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DOE OSTI2021

Modeling of the Molten Salt Reactor Experiment with SCALE

A SCALE model was developed for the Molten Salt Reactor Experiment (MSRE) benchmark that was recently added to the International Handbook of Evaluated Reactor Physics Benchmark Experiments. This SCALE model served as a basis for criticality calculations and nuclear data sensitivity and uncertainty analyses with the Monte Carlo code Shift and the TSUNAMI computational capabilities in the SCALE code system. The focus of this work is the assessment of the impact of nuclear data on the calculated eigenvalue results in support of the discussion of differences between the calculated and the experimental eigenvalue result. The differences in the eigenvalues obtained using the ENDF/B-VII.0, ENDF/B-VII.1, and ENDF/B-VIII.0 nuclear data libraries cover a relatively small range of ~230 pcm. Since eigenvalue sensitivity of the MSRE is dominated by the neutron multiplicity and neutron capture of 235 U and elastic scattering in graphite, relevant changes in the ENDF/B libraries for nuclear reactions (such as carbon capture) that caused large differences in other graphite-moderated systems did not have a significant impact. Propagation of nuclear data uncertainty results in an eigenvalue uncertainty of ~700 pcm with the major contributors being 235 U neutron multiplicity, graphite elastic scattering, and 7Li neutron capture. All calculations resulted in large differences of ~2000 pcm in eigenvalue compared to the benchmark experimental value. Several potential contributors to this difference—including uncertainties and gaps in the knowledge of the material, geometry, and nuclear data—were identified. Simplified models of the full MSRE core were developed, and similarity assessments were conduced with the full MSRE core model. It was found that simplified models can serve as adequate surrogates of the full-core model such that they can be used for performing selected nuclear data performance assessments with a lower computational burden.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Efficiency Studies of Fast Neutron Tracking Using MCNP

Fast neutron identification and spectroscopy is of great interest to nuclear physics experiments. Using the neutron elastic scattering, the fast neutron momentum can be measured. Wang and Morris introduced the theoretical concept that the initial fast neutron momentum can be derived from up to three consecutive elastic collisions between the neutron and the target, including the information of two consecutive recoil ion tracks and the vertex position of the third collision or two consecutive elastic collisions with the timing information. Here, we also include the additional possibility of measuring the deposited energies from the recoil ions. In this paper, we simulate the neutron elastic scattering using the Monte Carlo N-Particle Transport Code (MCNP) and study the corresponding neutron detection and tracking efficiency. The corresponding efficiency and the scattering distances are simulated with different target materials, especially natural silicon (92.23%28Si, 4.67%29Si, and 3.1%30Si) and helium-4 (4He). The timing of collision and the recoil ion energy are also investigated, which are important characters for the detector design. We also calculate the ion traveling range for different energies using the software, “The Stopping and Range of Ions in Matter (SRIM)”, showing that the ion track can be most conveniently observed in 4He unless sub-micron spatial resolution can be obtained in silicon.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Ab initio leading order effective potential for elastic proton scattering based on the symmetry-adapted no-core shell model

Calculating microscopic optical potentials for elastic scattering at intermediate energies from light nuclei in an ab initio fashion within the Watson expansion has been established within the last few years. Based on the Watson expansion of the multiple scattering series, we employ a nonlocal translationally invariant nuclear density derived within the symmetry-adapted no-core shell model (SA-NCSM) framework from a chiral next-to-next-to-leading order (NNLO) nucleon-nucleon interaction and the very same interaction for a consistent full-folding calculation of the effective (optical) potential for nucleon-nucleus scattering for medium-heavy nuclei. The leading order effective (optical) folding potential is computed by integrating over a translationally invariant SA-NCSM one-body scalar density, spin-projected momentum distribution, and the Wolfenstein amplitudes 𝐴, 𝐶, and 𝑀. The resulting nonlocal potentials serve as input for a momentum space Lippmann-Schwinger equation. In the SA-NCSM, the model space is systematically up-selected using Sp⁡(3,ℝ) symmetry considerations. For the light nucleus of 6 He, we establish a systematic selection scheme in the SA-NCSM for scattering observables. Then, we apply this scheme to calculations of scattering observables, such as differential cross sections, analyzing powers, and spin rotation functions for elastic proton scattering from 20 Ne and 40 Ca in the energy regime between 65 and 200 MeV, and compare to available data. Furthermore, our calculations show that the leading order effective nucleon-nucleus potential in the Watson expansion of multiple scattering theory obtained from an up-selected SA-NCSM model space describes 40 Ca elastic scattering observables reasonably well to about 60 degrees in the center-of-mass frame, which coincides roughly with the validity of the NNLO chiral interaction used to calculate both the nucleon-nucleon amplitudes and the one-body scalar and spin nuclear densities.

Ab initio calculations↗

DOE OSTI2026

Transverse Kinematic Imbalance in MicroBooNE's New nue CC0pi Measurements

Neutrino-nucleus cross section measurements require accurate modelling of neutrino interactions. Neutrino beams are not monoenergetic, and the energy of each interaction must instead be modelled using nuclear interaction assumptions. This introduces significant systematic uncertainty into cross section measurements. Effects such as Fermi motion, nuclear correlations, and final-state interactions (FSI) smear the underlying quasi-elastic scattering signal, making it difficult to disentangle genuine quasi-elastic kinematics from nuclear effects across the full range of interaction channels (QE, MEC, RES, DIS) probed in these measurements. Transverse Kinematic Imbalance (TKI) variables, such as $\delta p_T$ and $\delta \alpha_T$, probe this same phase space by exploiting the fact that the incoming neutrino has zero transverse momentum ($\vec{p}_T^{\,\nu} = 0$). Any measured transverse imbalance in the final state therefore arises from nuclear effects rather than from uncertainty in the incident neutrino energy, allowing cross section measurements to select a phase space that is rich in quasi-elastic-like events with minimal contamination from FSI and other nuclear effects, independent of energy reconstruction. Recent unfolded MicroBooNE cross section measurements of electron-neutrino charged-current interactions with zero pions and at least one proton ($\nu_e$ CC0$\pi$, 1eNp0$\pi$) show that several leading nuclear interaction generators (including GENIE variants, NuWro, GiBUU, and NEUT) reproduce the differential cross section in electron energy reasonably well, but consistently struggle to describe the differential cross section in the cosine of the leading proton's angle, yielding lower $p$-values across all seven generators tested. This tension points to a more fundamental, kinematics-driven disagreement between data and generators that is not visible in energy-only cross section observables. This is precisely the regime TKI variables are designed to probe. Following previous TKI cross section measurements with muon-neutrino data in MicroBooNE, this poster presents the case for extending the TKI framework to electron-neutrino cross section measurements as a next step to isolate and characterize the source of the observed generator tension in proton kinematics.

Burridge, Jessica [U. Manchester (main)] (ORCID:00↗

DOE OSTI2025

Neutron Scattering Cross Sections: (n,n′), (n,n′γ), and (n,γ) Measurements (Final Technical Report)

This technical report discusses the outcomes from a grant to the University of Dallas in collaboration with the University of Kentucky, the United States Naval Academy and Mississippi State University to measure neutron cross sections and to provide educational opportunities in nuclear science for undergraduate and graduate students and postdoctoral scholars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Space-Dependent Calculation of the Multiplicity Moments for Shells With the Inclusion of Scattering

In recent work, we extended the methodology of multiplicity counting in nuclear safeguards by elaborating the one-speed stochastic transport theory of the calculation of the so-called multiplicity moments, i.e., the factorial moments of the number of neutrons emitted from a fissile item, following a source event from an internal neutron source [spontaneous fission and (α; n) reactions]. Calculations were made for solid spheres and cylinders, with the source being homogeneously distributed within the item. Recent measurements of the Rocky Flats Shells during the Measurement of Uranium Subcritical and Critical (MUSIC) campaign conducted by Los Alamos National Laboratory and assisted by the University of Michigan inspired us to extend the model to spherical shell geometry with a point source in the middle of the central cavity. Comparison of the calculated results with the experimental ones indicated that accounting for fission as the only neutron reaction (the standard procedure in the point model, adapted also in our work so far) was not sufficient for reaching good agreement with measurements. The model was therefore extended to include elastic scattering into the one speed formalism, whereas the effect of inelastic scattering was accounted for in an empirical way. After these extensions, good agreement was found between the calculated and the measured values. The paper describes the extension of the theory and provides concrete quantitative results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

The Baghdad Atlas: A relational database of inelastic neutron-scattering (n,n ' γ) data

A relational database has been developed based on the original (n,n'γ) work carried out by A. M. Demidov et al., at the Nuclear Research Institute in Baghdad, Iraq (Demidov et al., 1978) for 105 independent measurements comprising 76 elemental samples of natural composition and 29 isotopically-enriched samples. The information from this Atlas includes: γ-ray energies and relative intensities; nuclide and level data corresponding to the residual nucleus and meta data associated with the target sample that allows for the extraction of the flux-weighted (n,n'γ) cross sections for a given transition relative to a defined value. The optimized angular-distribution-corrected fast-neutron flux-weighted partial γ-ray cross section for the production of the 846.8-keV 21+→0gs+γ-ray transition in 56Fe, determined to be $\langle$σγ$\rangle$=143(29) mb, is used for this purpose. However, different values for the adopted cross section can be readily implemented to accommodate user preference based on revised determinations of this quantity. The Atlas (n,n'γ) data has been compiled into a series of CSV-style ASCII data sets and a suite of Python scripts have been developed to build and install the database locally. The database can then be accessed directly through the SQLite engine, or using alternative methods such as the Jupyter Notebook Python-browser interface. Several examples exploiting different interaction methodologies are distributed with the complete software package.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1996

Light ion components of the galactic cosmic rays: Nuclear interactions and transport theory

Light nuclei are present in the primary galactic cosmic rays (GCR) and are produced in thick targets due to projectile or target fragmentation from both nucleon and heavy induced reactions. In the primary GCR, He-4 is the most abundant nucleus after H-1. However, there are also a substantial fluxes of H-2 and He-3. In this paper we describe theoretical models based on quantum multiple scattering theory for the description of light ion nuclear interactions. The energy dependence of the light ion fragmentation cross section is considered with comparisons of inclusive yields and secondary momentum distributions to experiments described. We also analyze the importance of a fast component of lights ions from proton and neutron induced target fragementation. These theoretical models have been incorporated into the cosmic ray transport code HZETRN and will be used to analyze the role of shielding materials in modulating the production and the energy spectrum of light ions.

Cucinotta, F. A.↗

DOE OSTI2021

Assessment of Modeling and Nuclear Data Needs for Active Neutron Interrogation

This document is the primary deliverable for a scoping study proposed to DOE National Laboratory Announcement Number LAB 19-2114 in the NNSA research area. The study supports user applications employing active neutron interrogation by providing a science plan to improve the modeling capability and the nuclear data that radiation transport codes use. Users rely on the accuracy of the elastic scattering and non-elastic cross-sections spanning thermal energies to 14 MeV (and higher in some cases) for modeling the neutron transport through complex geometries of materials potentially composed of many elements. While the elastic scattering cross-section data are accepted for all commonly occurring elements, the non-elastic cross-section data and the associated emission data include reaction channels that require attention. The study focused on the non-elastic reactions that emit secondary, also known as prompt, gammas with the premise that many users would benefit from improved modeling of these reactions. Many users develop material assay technologies based upon gamma signatures from radiative capture, inelastic scattering, and reactions on low-Z isotopes emitting multiple particles, so the nuclear data gaps, modeling deficiencies, and recommendations for addressing the shortfalls were assessed for these reactions. Fission gammas were excluded from this study because there are other efforts underway to address known shortfalls. Follow-on efforts that successfully execute the recommendations will tangibly improve to the ability to model gamma signatures and backgrounds for user applications, such as controlled substance detection, oil-well logging, and space exploration.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Final Design of a New Pulsed-Neutron Die-Away Experimental Testbed for Thermal Scattering Law Benchmarks (PNDA) (IER-501 CED-2)

This report presents the final design (CED-2) of IER-501, a testbed for pulsed-neutron die-away (PNDA) experiments at Lawrence Livermore National Laboratory (LLNL). The PNDA experiments will be high-quality benchmarks that serve to optimize and validate thermal neutron scattering laws (TSLs), which are high-priority nuclear data for the Department of Energy’s Nuclear Criticality Safety Program (NCSP). This CED-2 was guided by experimental results gathered from a prototype experimental set-up rather than with detailed simulations as is typically done for criticality experiments. The report presents the PNDA design and its equipment, and it documents the methodology used to postprocess the measured data. It discusses how experimental configurations influenced the decay-constant eigenvalue, or the integral parameter, of the experiment. The studied variations included the distance from the target to the generator, the orientation of the generator relative to the box, the orientation of the target to the generator, the effect of HDPE lining in the shielding box, the settings of the generator, and finally the benefits of using a low-scatter facility. From these results, a final configuration for the target, detectors, shielding box, and neutron generator was chosen. Two factors particularly influenced the chosen configuration: the reproducibility of the experiment’s geometry for benchmark modeling, and the minimization of measured neutrons scattered off the shielding box.

42 ENGINEERING↗

DOE OSTI2024

Understanding interfacial crystallization dynamics on carbon fiber reinforced polypropylene composite manufacturing

Reinforcing polymers with discontinuous fibers improves mechanical properties, such as strength and stiffness, and in some cases achieve isotropic properties, rendering them suitable for various engineering applications. Matrix materials are generally highly engineered thermosets (e.g. crosslinked epoxies), bonded to the fiber periphery by proprietary surface and sizing chemistries. Semicrystalline thermoplastic matrices are less utilized due to poor fiber-matrix bonding resulting in inefficient interfacial load-transfer in reinforced composites. However, flexibility with melt-processing or molding conditions can be leveraged to promote non-covalent interfacial bonding between matrix and fiber via crystallization of the matrix onto fiber surface. In the present study, we utilize a co-mingle chopped carbon and isotactic polypropylene fibers to form isotropic composites, tailoring interfacial immobilized matrix or interphase morphology to optimize performance through precise control of thermal processing/molding windows. Calorimetry and optical microscopy were employed to investigate the impact of carbon fiber at various volume fractions (10, 20, and 30 %) on isotactic polypropylene crystallization and mechanical performance. Variations in mechanical properties correspond to the structural evolution of the interfacial region and are correlated to underlying microstructural attributes using wide-angle X-ray scattering, thermal analysis, and low-field nuclear magnetic resonance spectroscopy. These results provide a practical framework for the manufacturing of thermoplastic matrix composites. In conclusion, the results presented provide a guide for the strategic optimization of interphase design, showcasing tailorable tensile strengths which outperform any isotactic polypropylene carbon fiber composites previously reported in literature.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Inelastic Neutron Spectra of Uranium Tetrafluoride Hydrate, UF 4 (H 2 O) 2.5

Uranium tetrafluoride hydrate (UFH) is formed by immersing anhydrous UF4 under water for 12 h. UFH is therefore clearly a chemical species of environmental concern, as anhydrous UF4 is an intermediate uranium form in the nuclear fuel cycle. We use inelastic neutron scattering (INS) to probe the full vibrational spectra of UFH and its deuterated analogue in an effort to improve the fundamental understanding of its vibrational spectra. Coupled with density functional theory (DFT) calculations, the first for this compound, and full spectral modeling, we generate the complete vibrational spectra of UFH and compare them to prior optical spectroscopic results. In particular, the combination of DFT with INS allows us to identify multiple distinct chemical environments in the water bending and OH stretching regions. Whereas the water molecules directly bound to the U atoms execute OH stretching around 3600 cm –1 , a second class of H-bonded waters vibrate below 3000 cm –1 , an indicator of strong H bonding. In addition, a class of librational water modes are observed between 400 and 900 cm–1, which themselves can be separated in energy according to their chemical environments. Furthermore, measurements presented herein directly assist in the assignment of certain spectral features in the infrared spectrum and will inform future investigations of UFH for environmental or forensics purposes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning

Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear contribution to stopping power, i.e., elastic scattering between atoms, is well understood in the literature, the route for gathering data on the electronic contribution has for decades remained costly and reliant on many simplifying assumptions, including that materials are isotropic. We establish a method that combines time-dependent density functional theory (TDDFT) and machine learning to reduce the time to assess new materials to hours on a supercomputer and provide valuable data on how atomic details influence electronic stopping. Our approach uses TDDFT to compute the electronic stopping from first principles in several directions and then machine learning to interpolate to other directions at a cost of 10 million times fewer core-hours. We demonstrate the combined approach in a study of proton irradiation in aluminum and employ it to predict how the depth of maximum energy deposition, the “Bragg Peak,” varies depending on the incident angle—a quantity otherwise inaccessible to modelers and far outside the scales of quantum mechanical simulations. The lack of any experimental information requirement makes our method applicable to most materials, and its speed makes it a prime candidate for enabling quantum-to-continuum models of radiation damage. The prospect of reusing valuable TDDFT data for training the model makes our approach appealing for applications in the age of materials data science.

36 MATERIALS SCIENCE↗

DOE OSTI2021

The phase diagram of ultra quantum liquids

In this paper, we discuss the dependence of the phase diagram of a hypothetical isotope of helium with nuclear mass less than 4 atomic mass units. We argue that with decreasing nucleus mass, the temperature of the superfluid phase transition (about 2.2 K in real 4 He) increases, while that of the liquid-gas critical point (about 5.2 K in real 4 He) decreases. We discuss various scenarios that may occur when the two temperatures approach each other and the order parameters of the superfluid and the liquid-gas phase transitions interact with each other. The simplest scenario, in which both order parameters become critical at particular values of the nuclear mass, temperature, and pressure, can be ruled out through on an analysis of the Landau theory. We argue that in the most likely scenario, as the nuclear mass decreases, first, a tricritical point appears on the line separating the superfluid and the normal fluid phase, then the critical point disappears under the first-order part of superfluid phase transition line, and in the end the tricritical point disappears. The last change in the phase diagram occurs when the two-body scattering length crosses zero, which corresponds to the nuclear mass of about 1.55 u. We develop a quantitative theory that allows one to determine the phase diagram in the vicinity of this point. Lastly, we discuss several ways to physically realize such liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Neutrino energy reconstruction from semi-inclusive samples

We study neutrino-nucleus charged-current reactions on finite nuclei for the situation in which an outgoing muon and a proton are detected in coincidence, {\it i.e.,} we focus on semi-inclusive cross sections. We limit our attention to one-body current interactions (quasielastic scattering) and assess the impact of different nuclear effects in the determination of the neutrino energy. We identify the regions in phase space where the neutrino energy can be reconstructed relatively well, and study whether the cross section in those regions is significant. Our results indicate that it is possible to filter more than 50\% of all events according to the muon and proton kinematics, so that for the DUNE and T2K fluxes the neutrino energy can be determined with an uncertainty of less than 1\% and 3\%, respectively. Furthermore, we find that the reconstructed neutrino energy does not depend strongly on how one treats the final-state interactions and is not much affected by the description of the initial state. On the other hand, the estimations of the uncertainty on the neutrino energy show important sensitivity to the modeling of the initial state.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Constraints on the onset of color transparency from quasielastic 12 C ⁡(𝑒,𝑒′⁢𝑝) up to 𝑄 2 = 14.2 (GeV/𝑐) 2

Quasielastic scattering on 12 C ⁡(𝑒,𝑒′⁢𝑝) was measured in Hall C at Jefferson Lab for spacelike four-momentum transfer squared 𝑄 2 in the range of 8–14.2(GeV/𝑐) 2 with proton momenta up to 8.3GeV/𝑐. The experiment was carried out in the upgraded Hall C at Jefferson Lab. It used the existing high-momentum spectrometer and the new super-high-momentum spectrometer to detect the scattered electrons and protons in coincidence. The nuclear transparency was extracted as the ratio of the measured yield to the yield calculated in the plane wave impulse approximation. Additionally, the transparency of the 1⁢𝑠 1/2 and 1⁢𝑝 3/2 shell protons in 12 C was extracted, and the asymmetry of the missing momentum distribution was examined for hints of the quantum chromodynamics prediction of color transparency. Furthermore, all of these results were found to be consistent with traditional nuclear physics and inconsistent with the onset of color transparency.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

IER-501 CED-3b: Experiment Execution Summary for the Pulsed-Neutron Die-Away Experimental Testbed for Thermal Scattering Law Benchmarks (PNDA)

This report summarizes the experiments done for IER-501, a testbed for pulsed-neutron die-away (PNDA) experiments at Lawrence Livermore National Laboratory (LLNL). The PNDA experiments were conducted in two separate two-day campaigns: one campaign for high-density polyethylene and another for Lucite. All experiments were performed at Lawrence Livermore Laboratory. They will become high-quality benchmarks that serve to optimize and validate thermal neutron scattering laws (TSLs), which are high priority nuclear data for the Department of Energy’s Nuclear Criticality Safety Program (NCSP). The report presents the PNDA design and its equipment, and it documents the experimental die-away curves. It presents the characterization measurements that have been performed to-date. Importantly, mass spectrometry measurements to determine sample impurities were not yet completed. These will be included in the final benchmark. The report gives the fitted decay constants for the die-away curves of each target sample. It also provides the data for the die-away curves in the appendices. The HDPE experiments examined twelve targets of varying size. The Lucite measurements included ten targets of varying size. Experimenters in the campaign were Daniel Siefman, William Zywiec, and Ruby Araj.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Hunting Sub-GeV Dark Matter with Diamonds and Magnetic Microcalorimeters Principle

This project is to study feasibility of a new concept for the sub-GeV dark matter (DM) detection using diamond crystals and magnetic microcalorimeters (MMCs). Diamond crystals are made of low mass carbon constituent that maximize kinetic energy of nuclear recoils from sub-GeV DM scattering due to their relatively similar masses. MMC is employed as a sensitive phonon sensor to measure athermal phonons that are produced by DM scattering in diamond crystals with 100 ns timing resolution and ~10 eV energy resolution. MMC’s fast timing resolution allows high precision phonon pulse shape analysis to separate out unwanted background or noise signals in the low energy region at E < 1 keV. Especially, the low energy excess (LEE) problems have been reported in the dark matter detection community and the proposed diamond-MMC detector might be able to provide important information to understand the origins of LEE signals in DM detectors. In this project a diamond-MMC detector has been built for proof-of-concept experiments and athermal phonon collection efficiencies have been investigated for single crystal and poly-crystal chemical-vapour-diamonds (SC and PC CVDs) as well as reference sapphire crystals are tested in the same geometries to quatify athermal phonon propagation and their collection to the MMC phonon sensors. Athermal phonon collection efficiencies and their lifetime in the diamond and sapphire crystals are successfully measured in the same geometry and experimental setup for comparison. SC CVD crystals exhibit poorer performance than the sapphire reference crystals in athermal phonon collection, while the PC CVD crystal exhibit better result than the sapphire. PC CVD with MMC phonon sensors would be feasible for sub GeV DM detection.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗