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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Delayed Neutron Precursor Group Parameter and Spectra Generation from Fast Fission of 235U in SCALE

Delayed neutron precursor (DNP) group data are important for modeling reactor dynamics. Although the data for individual DNPs have been developed over time, the DNP group data present in the Evaluated Nuclear Data Files (ENDF) have not been updated in the past 20 years. In this work, we use SCALE to recreate the Godiva experiment that was used to generate the original DNP group structure for fast fission of 235U. However, each DNP is modeled using up-to-date data, and the results are then converted into a newly updated group structure. This conversion uses an iterative linear least squares solver to minimize chi-squared. The approaches used in this work also enable energy spectrum generation and uncertainty tracking. The method used in this paper for fast 235U fission DNP group structure updating can be applied to different energies and fissile nuclides. Demonstration of the uncertainty tracking in reactor kinetics and dynamics simulations is shown using point reactor kinetics simulations. Results show that there are data discrepancies between the International Atomic Energy Agency database and data used in ORIGEN, which are currently being fixed. Results also show that the proposed method for group spectra generation performs well.

Seifert, Luke [University of Illinois]↗
DOE OSTI2020

Cooperative Research and Development Agreement (CRADA) NFE-18-07194 with TerraPower LLC (Final Report)

Because of the potential economic and safety benefits of the molten salt reactor (MSR) concept, development of several designs has been initiated around the world over the past decade. New international nuclear safeguards needs and verification challenges are likely to arise because of the commercial interests in MSRs and the number of MSR design variants. As a result, work was undertaken to explore the cross-cutting issues specific to the application of international nuclear safeguards (i.e., safeguards) to liquid-fueled molten salt reactors (LFMSRs). Through a public-private partnership, a report was developed that focuses on the TerraPower Molten Chloride Fast Reactor (MCFR) design that has received a funding award from the US Department of Energy (DOE), Office of Nuclear Energy. The report is intended to provide a preliminary analysis for a safeguards-by-design (SBD) effort to inform designers about how safeguards could be applied to LFMSRs by the International Atomic Energy Agency (IAEA).Although the report specifically focuses on the TerraPower design, the conclusions are applicable to the main design features of LFMSRs and can be used to extrapolate how existing IAEA safeguards measures for other fuel cycle facilities can be appropriately applied or modified. The report evaluates the appropriate safeguards approaches for LFMSRs, presents existing safeguards inspection technologies are still valid for LFMSRs, and identifies new challenges that will require novel measurement instruments to meet verification standards of the IAEA and the international safeguards regime. This document summarizes the results of the work performed under the full report developed as part of the Cooperative Research and Development Agreement (CRADA). This summary does not contain any protected CRADA information and is intended for public release.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Nuclear Safeguards: Feature Extraction for Machine Learning Enrichment Analysis of UF 6 Cylinders

With the increasing international interest in using nuclear material as sources of energy, comes the growing concern that we may see an increase in proliferation threats. Uranium hexafluoride (UF 6 ) is used in the nuclear fuel cycle for uranium enrichment. Inspectors from the International Atomic Energy Agency (IAEA) monitor the enrichment levels of UF 6 stored in transportation cylinders, to ensure the enrichments match that of a facility operator’s declarations. However, only a characteristic subset of UF 6 cylinders can be measured by inspectors from the IAEA during these inspections. In turn, the inspector may not identify a cylinder whose enrichment levels do not match the facility declarations. Therefore, our team attempts to develop a machine learning network that could determine the enrichment percentage of cylinders as they enter and exit facilities. The machine learning model must be robust against spectral variations due to factors that are internal and external to the UF 6 cylinder. Such factors include but are not limited to the speed and distance of the moving vehicle, cylinder type, cylinder orientation, and fill level. Many features in the spectral continuum can be used to identify and correct for some of these variations. As a consequence, the model must extract numerous features in the continuum. We investigate new approaches in continuum subtraction to verify enrichment percentage: interpolation and extrapolation of lines at the notable characteristic spectral peaks. It was determined that there was no clear answer on which method proved superior, therefore the decision was made to implement both new methods into the current codebase. We currently rely on synthetic training and testing data to analyze the results and fine tune our models but hope to test the system on measured data soon.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
NASA NTRS1995

Accurate ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC

The XCN and XNC (X = F, Cl) isomers have been investigated using the CCSD(T) method in conjunction with correlation consistent basis sets. Equilibrium geometries, harmonic frequencies, anharmonic constants, fundamental frequencies, and heats of formation have been evaluated. Agreement with experiment for the fundamental frequencies is very good, even for nu(sub 2), for CICN, which is subject to a strong Fermi resonance with 2nu(sub 3). It is also shown that a second-order perturbation theory approach to solving the nuclear Schroedinger equation gives results in excellent agreement with essentially exact variational calculations. This is true even for nu(sub 2) of ClCN, provided that near-singular terms are eliminated from the perturbation theory formulas and the appropriate Fermi interaction energy matrix is then diagonalized. A band at 615/cm, tentatively assigned as the Cl-N stretch in ClNC in matrix isolation experiments, is shown not to be due to ClNC. Accurate atomization energies are determined and are used to evaluate accurate heats of formation (3.1 +/- 1.5, 33.2 +/- 1.5, 72.6 +/- 1.5, and 75.9 +/- 1.5 kcal/mol for FCN, ClCN, FNC, and ClNC, respectively). It is expected that the theoretical heats of formation for FCN, FNC, and ClNC are the most accurate available.

Lee, Timothy J.↗
DOE OSTI2024

Demonstration and Verification of Thermo-Mechanical Bowing in a Limited Free-Bow SFR Concept Using MOOSE

Core bowing due to thermal gradients and irradiation induced swelling and creep introduces significant reactivity feedback effects in liquid metal-cooled fast spectrum reactors. During startup, normal operations, and transient events, differential thermal and flux gradients cause expansion, creep, and swelling, which results in bowing in preferential directions depending on local material properties and load-pad and restraint-ring design. The bowing phenomenon produces negative reactivity during accident conditions provided the restraint system has been properly designed to optimally guide the deformation outwards in the active core region. Under the Department of Energy Nuclear Energy Advanced Modeling and Simulation program, a Multiphysics Object Oriented Simulation Environment (MOOSE)-based multiphysics approach to model core bowing is being developed. The present work expands on previous modeling of simpler International Atomic Energy Agency (IAEA) verification problems with these tools by modeling IAEA Verification Problem 4, which involves a symmetric sector of a reactor core with ducted assemblies undergoing differential thermal expansion due to thermal gradients bowing outward with duct-to-duct contact. This model is available on the National Reactor Innovation Center Virtual Test Bed repository. This example was verified against benchmark participant results, which includes bowing deformation evaluation and duct-to-duct interactions at load pads with mechanical contact.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Mapping the scattered family tree of fission neutrons

A statistically predicted tendency for neutrons produced inside fission reactors to form in clusters can cause asymmetrical energy production that is counterbalanced, at least in part, by the spontaneous fission of radioactive material in the reactor. This neutron-clustering effect theory has been demonstrated in a nuclear reactor for the first time and was described in an article published by Los Alamos National Laboratory. The findings of a study supported by the Department of Energy’s Nuclear Criticality Safety Program, funded through the National Nuclear Security Administration, and carried out in collaboration with two French nuclear agencies—the Institute for Radiological Protection and Nuclear Safety (IRSN) and the Atomic Energy Commission (CEA)—could improve reactor safety and lead to more accurate simulations, according to LANL. The team found that a complete die-off was avoided in the small reactor because spontaneous fission—nuclear splitting of radioactive material inside reactors that is not caused by direct impact from a fission neutron—creates more neutrons. The balance of fission chain reactions and spontaneous fission lessens the impact of energy bursts created by clustering neutrons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2012

Atomic Data for the CHIANTI Database

The CHIANTI spectral code consists of an atomic database and a suite of computer programs to calculate the optically thin spectrum of astrophysical objects and to carry out spectroscopic plasma diagnostics. The database includes atomic energy levels, wavelengths, radiative transition rates, collisional excitation, ionization and recombination rate coefficients, as well as data to calculate free-free, free-bound and two-photon continuum emission. In recent years, we have been pursuing a program to calculate atomic data for ions whose lines have been observed in astrophysical spectra but have been neglected in the literature, and to provide CHIANTI with all the data necessary to predict line intensities. There are two types of such ions: those for which calculations are available for low-energy configurations but not for high-energy configurations (i.e., C-like, N-like, O-like systems), and ions that have never or only seldom been studied. This poster will summarize the current status of this project and indicate the future activities .

Bhatia, Anand K.↗
NASA NTRS1990

Reaction and electronic excitation in crossed-beams collisions of low-energy O(3P) atoms with H2O and CO2

Collisions of low-energy (5-20 eV), ground-state oxygen atoms with H2O and CO2 in a crossed-beams geometry lead to chemical reaction in the case of H2O to produce OH (A2Sigma+ - X2Pi) emissions; and to inelastic electronic excitation in the case of CO2 to produce CO2 flame bands. Species identifications are made through known wavelengths and emission intensities in the range 300-400 nm. The measured difference in threshold energies for the two processes confirm the channels involved. These are the first measurements in this energy range of optical emissions through collisions of fast neutral species.

Orient, O. J.↗
NASA NTRS1994

Atomic Oxygen Treatment for Non-Contact Removal of Organic Protective Coatings from Painting Surfaces

Current techniques for removal of varnish (lacquer) and other organic protective coatings from paintings involve contact with the surface. This contact can remove pigment, or alter the shape and location of paint on the canvas surface. A thermal energy atomic oxygen plasma, developed to simulate the space environment in low Earth orbit, easily removes these organic materials. Uniform removal of organic protective coatings from the surfaces of paintings is accomplished through chemical reaction. Atomic oxygen will not react with oxides so that most paint pigments will not be affected by the reaction. For paintings containing organic pigments, the exposure can be carefully timed so that the removal stops just short of the pigment. Color samples of Alizarin Crimson, Sap Green, and Zinc White coated with Damar lacquer were exposed to atomic oxygen. The lacquer was easily removed from all of the samples. Additionally, no noticeable change in appearance was observed after the lacquer was reapplied. The same observations were made on a painted canvas test sample obtained from the Cleveland Museum of Art. Scanning electron microscope photographs showed a slight microscopic texturing of the vehicle after exposure. However, there was no removal or disturbance of the paint pigment on the surface. It appears that noncontact cleaning using atomic oxygen may provide a viable alternative to other cleaning techniques. It is especially attractive in cases where the organic protective surface cannot be acceptably or safely removed by conventional techniques.

Rutledge, Sharon K.↗
DOE OSTI2022

Multiphysics FISPACT-II and TENDL-2019 simulation: neutron-induced damage metrics

Nuclear interactions can be the source of atomic displacement, irradiation-induced defects and transmutation in structural materials. Such quantities are derived from, or can be correlated to, nuclear kinematic simulations of primary atomic energy distributions spectra and the quantification of the numbers of secondary defects produced per primary as a function of the available recoils, residual and emitted, energies. Recoil kinematics of neutral, residual, gas, proton, alpha particle emissions are now more rigorously treated based on recent, complete and enhanced nuclear data parsed in state-of-the-art processing tools. Defect production metrics are the starting point in the complex problem of correlating and simulating the behaviour of materials under irradiation, as experimental information is rare or scattered. Detailed, segregated primary knock-on-atom metrics are now becoming available as the starting point of further simulation processes of isolated and clustered defects in material lattices. This allows more materials, lattices, neutron incident energy ranges, and irradiation conditions to be explored with sufficient data to adequately cover both standard and novel applications and materials: the broader reactor applications landscape. The damage metrics of of materials are systematically explored under typical but different reactor's type environment. The inventory code FISPACT-II combined with the enhanced nuclear data forms of the TENDL-2019 libraries allow one to not only calculate dpa from mostly scattering events but to also properly predict gas production, nuclear heating and transmutation under the same conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

The proton charge radius

Nucleons (protons and neutrons) are the building blocks of atomic nuclei and are responsible for more than 99% of the visible matter in the Universe. Despite decades of efforts in studying its internal structure, there are still a number of puzzles surrounding the proton such as its spin and charge radius. Accurate knowledge about the proton charge radius is not only essential for understanding how QCD works in the nonperturbative region but also important for bound state QED calculations of atomic energy levels. It also has an impact on the Rydberg constant, one of the most precisely measured fundamental constants in nature. This review examines the latest situation concerning the proton charge radius in light of the new experimental results from both atomic hydrogen spectroscopy and electron-scattering measurements, with particular focus on the latter. Further, theoretical backgrounds and recent developments concerning the determination of the proton charge radius using different experimental techniques are also presented. Upcoming experiments are discussed, and the deuteron charge radius puzzle is mentioned at the end.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Electrically driven photon emission from individual atomic defects in monolayer WS 2

Quantum dot–like single-photon sources in transition metal dichalcogenides (TMDs) exhibit appealing quantum optical properties but lack a well-defined atomic structure and are subject to large spectral variability. Here, we demonstrate electrically stimulated photon emission from individual atomic defects in monolayer WS 2 and directly correlate the emission with the local atomic and electronic structure. Radiative transitions are locally excited by sequential inelastic electron tunneling from a metallic tip into selected discrete defect states in the WS 2 bandgap. Coupling to the optical far field is mediated by tip plasmons, which transduce the excess energy into a single photon. The applied tip-sample voltage determines the transition energy. Atomically resolved emission maps of individual point defects closely resemble electronic defect orbitals, the final states of the optical transitions. Inelastic charge carrier injection into localized defect states of two-dimensional materials provides a powerful platform for electrically driven, broadly tunable, atomic-scale single-photon sources.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

DOE Challenges and Opportunities Associated with Accountable Nuclear Material Needs for Development and Commercialization of Fusion Nuclear Energy

Fusion energy represents a transformative opportunity to deliver a safe, plentiful, and carbon-free source of reliable primary power. In recent years, fusion research and development have accelerated significantly, particularly within the US, driven by decades of foundational public investment. Notably, in 2024 the US Department of Energy (DOE) established a comprehensive Fusion Energy Strategy aimed at collaborating with industry partners to enable the deployment of fusion power plants and grid integration by the 2030s. This strategy is chiefly implemented through the DOE Office of Science (SC) Fusion Energy Sciences program. This project was initiated to identify potential approaches for the Office of Environment, Safety, and Health (NA-ESH-12) within DOE’s National Nuclear Security Administration to begin engagement with the fusion community on future accountable material needs. The goal of the project is to inform and influence the supply of and demand for accountable nuclear materials as fusion energy is developed and commercialized. NA-ESH-12 must proactively engage with the fusion community regarding the production and management of accountable nuclear materials. Given the complexity and scale of materials required for research, pilot projects, and eventual commercial reactors, early coordination is vital. The project’s objective is to provide insights that will shape the supply and demand landscape for critical nuclear materials, ensuring that DOE is prepared to effectively support fusion energy development and commercialization. In FY 2025, an initial limited review was conducted to identify the status of the fusion energy community’s progress toward full-scale energy production and the need for accountable nuclear material. This included communications with SC, NA-ESH-12, Savannah River National Laboratory, and Oak Ridge National Laboratory, and attending the Rutgers University–sponsored Supply Chain Workshop: Scaling the Fusion Industry and the International Atomic Energy Agency’s Ninth DEMO Programme Workshop. The review to date indicates that the amounts of tritium, lithium-6, and deuterium required by the fusion industry will be dependent on fuel type, breeding technology, blankets, and R&D improvements. One concern is that the commercial sector does not have a sufficient supply chain to meet the demand for development and commercialization for fusion energy production. The supply and demand estimates for these materials should be routinely reviewed as fusion technologies mature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory

Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Select Proliferation Studies on TRISO-fueled, Heat-Pipe-cooled Microreactors

Nuclear microreactors carry the potential to open up new markets for the nuclear industry, as their expected cost competitiveness in non-traditional market segments (e.g., mines, military bases, extraterrestrial surfaces, and remote areas), and their inherent safety features make them deployable when other power sources are unavailable or difficult to exploit. For countries that have not traditionally participated in nuclear power, microreactors represent a clean energy solution [1]. However, their use, especially in non-weapons states, may entail challenges in terms of maintaining international nuclear safeguards [2]. Furthermore, the deployment locations where microreactors may prove most cost competitive would be difficult to access by state and International Atomic Energy Agency (IAEA) inspectors [3]. In addition to the isolated nature of potential deployment sites, the low-power characteristic of microreactors suggests that numerous microreactors would need to be deployed to meet energy demands. That, coupled with the unique physics of many current microreactor designs, opens up a new area of research with respect to nonproliferation and safeguards concerns [2]. Whereas traditional facilities are inspected as isolated cases when looking for signs of diversion or misuse; microreactors may need to be assessed in the context of the entire fleet to which they belong. International safeguards necessitate timely detection of any significant quantities (SQs) of material that are being diverted (e.g., 1 SQ of special nuclear material diverted over the course of a 1-year period) [4]. For low-enriched uranium, the IAEA defines 1 SQ as corresponding to 75 kg of 235U. The purpose of the present paper is to explore the detectability threshold for material diversion in microreactors by relying on critical control drum angles, excess reactivity, and the reactor lifetime as the selected operational parameters. For this assessment, a heat-pipe-cooled microreactor was regarded as the base design. While the conclusions reached in this paper are not readily extendable to the design of actual microreactors, the analysis herein enables conclusions to be drawn regarding the level of accuracy needed for reference calculations in order to detect diversion scenarios by utilizing the selected operational parameters (i.e., mainly control drum angles, critical insertion angle, and the reactor lifetime).

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRSDate not supplied

Accelerating the Deployment of Space-Based Quantum Sensors

Quantum sensors rely on quantum mechanical properties, such as wave-particle duality, atomic energy levels, or entanglement, to measure physical, optical, or electromagnetic information from a target. Examples include Rydberg sensors, nitrogen-vacancy magnetometers, HOM (Hong-Ou-Mandel) interferometers, and SQUIDs (Superconducting Quantum Interference Devices). In general, as quantum sensors rely on interrogation at the atomic and photonic level rather than on classical mechanical measurements, these technologies promise advantages over their traditional counterparts in sensitivity, accuracy, and SWaP (Size, Weight, and Power). Conceptually, the use of quantum sensors unlocks the new phenomenology of sensor entanglement. While an ultra-low TRL (Technology Readiness Level) prospect for most sensor types, multi-sensor entanglement is a high risk, high reward strategy with a potential for exquisite sensitivity and SWaP improvements entirely inaccessible to classical sensors.

Grace Caroline Wusk↗
DOE OSTI2026

Lagrange-Remap strategy for multi-material fluid-solid simulations using compressive limiters

In the present work, the Lagrange-Remap strategy proposed in [1] is extended to multi-material fluid-solid simulations. Both hypo-elastic and hyper-elastic material models are considered to describe the mechanical behavior of the solids. In practice, the deviatoric stress tensor (for hypo-elastic materials) and the left Cauchy-Green tensor (for isotropic hyper-elastic materials) are remapped, while the use of compressive limiters effectively reduces numerical diffusion during the remapping step. The simplicity of this diffuse interface approach is emphasized in the context of multi-material fluid-solid simulations. A series of Lagrange-Remap test cases, involving both solids and fluids, are conducted and compared with reference Lagrangian simulations, demonstrating the robustness and accuracy of the overall numerical strategy.

Compressive limiters↗
DOE OSTI2023

Multifidelity Neural Network Formulations for Prediction of Reactive Molecular Potential Energy Surfaces

Here, this paper focuses on the development of multifidelity modeling approaches using neural network surrogates, where training data arising from multiple model forms and resolutions are integrated to predict high-fidelity response quantities of interest at lower cost. We focus on the context of quantum chemistry and the integration of information from multiple levels of theory. Important foundations include the use of symmetry function-based atomic energy vector constructions as feature vectors for representing structures across families of molecules and single-fidelity neural network training capabilities that learn the relationships needed to map feature vectors to potential energy predictions. These foundations are embedded within several multifidelity topologies that decompose the high-fidelity mapping into model-based components, including sequential formulations that admit a general nonlinear mapping across fidelities and discrepancy-based formulations that presume an additive decomposition. Methodologies are first explored and demonstrated on a pair of simple analytical test problems and then deployed for potential energy prediction for C 5 H 5 using B2PLYP-D3/6-311++G(d,p) for high-fidelity simulation data and Hartree–Fock 6-31G for low-fidelity data. For the common case of limited access to high-fidelity data, our computational results demonstrate that multifidelity neural network potential energy surface constructions achieve roughly an order of magnitude improvement, either in terms of test error reduction for equivalent total simulation cost or reduction in total cost for equivalent error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗