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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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DOE OSTI2025

Sierra/SolidMechanics, ITAR Users Guide (V.5.24): Addendum for Shock Capabilities

This is an addendum to the Sierra/SolidMechanics 5.24 User’s Guide that documents additional capabilities available only in alternate versions of the Sierra/SolidMechanics (Sierra/SM) code. These alternate versions are enhanced to provide capabilities that are regulated under the U.S. Department of State’s International Traffic in Arms Regulations (ITAR) export control rules. The ITAR regulated codes are only distributed to entities that comply with the ITAR export control requirements. The ITAR enhancements to Sierra/SM include material models with an energy-dependent pressure response (appropriate for very large deformations and strain rates) and capabilities for blast modeling. This document is an addendum only; the standard Sierra/SolidMechanics 5.24 User’s Guide should be referenced for most general descriptions of code capability and use.

42 ENGINEERING↗
DOE OSTI2025

Finite-Geometry Corrections for Neutron Scattering Cross Section Measurements

In this report, we describe the corrections necessary for neutron scattering cross section measurements in experiments which use finite-geometry scattering samples. A new Geant4 based framework was developed to calculate these corrections which has been benchmarked against a well-measured test case. This framework also calculates the outgoing neutron energy dependence of the correction factors, which is crucial when resolving individual final states in the scatterer is not possible.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Preliminary Activation Wire Analysis for the POKER Experiment Flattop Irradiation

Activation foils, or in this case wires, are commonly deployed to critical experiments at the Na tional Criticality Experiments Research Center (NCERC) to provide additional neutron diagnostics and provide additional energy-dependent responses to tie back to neutronic and/or multi-physics simulations.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2023

A fast Monte Carlo cell-by-cell simulation for radiobiological effects in targeted radionuclide therapy using pre-calculated single-particle track standard DNA damage data

Introduction: We developed a new method that drastically speeds up radiobiological Monte Carlo radiation-track-structure (MC-RTS) calculations on a cell-by-cell basis. Methods: The technique is based on random sampling and superposition of single-particle track (SPT) standard DNA damage (SDD) files from a “pre-calculated” data library, constructed using the RTS code TOPAS-nBio, with “time stamps” manually added to incorporate dose-rate effects. This time-stamped SDD file can then be input into MEDRAS, a mechanistic kinetic model that calculates various radiation-induced biological endpoints, such as DNA double-strand breaks (DSBs), misrepairs and chromosomal aberrations, and cell death. As a benchmark validation of the approach, we calculated the predicted energy-dependent DSB yield and the ratio of direct-to-total DNA damage, both of which agreed with published in vitro experimental data. We subsequently applied the method to perform a superfast cell-by-cell simulation of an experimental in vitro system consisting of neuroendocrine tumor cells uniformly incubated with 177 Lu. Results and discussion: The results for residual DSBs, both at 24 and 48 h post-irradiation, are in line with the published literature values. Our work serves as a proof-of-concept demonstration of the feasibility of a cost-effective “in silico clonogenic cell survival assay” for the computational design and development of radiopharmaceuticals and novel radiotherapy treatments more generally.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

The Reaction of HO2 and CH3O2: CH3OOH Formed from the Singlet Electronic State Surface

High-level coupled-cluster calculations in combination with two-dimensional master equation simulations were used to study the HO2 + CH3O2 reaction, which plays an important role in the oxidation of methane and hydrocarbons in the Earth’s atmosphere and low-temperature combustion. The main reaction pathways taking place on the lowest-lying triplet and singlet potential energy surfaces (PES) were characterized. Interestingly, methyl hydroperoxide (CH3OOH), the sole product, could be produced from both the triplet and singlet PESs, with a ratio of roughly 9:1. Formaldehyde is not made as a primary product, but can be formed via secondary chemistry. The formation of methyl tetraoxide (MTO) from the singlet PES is unimportant. The calculated reaction rate coefficients were found to be practically pressure-independent for p ≤ 760 Torr and can be given by k(T)=2.75×10−13×e+1.75 kcal mol−1/RT (in cm3/s), an expression useful for kinetics modeling over the range T = 200–800 K. The rate constant has a slight negative Arrhenius energy dependence of about −1.75 kcal mol–1, falling about a factor of 30 from 200 K to 800 K.

2DME↗
DOE OSTI2023

SNM Radiation Signature Classification Using Different Semi-Supervised Machine Learning Models

The timely detection of special nuclear material (SNM) transfers between nuclear facilities is an important monitoring objective in nuclear nonproliferation. Persistent monitoring enabled by successful detection and characterization of radiological material movements could greatly enhance the nuclear nonproliferation mission in a range of applications. Supervised machine learning can be used to signal detections when material is present if a model is trained on sufficient volumes of labeled measurements. However, the nuclear monitoring data needed to train robust machine learning models can be costly to label since radiation spectra may require strict scrutiny for characterization. Therefore, this work investigates the application of semi-supervised learning to utilize both labeled and unlabeled data. As a demonstration experiment, radiation measurements from sodium iodide (NaI) detectors are provided by the Multi-Informatics for Nuclear Operating Scenarios (MINOS) venture at Oak Ridge National Laboratory (ORNL) as sample data. Anomalous measurements are identified using a method of statistical hypothesis testing. After background estimation, an energy-dependent spectroscopic analysis is used to characterize an anomaly based on its radiation signatures. In the absence of ground-truth information, a labeling heuristic provides data necessary for training and testing machine learning models. Supervised logistic regression serves as a baseline to compare three semi-supervised machine learning models: co-training, label propagation, and a convolutional neural network (CNN). In each case, the semi-supervised models outperform logistic regression, suggesting that unlabeled data can be valuable when training and demonstrating value in semi-supervised nonproliferation implementations.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2024

Multiwavelength Investigation of γ-Ray Source MGRO J1908+06 Emission Using Fermi-LAT, VERITAS and HAWC

This paper investigates the origin of the γ-ray emission from MGRO J1908+06 in the GeV–TeV energy band. By analyzing the data collected by the Fermi Large Area Telescope, the Very Energetic Radiation Imaging Telescope Array System, and High Altitude Water Cherenkov, with the addition of spectral data previously reported by LHAASO, a multiwavelength study of the morphological and spectral features of MGRO J1908+06 provides insight into the origin of the γ-ray emission. The mechanism behind the bright TeV emission is studied by constraining the magnetic field strength, the source age, and the distance through detailed broadband modeling. Both spectral shape and energy-dependent morphology support the scenario that inverse Compton emission of an evolved pulsar wind nebula associated with PSR J1907+0602 is responsible for the MGRO J1908+06 γ-ray emission with a best-fit true age of T = 22 ± 9 kyr and a magnetic field of B = 5.4 ± 0.8 μG, assuming the distance to the pulsar d PSR = 3.2 kpc.

Gamma-ray astronomy↗
DOE OSTI2024

Synchrotron-driven Instabilities in Relativistic Plasmas of Arbitrary Opacity

Recent work has shown that synchrotron emission from relativistic plasmas leads the electron distribution to form an anisotropic ring in momentum space, which can be unstable to both kinetic and hydrodynamic instabilities. Fundamental to these works was the assumption that the plasma was optically thin, allowing all emitted radiation to escape. Here, we examine the behavior of these instabilities as the plasma becomes more optically thick. To do this, we extend a recently developed Fokker–Planck operator for synchrotron emission and absorption in mildly relativistic plasmas to ultrarelativistic plasmas. For a given set of plasma parameters, photons emitted by higher-energy electrons tend to be higher frequency, and thus more easily escape the plasma. As a result, the ratio of the photon emission rate (radiative drag) to absorption rate (radiative diffusion) for a given electron is extremely energy dependent. Given this behavior, we determine the critical parameters that control the opacity, and show how the plasma gradually transitions to become more isotropic and stable at higher opacity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Evolution of the Heliotail Lobes over a Solar Cycle as Measured by IBEX

Energetic neutral atom (ENA) measurements by IBEX reveal that the heliotail comprises an energy-dependent multilobe structure. We examine the heliotail evolution over 11 yr of IBEX observations covering a full solar cycle (SC). We find the following: (1) The heliotail structure persists over the entire SC, comprising three ENA-enhanced and two ENA-suppressed lobes. (2) Lobe sizes and locations are generally stable but exhibit variations in ENA fluxes driven by the SC. (3) Lobe centers follow a cyclic behavior over multiple SC phases, indicating direct signatures of slow and fast solar wind (SW) interactions in the inner heliosheath (IHS). (4) The tilted plane passing through the port–starboard lobes' centers oscillates in latitude but maintains its tilt from the ecliptic plane, likely a consequence of the interstellar magnetic field draping around the heliosphere. (5) The transition of the central heliotail from a single lobe at ~1.1 keV to two lobes above ~2 keV is SC-dependent and directly reflects the IHS plasma properties, i.e., when ENA fluxes from fast SW from the polar coronal holes change over time. (6) The central lobe exhibits a substructure that is enhanced and offset from the downwind direction, possibly indicating an asymmetric ENA emission or an asymmetry in the parent plasma distribution. These results reveal the general stability of the heliotail structure over time and distinct variations in individual lobes' properties in relation to the SC phases. Furthermore, results show the effects of multiple SC phases in the tail, reflecting different ENA travel times and source histories.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Novel Relaxation Time Approximation: A Consistent Calculation of Transport Coefficients with QCD-inspired Relaxation Times

We use a novel formulation of the relaxation time approximation to consistently calculate the bulk and shear viscosity coefficients using QCDinspired energy-dependent relaxation times and phenomenological thermal masses obtained from fits to lattice QCD thermodynamics. The matching conditions are conveniently chosen to simplify the computations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

QED radiative corrections to neutrino-nucleon elastic scattering

Neutrino oscillation experiments at accelerator energies aim to establish CP violation in the neutrino sector by measuring the energy-dependent rate of $\nu_e$ appearance and $\nu_\mu$ disappearance in a $\nu_\mu$ beam. Extracting the correct oscillation rate demands control over QED radiative corrections at the percent level. Focusing on the critical charged-current neutrino-nucleon scattering process, we show that the cross section factorizes into two pieces. The first piece depends on hadron structure but is universal for $\nu_e$ and $\nu_\mu$, and hence constrained by high-statistics $\nu_\mu$ data. The second piece is nonuniversal and suffers large logarithm enhancements, but is computed to high precision using renormalization group improved perturbation theory. Our results provide a missing ingredient for the robust interpretation of current NOvA and T2K experiments, and can be applied to future experiments such as DUNE and HyperK.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Measurement of ( n, γ ) cross section of 90 Zr [Abstract]

The isotopes of Zr with A = [90, 91, 92, 94] make up more than 97% of naturally occurring Zr and are important to many nuclear applications such as nuclear reactors. One of the attractive qualities of naturally occurring Zr isotopes is that they have a low σγ/σt ratio at most neutron energies, such that they improve the neutron economy in reactors by preferentially scattering neutrons rather than absorbing them. This same quality also presents a challenge to measuring the capture cross section, σγ, of Zr isotopes. The ENDF/B-VIII.0 library has a relative uncertainty of approximately 10-20% for incident neutron energies < 0.1 MeV, and uncertainty greater than 20% for energies > 0.1 MeV for the majority of natural Zr isotopes. This motivated the Nuclear Criticality Safety Program (NCSP) to embark on a campaign to accurately measure and evaluate these isotopes of Zr. Here we will show energy-dependent neutron capture cross section measurements for the first enriched sample to be measured: 90 Zr. The measurements of isotopically enriched samples are being carried out at the Geel Electron Linear Accelerator (GELINA) facility of the Joint Research Center - Geel (JRC-Geel) of the European Union. As isotopic enrichment is a costly process we are careful not to activate any of the samples, as this may hinder future radiation-sensitive measurements. The activation analysis is presented in a report by Brown et al.. Once we were satisfied that the Zr samples would not be activated by the measurements, the 90 Zr sample was fabricated at Oak Ridge National Laboratory (ORNL) and shipped to GELINA. The dimensions of the cylindrical sample are approximately 0.12 cm thick and a radius of 2.5 cm. Since 90 Zr is not chemically reactive to air, bare metallic samples were employed. The sample was measured at a flight path (FP) length of 60 m, using four C 6 D 6 detectors on FP14. The final paper will include experimental details and measured cross section data for 90 Zr compared to current evaluated nuclear data libraries.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

Evaluation of the GaAs displacement damage metric using updated nuclear data

The emerging use of the physics-based athermal recombination-corrected displacement per atom (arc-dpa) model for the displacement damage efficiency has motivated a re-evaluation of the historical empirically-derived GaAs damage response function with the purpose of highlighting needs for future analytical and experimental work. The 1-MeV neutron damage equivalence methodology used in the ASTM E-722 standard for GaAs has been re-evaluated using updated nuclear data. This yielded a higher fidelity representation of the GaAs displacement kerma and, through the use of the refined PKA recoil energy-dependent damage efficiency model, an updated 1-MeV(GaAs) displacement damage function. This re-evaluation included use of the Norgett-Robinson-Torrens (NRT) model for an updated threshold treatment, rather than the sharp-threshold Kinchin-Pease model used in the current ASTM standard. The underlying nuclear data evaluations have been updated to use the ENDF/VIII.0 {sup 75}As and TENDL-2019 {sup 71}Ga/{sup 69}Ga evaluations. The displacement kerma and 1-MeV-equivalent damage responses were calculated using a modified NJOY-2016 code which allowed for refinements in some of the damage models. This paper shows that an updated displacement damage function, based upon the latest nuclear data, is consistent with the experimental data used to develop the current ASTM E-722 GaAs standard. Using a double ratio approach to compare the available experimental data with the calculated response, the average legacy double ratio was found to be 0.97 ± 0.05 and the average updated double ratio was found to be 0.94 ± 0.05. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2024

Detailed Characterization of CZT Detector Response for Improved Coded-Aperture Imaging Performance

Gamma-ray imaging is a powerful method for locating and quantifying sources of radiation. The coded-aperture technique demonstrates superior angular resolution in comparison to other methods (e.g., Compton reconstruction). In this method, a mask constructed of highly attenuating material encodes the scene as a shadow pattern on a position-sensitive detector; this pattern can then be used to recreate the origin(s) of incident radiation. This is typically done through convolution of the mask and shadow patterns. Iterative methods which attempt to reconstruct the observed shadow pattern using a weighted combination of simulated patterns may also be employed. In either case, errors in event position reconstruction due to detector imperfections alter the shadow pattern and will therefore degrade system performance and may introduce imaging artifacts. These effects can be mitigated with a detailed understanding of such errors – allowing for the generation of representative simulations that include the errors and/or correction of raw imager data to remove the errors. We present a calibration process for a commercially available cadmium zinc telluride (CZT) gamma imager which provides a comprehensive characterization of the spatial and energy dependence of event reconstruction. By illuminating a mask featuring a regular grid of pinholes with a calibration source, the localized response of the detector can be measured with fine granularity. These local responses are combined to generate a full detector response map which can be used to distort simulations in a manner that is representative of the observed detector data. Details of the calibration procedure and an assessment of the impact of its end products on the performance of iterative imaging methods will be presented.

Ziock, Klaus-Peter↗
DOE OSTI2023

Impact of the Electronic Properties of Chalcogenide Ligands in their Complexation with Uranyl Nitrate Complexes

The idea of covalency being directly correlated with selectivity in f-element separations has gained attention over the years. However, “covalency” as a concept is still under debate as it is not an experimental nor quantum mechanical observable. Regardless, covalency along with ionicity are still the main concepts used to explain the nature of the chemical bond of coordination complexes. Another concept that has gained the attention in the separations community is the hard-soft acid-base (HSAB) theory, which favors soft-donor ligands having the potential to increase selectivity for actinides (An) over the lanthanides (Ln) due to their ability to engage more effectively f-electrons in covalent interactions. However, it has been shown that while using softer donor ligands in fact increased orbital mixing and covalency with the actinides, it compromises the strength of the interaction owing to a decrease in the metal-ligand electrostatic interactions.1 Herein, we study the electronic structure of different types of chalcogenide ligands (LE, E = O, S, Se), their interaction with the uranyl ion, and their complexation free energies. Surprisingly, contrary to the expected order of covalency, i.e. An–LSe > An–LS > An–LO, our results suggest that the degree of covalency and associated complexation free energies depend on the nature of the coordinating moiety rather than solely on the directly coordinated atom. 1) Sadhu, Biswajit, and Michael Dolg. Enhancing actinide (III) over lanthanide (III) selectivity through hard-by-soft donor substitution: exploitation and implication of near-degeneracy-driven covalency. Inorganic Chemistry, 2019, 58, 9738 – 9748.

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

Conceptual Design of Neutron Sensor Qualification Device

The Advanced Sensors and Instrumentation Program at Idaho National Laboratory has been formulating strategies to qualify sensors for use in nuclear environments, particularly in irradiation experiments and advanced reactors. When qualifying neutron sensors for use in high-temperature environments, the wide range of neutron flux levels and representative energy spectra presents significant challenges. This paper discusses the development of the Neutron Sensor Qualification Device (NQD), which is designed to test neutron sensors in high temperature controlled environments with known neutron spectra, addressing the spatial and spectral complexities of neutron fluxes in reactor cores. The proposed NQD will be situated in the exposure room at the Armed Forces Radiobiology Research Institute, thus affording a unique capability to expose sensors to high neutron and gamma fluxes. To achieve thermal control, the device will utilize a radiation-hardened tube furnace, accommodating multiple sensors and neutron activation dosimetry wires. Titanium, iron, and cobalt dosimeter wires are chosen from the American Society for Testing and Materials and International Reactor Dosimetry and Fusion File libraries as references for providing energy-dependent fluence measurements. The design ensures precise sensor positioning to minimize mutual shielding and flux perturbation, which are evaluated via Monte Carlo N particle Transport Code (MCNP) simulations. These simulations have informed the development of guidelines on sensor placement within the NQD. The NQD is essential to the qualification of neutron sensors for advanced reactor technologies. It enables controlled testing of a statistically significant number of sensors, thereby supporting assessments of sensor performance across various neutron flux levels and temperatures. This paper highlights the detailed planning for the NQD prototype, along with its inaugural irradiation (scheduled for fiscal year [FY] 2025). The results from this initial testing will be fundamental in evaluating the device’s performance and establishing measurement uncertainty for in-pile neutron sensor measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

AGC-4 As-Run Uncertainty Analysis

The concept of measuring neutron flux (or fluence rate) with activation foils has existed since the late 1940s and is a well-used methodology. Activation foils are selected for their unique isotopic cross sections that create reaction products with desirable properties: relatively simple radioactive decay scheme, measurable quantities of gamma-rays or betas, and half-lives appropriate for the irradiation and decay durations of the experiment. The activation materials, deemed flux wires, fluence wires, dosimeters, or flux foils, are fabricated to have a mass appropriate for the irradiation as well so the measurement using a radiation detector following the irradiation is sufficient but not overwhelming in terms of total activity. Activation measurement results are expressed in terms of reaction rate, which can then be used to “adjust” the neutron spectrum. The Advanced Graphite Creep (AGC)-4 experiment contained 26 flux wire packages, each containing an iron and a niobium wire inside a vanadium capsule. For all stackup positions, the value of fast to thermal neutrons is higher than expected, but the total neutron fluence is near the predicted value of ~2 x 1022 n/cm2. As compared to the predicted neutron spectrum, there are four takeaways in the results as compared to the predicted ATR irradiation: 1) Additional fast (fission) neutrons present, 2) Spectrum hardening due to temperature, 3) Spectrum hardening due to container attenuation, 4) Total neutron fluence is close to predicted values. Since the neutron energy spectrum is a key parameter when attributing neutron damage in materials, the adjusted energy-dependent spectrum and the total neutron fluence results from the dosimeters can be incorporated for future calculations.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Temperature dependence of the energy band gap in ZrTe 5 : Implications for the topological phase

Using Landau level spectroscopy, we determine the temperature dependence of the energy band gap in zirconium pentatelluride (ZrTe 5 ). We find that the band gap reaches E g = (5±1) meV at low temperatures and increases monotonously when the temperature is raised. So this implies that ZrTe 5 is a weak topological insulator, with non-inverted ordering of electronic bands in the center of the Brillouin zone. Our magneto-transport experiments performed in parallel show that the resistivity anomaly in ZrTe 5 is not connected with the temperature dependence of the band gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗