–Electronic Orbital Theory

The Cholesky decomposition technique is commonly used to reduce the memory requirement for storing two-particle repulsion integrals in quantum chemistry calculations that use atomic orbital bases. However, when quantum methods use multicomponent bases, such as nuclear–electronic orbitals, additional challenges are introduced due to asymmetric two-particle integrals. This work proposes several multicomponent Cholesky decomposition methods for calculations using nuclear–electronic orbital density functional theory. To analyze the errors in different Cholesky decomposition components, benchmark calculations using water clusters are carried out. The largest benchmark calculation is a water cluster (H 2 O) 27 where all 54 protons are treated quantum mechanically. Furthermore, this study provides energetic and complexity analyses to demonstrate the accuracy and performance of the proposed multicomponent Cholesky decomposition method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Dynamic Nuclear Polarization Enhanced 113 Cd Solid-State Nuclear Magnetic Resonance Spectroscopy Reveals CdSe Nanocrystals with Triangular Two-Dimensional Projections are Terminated by {100} Facets

Surface structure plays an important role in particle growth and determining the chemical and photophysical properties of semiconductor nanocrystals (NCs). Therefore, there is a need for structural tools that can characterize and detect different surface facets. Here, we sought to investigate the structure of {111} CdSe facets by applying dynamic nuclear polarization (DNP) enhanced 113 Cd and 77 Se solid-state nuclear magnetic resonance (SSNMR) spectroscopy to zinc-blende CdSe NCs that exhibit triangular two-dimensional (2D) projections within transmission electron microscope (TEM) images. It was originally hypothesized in the literature that these CdSe NCs were tetrahedral in shape and terminated by facets from the {111} family of lattice planes of the zinc-blende structure. Surprisingly, we observe 113 Cd NMR spectra indicating that the primary facets are from the {100} family of lattice planes. We also obtained DNP-enhanced 113 Cd and 77 Se SSNMR spectra of recently reported right trigonal bipyramidal (rTriBP) CdSe NCs grown by seeded growth. The 113 Cd NMR spectra rTriBP CdSe NCs are consistent with {100} surface facets. TEM images show that rTriBP NCs may also exhibit triangular 2D projections that are similar to the so-called tetrahedral NCs. Based upon these results, we conclude that the so-called tetrahedral NCs are predominantly terminated by {100} surface facets and most likely have the same shape as rTriBP NCs. These results highlight the need for multiple complementary techniques when assigning the shape and surface termination of NCs.

Santhiran, Anuluxan [Ames Laboratory (AMES), Ames,↗
DOE OSTI2021

High-Field One-Dimensional and Two-Dimensional 27Al Magic-Angle Spinning Nuclear Magnetic Resonance Study of ?-, d-, and ?-Al2O3 Dominated Aluminum Oxides: Toward Understanding the Al Sites in ?-Al2O3

Herein, a detailed analysis was carried out using high-field (19.9 T) 27Al magic-angle spinning (MAS) nuclear magnetic resonance (NMR) on three specially prepared aluminum oxide samples where the ?-, d-, and ?-Al2O3 phases are dominantly expressed through careful control of the synthesis conditions. Specifically, two-dimensional (2D) multiquantum (MQ) MAS 27Al was used to obtain high spectral resolution, which provided a guide for analyzing quantitative 1D 27Al NMR spectra. Six aluminum sites were resolved in the 2D MQ MAS NMR spectra, and seven aluminum sites were required to fit the 1D spectra. A set of octahedral and tetrahedral peaks with well-defined quadrupolar line shapes was observed in the ?-phase dominant sample and was unambiguously assigned to the ?-Al2O3 phase. The distinct line shapes related to the ?-Al2O3 phase provided an opportunity for effectively deconvoluting the more complex spectrum obtained from the d-Al2O3 dominant sample, allowing the peaks/quadrupolar parameters related to the d-Al2O3 phase to be extracted. The results show that the d-Al2O3 phase contains three distinct AlO sites and three distinct AlT sites. This detailed Al site structural information offers a powerful way of analyzing the most complex ?-Al2O3 spectrum. It is found that the ?-Al2O3 phase consists of Al sites with local structures similar to those found in the d-Al2O3 and ?-Al2O3 phases albeit with less ordering. Spin–lattice relaxation time measurement further confirms the disordering of the lattice. Collectively, this study uniquely assigns 27Al features in transition aluminas, offering a simplified method to quantify complex mixtures of aluminum sites in transition alumina samples.

Xu, Suochang↗
DOE OSTI2021

Melting rate correlation with batch properties and melter operating conditions during conversion of nuclear waste melter feeds to glasses

The rate of conversion of nuclear waste melter feed to glass is affected by the selection of melter feed materials and by melter design and operation. The melting rate correlation (MRC) is an equation that relates the glass production rate with two types of variables: (1) feed and melt properties: conversion heat, cold-cap bottom temperature, and glass melt viscosity; and (2) melter design and operation parameters: melter geometry, melter operating temperature, and gas bubbling rate. The MRC shows good agreement for an extended melting-rate data set of high-level waste (HLW) melter feeds and a data set generated for low-activity waste (LAW) melter feeds. Laboratory observation of heated melter feed samples is often used to assess the cold-cap bottom temperature of HLW melter feeds (moderately foaming feeds), but this technique appears inadequate for LAW melter feeds (vigorously foaming feeds). For LAW feeds, an adequate assessment of the cold-cap bottom temperature was achieved using evolved gas analysis, which allows identification of the collapse of primary foam for oxidized feeds. This assessment shows that the cold-cap bottom temperature for vigorously foaming LAW feeds is higher than that for moderately foaming HLW feeds. When the results of MRC are compared, LAW feeds are generally less sensitive to the bubbling rate and melt viscosity, and more sensitive to the cold-cap bottom temperature than HLW feeds. The MRC qualifies as a promising tool to support the selection of melter feed materials and melter operating conditions, which is determined from expensive independent scaled melter experiments, and sophisticated mathematical models.

Lee, Seung Min↗
DOE OSTI2021

Learning Management System User Requirements for the National Nuclear Security Administration's International Nuclear Safeguards Engagement Program

The National Nuclear Security Administration's (NNSA) International Nuclear Safeguards Engagement Program (INSEP) is considering investing in new tools that would allow the program to support its partner states from a distance. At the same time, the program is considering approaches that would allow several organizations, including NNSA, IAEA, national laboratories and contractor staff, to collaborate in the development and maintenance of instructional content. Software systems known as Learning Management Systems (LMSs) might represent a mechanism through which INSEP could accomplish these goals (collaborative development and remote support). To assess the usefulness of an LMS, INSEP has specified its needs for delivering online training and compared those needs to the capability of a range of LMSs. This comparison will allow INSEP to determine whether an LMS would be a useful tool and may set the stage for a "make-buy" decision in the future. The study team concluded that INSEP's content development and delivery needs align well with the capabilities of the leading LMSs on the market today and that that INSEP performance requirements allow for a customized approach using existing training portals that are already available to NNSA. Additional work would be required to specify the desired processes for developing online training and outreach materials, structuring the databases, specifying the data that should be collected, and detailing the desired system reports and documentation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2026

Dark Matter-Induced Nuclear De-Excitation at SBND with Ab Initio Nuclear Theory

We explore the sensitivity of the Short-Baseline Near Detector (SBND) experiment to light dark matter using MeV-scale electromagnetic activity. Inelastic scattering of dark matter with argon nuclei can excite nuclear states that subsequently de-excite via the emission of MeV-scale photons, producing localized low-energy "blip" signatures in a liquid argon time projection chamber. We perform state-of-the-art ab initio nuclear calculations, including all relevant argon excited states with energies up to 18 MeV, to provide reliable predictions for these signals. After accounting for relevant backgrounds, we find that SBND can probe previously unexplored regions of parameter space for light dark matter.

Dutta, Bhaskar [Bucharest, IFIN-HH; Texas A-M] (OR↗
DOE OSTI2020

Capture of Iodine from Nuclear-Fuel-Reprocessing Off-Gas: Influence of Aging on a Reduced Silver Mordenite Adsorbent after Exposure to NO/NO 2

Iodine radioisotopes released during nuclear fuel reprocessing must be removed from the off-gas stream before discharge. One promising material for iodine capture is reduced silver mordenite (Ag 0 Z). Nevertheless, the adsorbent’s capacity will degrade, or age, over time when the material is exposed to other off-gas constituents. Though the overall impact of aging is known, the underlying physical and chemical processes are not. To examine these processes, Ag 0 Z samples were prepared and aged in 2% NO 2 in dry air and in 1% NO in N 2 gas streams at 150 °C for up to six months. Aged samples were then characterized using scanning electron microscopy, X-ray diffraction, Raman spectroscopy, and X-ray absorption spectroscopy. These techniques show that aging involves two overarching processes: (i) oxidation of the silver nanoparticles present in Ag 0 Z and (ii) migration of oxidized silver into the mordenite’s inner network. Silver on the nanoparticle’s surface is oxidized through adsorption of O 2 , NO, and NO 2 . Additionally, Raman spectroscopy and X-ray absorption spectroscopy indicate that nitrates are the primary products of this adsorption. Most of these nitrates migrate into the interior of the mordenite and exchange at framework binding sites, returning silver to its unreduced state (AgZ). The remaining nitrates exist at a persistent concentration without aggregating into bulk-phase AgNO 3 . X-ray absorption spectroscopy results further indicate that iodine adsorption occurs on not just Ag 0 Z but also on AgZ and a portion of the nitrates in the system. AgZ adsorbs a sizable quantity of iodine early in the aging process, but its capacity drops rapidly over time. For well-aged samples, nitrates are responsible for up to 95% of mordenite’s iodine capacity. Overall, these results have enhanced our understanding of the aging process in silver mordenite and are expected to guide the development of superior adsorbents for the capture of radioactive iodine from reprocessing off-gas.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Coupling of CTF and RELAP5-3D Within an Enhanced Fidelity Nuclear Power Plant Simulator

A robust and accurate multiphysics engineering simulator is being developed to model the core behavior and system response of pressurized water reactors. This simulator relies on the NESTLE and CTF computer codes to model the neutronics and thermal hydraulics (TH), respectively, inside the core on a nodal scale and on the Reactor Excursion and Leak Analysis Program—Three Dimensional (RELAP5-3D) to model the entire nuclear steam supply system. The RELAP5-3D model includes highly detailed nodalization and multidimensional flow modeling throughout the vessel. Previously, pin-resolved data generated via the Virtual Environment for Reactor Analysis core simulator were used to improve the accuracy of the NESTLE core predictions. The engineering simulator being developed as part of this work uses the 3KEYMASTER platform to couple the enhanced NESTLE model to a nodal-fidelity CTF model to balance run time with accuracy; NESTLE provides node-dependent powers to CTF, and CTF provides node-dependent coolant densities and fuel temperatures to NESTLE.An overlapping domain approach is used for the core TH in which RELAP5-3D provides core boundary conditions based on the system response and CTF provides a node-dependent coolant heating rate to the RELAP5-3D core solution. In the preliminary TH demonstration discussed in this paper, CTF and RELAP5-3D provided similar steady-state core predictions, indicating the hydraulic compatibility between the codes, as well as reasonable and expected behavior under hypothetical transient conditions. This provides an initial step in ongoing efforts toward a robust, multiscale TH/neutronics engineering simulator capability.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Low-Power Nuclear Heating Tests of UN Fuel Particles in Hydrogen Environment for Nuclear Thermal Propulsion

Recently, there has been a reemergence of interest within the space-exploration community regarding nuclear thermal propulsion (NTP) for interplanetary travel. NTP, as conceptualized, is a compact propulsion source, is relatively light because there is no need for an oxidizing agent and has a very high specific impulse compared to traditional forms of propulsion. These factors would reduce first-leg orbital-rocketry costs (by the source’s low weight and volume) and decrease overall travel time for astronauts with higher transit speeds. Idaho National Laboratory was provided bare, uncoated, and tungsten-coated uranium nitride fuel particles as part of a preliminary investigation. The fuel was fabricated by BWX Technologies and irradiated at the Massachusetts Institute of Technology research reactor. X-ray computed tomography and scanning electron microscopy and associated chemical analysis techniques were performed on these particles at Idaho National Laboratory. Both coated and uncoated forms were examined in the as-fabricated and as-irradiated conditions. The tungsten coating was found to be intact following the irradiation, indicating positive attributes for performance under these low-power-irradiation conditions. The irradiation of uncoated particles resulted in nitrogen enrichment at the edge of the particle.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Editorial: Using high energy density plasmas for nuclear experiments relevant to nuclear astrophysics

Thermonuclear reaction rates and nuclear processes have traditionally been explored by means of accelerator experiments, which are difficult to execute at conditions relevant to nucleosynthesis. High energy density (HED) plasmas generated using lasers, such as the inertial confinement fusion (ICF) platform, more closely mimic astrophysical environments in several ways, including with thermal distributions of reacting ions as opposed to mono-energetic ions impinging on a cold target; stellar-relevant plasma temperatures and densities; and neutron flux densities not found anywhere else on earth. The most extreme conditions can currently be achieved at the National Ignition Facility (NIF) laser in the US, where densities of 10 3 g/cm 3 and neutron fluxes up to 5∙10 27 neutrons/cm/s have been demonstrated over a time period of a few tens of picoseconds. The HED platform is emerging as an interesting complement to accelerator experiments.

charged-particle-induced reactions↗
DOE OSTI2020

Fueling Nuclear Research at MFC: The Environmental Backbone of Nuclear Operations

The National Environmental Policy Act (NEPA) review guidelines are an essential part of the approval process of any construction or modification being done at Idaho National Laboratory (INL). The Material and Fuels Complex (MFC) Environmental team is responsible for writing and reviewing Environmental Impact Statements (EISs), Environmental Assessments (EAs), Environmental Compliance Permits (ECPs), Air Permitting Applicability Determinations (APADs), and other NEPA compliance documentation. This documentation allows for innovation in MFC research by permitting the introduction of new laboratory equipment, research facilities, and materials for researchers to use in their experiments. Without the work of the Environmental team, nuclear research and operations at MFC would not be possible.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗