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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Benchmarking Monte Carlo codes for the modelling of low-energy neutron production target reactions

The increasing adoption of accelerator-based neutron sources (ABNS) for applications including neutron capture therapy (NCT) research has highlighted the need for accurate simulation tools. Precise modelling of the neutron production target is crucial to ensure that simulated predictions of neutron beam characteristics used for subsequent beam shaping assembly design are reliable. This work presents a comprehensive benchmarking of four widely-used Monte Carlo codes - Geant4, PHITS, FLUKA (CERN), and MCNP - for modelling low-energy neutron production target reactions. Using their recommended physics models and cross-section libraries, we evaluate each code’s performance in simulating four beam-target reactions: 7 Li(p,n) 7 Be, 9 Be(p,n) 9 B, 9 Be(d,n) 10 B, and C(d,n)N. Predictions of neutron yield, angular distributions, and energy spectra are compared against available thick target experimental data. Results show varying levels of agreement between the codes depending on the reaction type, energy range, and beam characteristics. Geant4, MCNP and PHITS are the overall best performing codes for the simulation of total neutron yield and yield in the forward direction across most reactions. Across energies where experimental benchmarks exist, inter-code discrepancies in total and forward-directed yield are typically 10 to 30%, with larger deviations at near-threshold incident ion energies. PHITS provides the best overall reproduction of experimental spectra, particularly for the 9 Be(p,n) 9 B reaction. Additionally, PHITS demonstrates superior computational performance for most reactions. These findings provide valuable guidance for ABNS design, highlighting the strengths and limitations of each code for the simulation of low-energy neutron production reactions.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Transport model predictions of 225 Ac production cross sections via energetic p, d and α irradiation of 232 Th targets

Monte Carlo transport codes PHITS and MCNP6 were used to calculate the production cross sections of 225,227 Ac, 227,229 Th, 223,225 Ra, and 229,230,231 Pa via the bombardment of a 232 Th target with energetic protons, deuterons, and α-particles. The incident projectile energies ranged between 10 and 800 MeV/nucleon. When possible, the predicted production cross sections were compared with the available experimental data and other predictions. Here, the degree of the codes’ abilities to match the measured data provides a qualitative assessment of the codes’ abilities to predict data from similar, but unmeasured, projectile/target systems. In addition, a comparison between calculated cross sections and data may provide insight into possible improvements in the physics models employed by those transport codes.

223Ra↗
DOE OSTI2025

Quantum magic and multipartite entanglement in the structure of nuclei

Motivated by the Gottesman-Knill theorem, we present a detailed study of the quantum complexity of p -shell and s d -shell nuclei. Valence-space nuclear shell-model wave functions generated by the code are mapped to qubit registers using the Jordan-Wigner mapping (12 qubits for the p shell and 24 qubits for the s d shell), from which measures of the many-body entanglement ( n -tangles) and magic (nonstabilizerness) are determined. While exact evaluations of these measures are possible for nuclei with a modest number of active nucleons, Monte Carlo simulations are required for the more complex nuclei. The broadly applicable Pauli-string I ̂ Z ̂ exact (PSIZe) Markov chain Monte Carlo (MCMC) technique is introduced to accelerate the evaluation of measures of magic in deformed nuclei (with hierarchical wave functions), by factors of ≈ 8 for some nuclei. Significant multinucleon entanglement is found in the s d shell, dominated by proton-neutron configurations, along with significant measures of magic. This is evident not only for the deformed states, but also for nuclei on the path to instability via regions of shape coexistence and level inversion. These results indicate that quantum-computing resources will accelerate precision simulations of such nuclei and beyond. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Data for "Which plant traits increase soil carbon sequestration? Empirical evidence from a long-term poplar genetic diversity trial"

This archive contains all data and code used by the following publication: Field, J. L., Sloan, B. P., Craig, M. E., Calloway, P., Ottinger, S. L., Mead, T., Abramoff, R. Z., Venegas, M. P., Chhetri, H. B., Haiby, K., Kalluri, U. C., Muchero, W., Schadt, C. W., & Mayes, M. A. (2025). Which plant traits increase soil carbon sequestration? Empirical evidence from a long-term poplar genetic diversity trial (p. 2025.02.17.638464). bioRxiv. https://doi.org/10.1101/2025.02.17.638464 Our analysis combined several soil and root data sets collected by Oak Ridge National Laboratory (ORNL) researchers/collaborators from the Clatskanie Poplar Common Garden in Clatskanie, OR by from 2009-2024. The raw data data files are located */02-data/01-raw/* which we harmonized using the codes in */01-codes/01-harmonize-clatskanie-data-pub.qmd*. The final processed data set used in the paper is found at */02-data/02-processed/clatskanie-c-fit-data.csv* and its columns are described in the table below.

Sloan, Brandon [ORNL] (ORCID:0000000316304271)↗
DOE OSTI2024

CG-Kit: Code Generation Toolkit for performant and maintainable variants of source code applied to Flash-X hydrodynamics simulations

CG-Kit is a new Code Generation tool-Kit that we have developed as a part of the solution for portability and maintainability for multiphysics computing applications. The development of CG-Kit is rooted in the urgent need created by the shifting landscape of high-performance computing platforms and the algorithmic complexities of a particular large-scale multiphysics application: Flash-X. To efficiently use computing resources on a heterogeneous node, an application must have a map of computation to resources and a mechanism to move the data and computation to the resources according to the map. Most existing performance portability solutions are focussed on abstracting the expression of computations so that a unified source code can be specialized to run on different resources. However, such an approach is insufficient for a code like Flash-X, which has a multitude of code components that can be assembled in various permutations and combinations to form different instances of applications. Similar challenges apply to any code that has composability, where a single specified way of apportioning work among devices may not be optimal. Additionally, use cases arise where the optimal control flow of computation may differ for different devices while the underlying numerics remain identical. This combination leads to unique challenges including handling an existing large code base in Fortran and/or C/C++, subdivision of code into a great variety of units supporting a wide range of physics and numerical methods, different parallelization techniques for distributed and shared memory systems and accelerator devices, and heterogeneity of computing platforms requiring coexisting variants of parallel algorithms. All of these challenges demand that scientific software developers apply existing knowledge about domain applications, algorithms, and computing platforms to determine custom abstractions and granularity for code generation. There is a critical lack of tools to tackle those problems. CG-Kit is designed to fill this gap by providing a user with the ability to express their desired control flow and computation-to-resource map in the form a pseudocode-like recipe. It consists of standalone tools that can be combined into highly specific and, we argue, highly effective portability and maintainability toolchains. Here we present the design of our new tools: parametrized source trees, control flow graphs, and recipes. The tools are implemented in Python. They are agnostic to the programming language of the source code targeted for code generation. In conclusion, we demonstrate the capabilities of the toolkit with two examples, first, multithreaded variants of the basic AXPY operation, and second, variants of parallel algorithms within a hydrodynamics solver, called Spark, from Flash-X that operates on block-structured adaptive meshes.

Algorithmic portability↗
DOE OSTI2024

Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS

The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended X-ray absorption spectroscopy (EXAFS) technique. How much of the same structural information is present in other complementary spectroscopic signals is not obvious. Here we use a machine learning approach to demonstrate that within theoretical models that accurately predict the EXAFS signal, the extended near-edge region does indeed contain the EXAFS-accessible structural information. We do this by exhibiting deep operator neural networks (DeepONets) that have learned the relationship between the extended and near edge portions of the X-ray absorption spectrum to predict the former from the latter. We find that we can accurately predict the EXAFS spectrum between 6 and 14 Å –1 from the first 6 Å –1 (≈100 eV) of the absorption spectrum of Cu 2 + substitutional defects in the Fe 3+ mineral hematite (α-Fe 2 O 3 ). This surprising finding implies that theoretical analyses of X-ray absorption spectra could be implemented that extract the same conclusions as high-quality EXAFS studies from spectra collected over a much smaller range of photon energies. This relaxes a host of experimental limitations related to the X-ray source and measurement sample, including collection time, minimum dopant concentration, source brilliance, and energy range. We describe the theoretical data sets and DeepONet construction and show that the resulting DeepONets produce EXAFS that recovers linear combination fits to experimental data with accuracy approaching the original ab initio calculations. We discuss the implications of our findings for minor constituent characterization and for understanding the information content of spectroscopic data more broadly, including how this approach might be applied to measured experimental spectra. In conclusion, to encourage similar efforts, the simulated X-ray spectra, machine learning, and fitting code are publicly available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Stochasticity in the Switching of Nanodisks for Probabilistic Computing

Stochasticity in magnetic nanodevices is an essential characteristic for harnessing these devices to computing based on population coding or the building blocks of probabilistic computing, p-bits. A magnetic tunneling junction (MTJ) consisting of a patterned magnetic element is considered a promising computing unit in the concept of artificial neurons and p-bits. A comprehensive understanding of the stochasticity in the switching of patterned magnetic elements is crucial for realizing MTJ-based probabilistic computing technology. In the present work, the stochastic behavior in the switching process of a perpendicularly magnetized Co/Pt disk within an array was directly observed utilizing full-field soft X-ray microscopy. Within 50 repeated hysteretic cycles, the stochastic magnetization switching of individual Co/Pt disks within disk arrays is identified. We found that the stochasticity in the magnetization switching of disks considerably depends on the disk size. The stochasticity initially decreases as the disk radius gets bigger from 125 to 375 nm (region I), then increases with further enlarging the disk size to 625 nm (region II). The variance of thermal fluctuation relevant to the disk size and the multilevel switching within a disk are severely involved in the observed size-dependent stochasticity. Furthermore, this work provides the way for controlling the stochasticity in the switching of nanopatterned elements, which is a key aspect of MTJ-based probabilistic computing.

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

Numerical demonstration of Biermann-generated magnetic fields in a laser-driven cylindrical implosion platform

We present two-dimensional radiation-magnetohydrodynamics FLASH simulations studying Biermann battery generated magnetic fields in a convergent geometry based on modifying an existing laser direct drive cylindrical implosion platform at Los Alamos National Laboratory. During the laser driven implosion, instabilities can arise as the target converges, and in a plasma, such instabilities can generate magnetic fields via the Biermann battery. After significant redesign (lowering the inner foam fill density, deceasing the ablator mass, and modifying the laser pulse), we demonstrate that magnetic fields reach strengths of many hundred kilogauss and persist over a nanosecond time scale. Such results pave the way for an experimental campaign for further code verification and validation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

A Code-Agnostic Driver Application for Coupled Neutronics and Thermal-Hydraulic Simulations

While the literature has numerous examples of Monte Carlo and computational fluid dynamics (CFD) coupling, most are hard-wired codes intended primarily for research rather than as standalone, general-purpose applications. In this work, we describe an open source application, ENRICO, that enables coupled neutronic and thermal-hydraulic simulations between multiple codes that can be chosen at runtime (as opposed to a coupling between two specific codes). The application has been designed such that the control flow logic, domain mapping, nonlinear fixed-point iteration, solution transfers, and convergence checks are all agnostic to the underlying physics solvers used. Special emphasis has also been placed on enabling efficient execution on distributed-memory computing environments. The transfer of solution fields between solvers is performed in memory rather than through filesystem I/O. Additionally, solvers can be configured to run on overlapping or disjoint sets of processes. To date, coupling with the OpenMC and Shift Monte Carlo codes, the Nek5000 CFD code, and a simplified heat diffusion and subchannel solver has been implemented in ENRICO. We present results for coupled simulations of a single light-water reactor fuel assembly based on the NuScale reactor using various combinations of the physics solvers. For this problem, the coupled simulations are shown to converge in about four Picard iterations. A comparison of the heat source and temperature distributions computed by ENRICO using OpenMC coupled with Nek5000 and Shift coupled with Nek5000 illustrates remarkable agreement between the codes.

42 ENGINEERING↗
DOE OSTI2023

ITS Version 6.7: The Integrated TIGER Series of Coupled Electron/Photon Monte Carlo Transport Codes User's Manual

ITS is a powerful software package permitting state-of-the-art Monte Carlo solution of linear time-independent coupled electron/photon radiation transport problems, with or without the presence of macroscopic electric and magnetic fields of arbitrary spatial dependence. Our goal has been to simultaneously maximize operational simplicity and physical accuracy. Through a set of preprocessor directives, the user selects one of the many ITS codes. The ease with which the make system is applied combines with an input scheme based on order-independent descriptive keywords that makes maximum use of defaults and internal error checking to provide experimentalists and theorists alike with a method for the routine but rigorous solution of sophisticated radiation transport problems. Physical rigor is provided by employing accurate cross sections, sampling distributions, and physical models for describing the production and transport of the electron/photon cascade from 1.0 GeV down to 1.0 keV. The availability of source code permits the more sophisticated user to tailor the codes to specific applications and to extend the capabilities of the codes to more complex applications. Version 6, the latest version of ITS, contains (1) improvements to the ITS 5.0 codes, and (2) conversion to Fortran 95. The general user friendliness of the software has been enhanced through memory allocation to reduce the need for users to modify and recompile the code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Inputs, Outputs and Plotting Scripts for paper Extending near-axis equilibria in DESC

Python scripts and outputs from the DESC and pyQSC/pyQIC codes used to create the results in the paper "Extending near-axis equilibria in DESC". The contained README file has the details of which scripts create which figures, as well as on what versions of the codes were used. The repo also contains python pickle (.p) files and .txt files with the data used to create each figure (which are used by the plotting scripts).

DESC↗
DOE OSTI2021

NuScale Pressure and Temperature Limits Methodology Using Finite Element Analysis

Per 10 CFR 50 Appendix G, the pressure-temperature (P-T) limits curves and minimum temperature must be established to provide adequate margins for ferritic pressure-retaining components of the reactor coolant pressure boundary; this is to protect against brittle failure during any normal operating conditions, including anticipated operational occurrences and system hydrostatic tests, to which the pressure boundary may be subjected over its service lifetime. Specifically, ASME Code Section XI Appendix G procedures must be used for P-T limits calculation considering the pressure and temperature at various operating transient conditions. However, the elastic fracture mechanics solutions in Section XI are only suitable for cylindrical reactor pressure vessel (RPV) beltline without geometric discontinuities. Hence, these solutions are not suitable for postulated flaws near the core support blocks attached to the NuScale RPV inside surface, which is part of the beltline. As a result, NuScale has used finite element analysis to calculate thermal stress and stress intensity factor for the postulated flaws. The solutions using finite-element analysis have been validated using the formulations for straight cylinders for both axial and circumferential flaws. In addition, special considerations are given to the RPV beltline nil-ductility transition temperature (RTNDT) due to neutron irradiation occurring at lower temperatures than conventional plants. The paper summarizes the methodology and finite-element models used to develop P-T limits curves for NuScale RPV at the end of its 60-year design life.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Impact of Polymicrobial Infection on Fitness of Streptococcus gordonii In Vivo

Pathogenic microbial ecosystems are often polymicrobial, and interbacterial interactions drive emergent properties of these communities. In the oral cavity, Streptococcus gordonii is a foundational species in the development of plaque biofilms, which can contribute to periodontal disease and, after gaining access to the bloodstream, target remote sites such as heart valves. Here, we used a transposon sequencing (Tn-Seq) library of S. gordonii to identify genes that influence fitness in a murine abscess model, both as a monoinfection and as a coinfection with an oral partner species, Porphyromonas gingivalis. In the context of a monoinfection, conditionally essential genes were widely distributed among functional pathways. Coinfection with P. gingivalis almost completely changed the nature of in vivo gene essentiality. Community-dependent essential (CoDE) genes under the coinfection condition were primarily related to DNA replication, transcription, and translation, indicating that robust growth and replication are required to survive with P. gingivalis in vivo. Interestingly, a group of genes in an operon encoding streptococcal receptor polysaccharide (RPS) were associated with decreased fitness of S. gordonii in a coinfection with P. gingivalis. Individual deletion of two of these genes (SGO_2020 and SGO_2024) resulted in the loss of RPS production by S. gordonii and increased susceptibility to killing by neutrophils. P. gingivalis protected the RPS mutants by inhibiting neutrophil recruitment, degranulation, and neutrophil extracellular trap (NET) formation. These results provide insight into genes and functions that are important for S. gordonii survival in vivo and the nature of polymicrobial synergy with P. gingivalis. Furthermore, we show that RPS-mediated immune protection in S. gordonii is dispensable and detrimental in the presence of a synergistic partner species that can interfere with neutrophil killing mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Preparation & shipping of ten neutron irradiated Eurofer97 steel variants to HFIR for SANS experiments

At ORNL, ten variants of Eurofer97 steel were irradiated in the high flux isotope reactor (HFIR) to ~2.94 – 3.24 dpa at 300 ± 30 °C, as part of the EUROfusion Lot-IV collaboration. The irradiations were performed in non-instrumented rabbit capsules in the flux trap region, which included SS-J3 type tensile samples and M4-CVN multi-notch bend bars. Their full set of microstructure and mechanical properties were previously reported in multiple previous publications. In this project, half-broken irradiated and nonirradiated SS-J3 tensile samples from ten alloys, code-named H, I, J, K, L, M, N, O, P and E, were prepared and shipped for facilitating small angle neutron scattering (SANS) experiments at the HFIR general purpose (GP)-SANS beam line. This report summarizes the completed tasks which included canister moves at the Irradiated Materials Examination and Testing (IMET) hot-cell facility to retrieve the samples from long-term storage, loading of the ten irradiated samples at IMET inside lead (Pb) piglets that were specifically provided by ORNL for SANS experiments and radiological shipment from IMET facility to the HFIR hot cells for performing SANS experiments. In addition to the irradiated samples, ten nonirradiated half-broken pieces from the Eurofer97 variants were also provided to HFIR for SANS.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Physics basis for the Wisconsin HTS Axisymmetric Mirror (WHAM)

The Wisconsin high-temperature superconductor axisymmetric mirror experiment (WHAM) will be a high-field platform for prototyping technologies, validating interchange stabilization techniques and benchmarking numerical code performance, enabling the next step up to reactor parameters. A detailed overview of the experimental apparatus and its various subsystems is presented. WHAM will use electron cyclotron heating to ionize and build a dense target plasma for neutral beam injection of fast ions, stabilized by edge-biased sheared flow. At 25 keV injection energies, charge exchange dominates over impact ionization and limits the effectiveness of neutral beam injection fuelling. This paper outlines an iterative technique for self-consistently predicting the neutral beam driven anisotropic ion distribution and its role in the finite beta equilibrium. Beginning with recent work by Egedal et al. ( Nucl. Fusion , vol. 62, no. 12, 2022, p. 126053) on the WHAM geometry, we detail how the FIDASIM code is used to model the charge exchange sources and sinks in the distribution function, and both are combined with an anisotropic magnetohydrodynamic equilibrium solver method to self-consistently reach an equilibrium. We compare this with recent results using the CQL3D code adapted for the mirror geometry, which includes the high-harmonic fast wave heating of fast ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗