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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Foundational Industry Energy Dataset: Unit-level Characterization and Derived Energy Estimates for Industrial Facilities in 2017

The Foundational Industry Energy Dataset (FIED) addresses several of the areas of growing disconnect between the demands of industrial energy analysis and the state of industrial energy data by providing unit-level characterization by facility. Each facility is identified by a unique registryID, based on the U.S. Environmental Protection Agency (EPA) Facility Registry Service, and includes its coordinates and other geographic identifiers. Energy-using units are characterized by design capacity, as well as their estimated energy use, greenhouse gas emissions, and physical throughput using 2017 data from the EPA's National Emissions Inventory and Greenhouse Gas Reporting Program. An overview of the derivation methods is provided in a separate technical report which will be linked after publication. The Python code used to compile the dataset is available in a GitHub repository. An updated 2020 version is under development.

Array↗
DOE OSTI2020

Managing Solar Photovoltaic Integration in the Western United States: Power System Flexibility Requirements and Supply

As penetrations of variable renewable energy generation technologies such as wind and solar photovoltaics (PV) continue to increase across the United States, greater uncertainty and variability in the net load often lead to a concern about how power systems may adapt. Managing the system net load (i.e., load minus contribution from variable generation technologies) may become more challenging with increasing variable generation, as the magnitude and frequency of net ramps increase. However, there is inherent flexibility in power systems through the conventional generator fleet (under least-cost unit commitment and economic dispatch), less-conventional generation sources (e.g., storage, demand response, concentrating solar power with thermal energy storage), and imports and exports with neighbors. In this analysis, we create an open-source tool to analyze the flexibility of the results of a specific commercial unit commitment and economic dispatch tool (PLEXOS), but the code can be applied generically as well. The tool assesses the flexibility requirements (or demand) of a system through a net load analysis. The constraints and limitations of each generator are then considered to determine the availability (or supply) of flexibility. Then, the supply and demand of flexibility are compared to gain a more complete picture of potential flexibility concerns. We apply this open-source tool to high-penetration PV scenarios constructed for three focus regions in the western United States defined using the Resource Planning Model (RPM) capacity expansion modeling tool: RPM-OR, RPM-CO, and RPM-AZ. Generally, we find few flexibility concerns, as the western United States represents a large and interconnected power system with significant inherent flexibility. In addition, the PV scenarios we analyzed are overbuilt on capacity, leaving plenty of ramping ability on the system. We do find that for each focus region, the impact of imports on meeting ramping needs is essential. This means the PV integration in each focus region impacts the entire rest of the system. Each system has different dominant sources of flexibility. The conventional generator fleet (especially coal and gas combined-cycle technologies) as well as less-conventional sources such as storage are all shown to be important sources of flexibility. The scenarios evaluated here were designed to study the planning and operations impact of high solar penetration in each of three focus regions. However, none of the three focus regions likely will deploy PV in isolation, meaning the ability of imports and exports to provide flexibility may be considerably different in scenarios with strong PV deployment in every region. Overall, we intend that the framework we present here will be useful in future analysis of other system evolutions to identify whether and how flexibility may constrain the successful deployment of variable generation technologies.

14 SOLAR ENERGY↗
DOE OSTI2020

Development of a Reference Model for Molten-Salt-Cooled Pebble-Bed Reactor Using SAM

To support the development and utilization of the SAM code for fluoride-salt-cooled high-temperature pebble-bed reactor (PB-FHR) safety analysis and licensing, an effort was devoted to developing reference models for PB-FHR primary loop and the reactor cavity cooling system (RCCS). A reference standard problem of a prototypical reactor design is foundational to NRC and industry to verify the adequacy of computer codes and evaluation models for a specific reactor type. The SAM code was enhanced for the reference PB-FHR model development, including a 1D-3D flow coupling scheme and conjugate heat transfer between porous media and solid structures. The reference FHR primary loop model was developed based on the UC Berkeley Mk1 FHR design with additional design features from the Kairos Power’s KP-FHR core. The PB-FHR core is modeled by a two-dimensional porous medium while the rest of the primary loop is represented by a SAM one-dimensional model. A SAM one-dimensional primary loop model was also developed for comparison using a single channel approach for the reactor core. Furthermore, the water-based NSTF cavity was modeled using SAM multi-dimensional flow module, to assist in evaluating SAM capabilities of modeling the emergency heat removal systems relying on RCCS concepts.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Status of SAS4A/SASSYS-1 Software Development and Application (FY2024)

SAS4A/SASSYS-1 is a simulation tool used to perform deterministic analysis of anticipated events as well as design basis and beyond design basis accidents for advanced liquid-metal-cooled nuclear reactors. With its origin as SAS1A in the late 1960s, the SAS series of codes has been under continuous use and development for over fifty years. It has been identified as a critical element of safety analysis capabilities for the U.S. Department of Energy and is utilized within industry to perform the transient safety analyses required to support the licensing of Liquid Metal-cooled Fast Reactors (LMFRs). This report summarizes the code development and update activities carried out during FY2024. In FY2024, programmatic activities focused on key improvements to software useability, such as enhanced user interfaces for reactivity feedback modeling, improvements in stability/useability of the Code Manual, and improvements to the acceptance testing infrastructure, including automation of acceptance testing and generation of the Acceptance Testing Report. To support end user applications, an open training was held, a semi-public forum was maintained, and a practical benchmarking and validation matrix was developed which allowed limitations of existing testing capabilities to be assessed. The existing fuel models were also enhanced with improved modeling capabilities and testing for the oxide and annular fuel models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Data requirements for improving the Quantitative Risk Assessment of liquid hydrogen storage systems

Quantitative Risk Assessment (QRA) supports the development of risk-informed safety codes and standards which are employed to enable the safe deployment of hydrogen technologies essential to decarbonize the transportation sector. System reliability data is a necessary input for rigorous QRA. Here, the lack of reliability data for bulk liquid hydrogen (LH 2 ) storage systems located on site at fueling stations limits the use of QRAs. In turn, this hinders the ability to develop the necessary safety codes and standards that enable worldwide deployment of these stations. Through a QRA-based analysis of a LH 2 storage system, this work focuses on identifying relevant scenario and probability data currently available and ascertaining future data collection requirements regarding risks specific to liquid hydrogen releases. The work developed consists of the analysis of a general bulk LH 2 storage system design located at a hydrogen fueling station. Failure Mode and Effect Analysis (FMEA) and traditional QRA modeling tools such as Event Sequence Diagrams (ESD) and Fault Tree Analysis (FTA) are employed to identify, rank, and model risk scenarios related to the release of LH 2 . Based on this analysis, scenario and reliability data needs to add LH 2 -related components to QRA are identified with the purpose of improving the future safety and risk assessment of these systems.

08 HYDROGEN↗
DOE OSTI2023

Correlated Signal Analysis for Nuclear Emergency Response

In the context of nuclear emergency response (NER) scenarios, the critical task is to quickly identify a "black box" as a potential threat, as failing to do so could have catastrophic consequences. Techniques for passive assay of a “black box” typically include gamma-ray spectroscopy and neutron coincidence/multiplicity counting. However, there are significant challenges associated with these type of measurements. First, the presence of intervening materials can obstruct the detection of relevant signatures. Second, the presence of strong non-fission neutron sources, like (α, n) emitters, can add uncertainties to the neutron multiplicity analysis. In our LDRD-MFR Phase II work, a portable neutron spectrometer, called the Compact Fast Neutron Spectrometer (CFNS), was developed for NER applications. The CFNS system leverages information-rich neutron energy spectra to derive actionable information. This work investigates the use of correlated signals in the CFNS from special nuclear material (SNM) to characterize physical properties, such as intervening shielding material and fission to non-fission neutron contributions. In this report, the Phase II results from bulk SNM measurements at the National Criticality Experiments Research Center (NCERC) are briefly discussed along with the motivation for this work. Afterwards, simulations using the MCNPX-PoliMi transport code are discussed, which were used to expand our correlated signal study. Signal triggered analysis for neutron multiplicity extraction will also be discussed. Lastly, the use neutron-photon correlations for intervening material identification are shown, along with the use of correlated neutron energy spectra for α-ratio extraction.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Combining Astrometry and Elemental Abundances: The Case of the Candidate Pre-Gaia Halo Moving Groups G03-37, G18-39, and G21-22

While most moving groups are young and nearby, a small number have been identified in the Galactic halo. Understanding the origin and evolution of these groups is an important piece of reconstructing the formation history of the halo. Here we report on our analysis of three putative halo moving groups: G03-37, G18-39, and G21-22. Based on Gaia EDR3 data, the stars associated with each group show some scatter in velocity (e.g., Toomre diagram) and integrals of motion (energy, angular momentum) spaces, counter to expectations of moving-group stars. We choose the best candidate of the three groups, G21-22, for follow-up chemical analysis based on high-resolution spectroscopy of six presumptive members. Using a new Python code that uses a Bayesian method to self-consistently propagate uncertainties from stellar atmosphere solutions in calculating individual abundances and spectral synthesis, we derive the abundances of α- (Mg, Si, Ca, Ti), Fe-peak (Cr, Sc, Mn, Fe, Ni), odd-Z (Na, Al, V), and neutron-capture (Ba, Eu) elements for each star. We find that the G21-22 stars are not chemically homogeneous. Based on the kinematic analysis for all three groups and the chemical analysis for G21-22, we conclude the three are not genuine moving groups. The case for G21-22 demonstrates the benefit of combining kinematic and chemical information in identifying conatal populations when either alone may be insufficient. Comparing the integrals of motion and velocities of the six G21-22 stars with those of known structures in the halo, we tentatively associate them with the Gaia-Enceladus accretion event.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI1995

Nuclear Safety [Vol. 36, No. 2, July-December 1995]

Nuclear Safety is a journal that covers significant issues in the field of nuclear safety. Its primary scope is safety in the design, construction, operation, and decommissioning of nuclear power reactors worldwide and the research and analysis activities that promote this goal, but it also encompasses the safety aspects of the entire nuclear fuel cycle, including fuel fabrication, spent-fuel processing and handling, and nuclear waste disposal, the handling of fissionable materials and radioisotopes, and the environmental effects of all these activities. Table of Contents for this issue follows. THE CHORNOBYL ACCIDENT: 195 The Chornobyl Accident Revisited, Part III: Chernobyl Source Term Release Dynamics and Reconstruction of Events During the Active Phase, A. R. Sich; GENERAL SAFETY CONSIDERATIONS: 218 Second ANS Workshop on the Safety of Soviet-Designed Nuclear Power Plants, R. A. Bari; 234 Elements of a Nuclear Criticality Safety Program, C. M. Hopper; 243 Rickover, Excellence, and Criticality Safety Programs, R. E. Wilson; ACCIDENT ANALYSIS: 249 Transient Analysis of the PIUS Advanced Reactor Design with the TRAC-PF1/MOD2 Code, B. E. Boyack, J. L Steiner, S. C. Harmony, H. J. Stumpf, and J. F. Lime; 278 The Hierarchy-By-Interval Approach to Identifying Important Models that Need Improvement in Severe-Accident Simulation Codes, T. J. Heames, M. Khatib-Rahbar, J. E. Kelly, R. P. Jenks-Johnson, and Y.-S. Chen; 290 RELAP5/MOD3 Code Coupling Model, R. P. Martin; 299 Missiles Caused by Severe Pressurized-Water Reactor Accidents, R. Krieg; DESIGN FEATURES: 310 Validation of COMMIX with Westinghouse AP-600 PCCS Test Data, J. G. Sun, T. H. Chien, J. Ding, and W T. Sha; ENVIRONMENTAL EFFECTS: 321 Spent Nuclear Fuel Characterization for a Bounding Reference Assembly for the Receiving Basin for Off-Site Fuel, S. D. Kahook, R. L. Garrett, L. R. Canas, and M J. Beckum; OPERATING EXPERIENCES: 332 Reactor Shutdown Experience, Compiled by J. W. Cletcher; U.S. NUCLEAR REGULATORY COMMISSION INFORMATION AND ANALYSES: 335 Reactor Coolant System Blowdown at Wolf Creek on September 17, 1994, J. V. Kauffman and S. L. Israel; RECENT DEVELOPMENTS: 344 Reports, Standards, and Safety Guides, D. S. Oueener; 349 Proposed Rule Changes as of June 30, 1995; ANNOUNCEMENTS: 320 Symposium on Acceptability of Risk From Radiation—Application to Manned Space Flight; 320 24th DOE/NRC Nuclear Air Cleaning and Treatment Conference; 361 Radiation Biology and Radiation Protection— Modern Developments and Tendencies in Radiation Biology; 362 1997 IEEE Sixth Conference on Human Factors and Power Plants; 354 The Authors; 360 Reviewers of Nuclear Safety, Vol. 36.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Community‐Level Metabolic Shifts Following Land Use Change in the Amazon Rainforest Identified by a Supervised Machine Leaning Approach

ABSTRACT The Amazon rainforest has been subjected to high rates of deforestation, mostly for pasturelands, over the last few decades. This change in plant cover is known to alter the soil microbiome and the functions it mediates, but the genomic changes underlying this response are still unresolved. In this study, we used a combination of deep shotgun metagenomics complemented by a supervised machine learning approach to compare the metabolic strategies of tropical soil microbial communities in pristine forests and long‐term established pastures in the Amazon. Machine learning‐derived metagenome analysis indicated that microbial community structures (bacteria, archaea and viruses) and the composition of protein‐coding genes were distinct in each plant cover type environment. Forest and pasture soils had different genomic diversities for the above three taxonomic groups, characterised by their protein‐coding genes. These differences in metagenome profiles in soils under forests and pastures suggest that metabolic strategies related to carbohydrate and energy metabolisms were altered at community level. Changes were also consistent with known modifications to the C and N cycles caused by long‐term shifts in aboveground vegetation and were also associated with several soil physicochemical properties known to change with land use, such as the C/N ratio, soil temperature and exchangeable acidity. In addition, our analysis reveals that these alterations in land use can also result in changes to the composition and diversity of the soil DNA virome. Collectively, our study indicates that soil microbial communities shift their overall metabolic strategies, driven by genomic alterations observed in pristine forests and long‐term established pastures with implications for the C and N cycles.

carbon and nitrogen cycles↗
DOE OSTI2025

Shadow masks predictions in SPARC tokamak plasma-facing components using HEAT code and machine learning methods

Here, this work uses machine learning (ML) to complement HEAT (Heat flux Engineering Analysis Toolkit) by developing 3-D footprint surrogate models for fast and accurate heat load calculations in the divertor of the SPARC tokamak. The focus is on shadowed regions, or magnetic shadows, caused by the 3-D geometry of plasma-facing components (PFCs). ML classifiers are employed to create a surrogate model for HEAT generated shadow masks, predicting these shadow masks and divertor heat flux profiles based on a diverse range of equilibria and only the plasma current, safety factor(q95) at the edge, and magnetic flux angles as input parameters. The ultimate goal is to integrate the model for real-time control and future operational decisions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Verification of the DIF3D Software to Support Fast Reactor Analysis

Ongoing design activities at Argonne National Laboratory are requiring a thorough verification of the Argonne Reactor Computation codes be performed. DIF3D is central to this system. The driver for this effort requires the 3D Cartesian, triangular-Z, and hexagonal-Z core geometry options of DIF3D be verified. Previous work identified the DIF3D features required to be verified to support current design activities, features of which are generally applicable to hexagonal-Z fast reactor designs. The scope of this verification effort includes verifying DIF3D’s ability to correctly translate the user’s model in to DIF3D’s preferred format, verifying that options planned for use have the desired effect, and verifying the correctness of the eigenvalue, fixed-source, forward, and adjoint solvers in DIF3D-FD and DIF3D-VARIANT. This manuscript provides the verification tasks and their results with respect to the features needed for current design activities. Since analytic solutions of the neutron diffusion and transport equations are either limited in scope or not possible, multiple tiers of problems unique to each solver and geometry type were implemented. Each of these tiers tests features independent and complementary arguments for why the separate testing of functionalities is acceptable. Finally, this separate testing was also supplemented with a high-level integral check of each the diffusion and transport capabilities and applicable geometries. To accommodate cases which an analytic solution is not feasible, MCNP6.2 was relied upon to provide a higher-order reference solution. This therefore required that the capabilities within MCNP6.2 which were relied upon for this work are also verified in this work. No MCNP discrepancies were noted in this effort. Note that the MCNP6.2 verification included in this work does not stand as a full verification of MCNP6.2, but merely verifies the features used in verifying DIF3D. The verification effort identified no issues that are debilitating or otherwise impactful to design usage of DIF3D, and thus DIF3D version 11.0, release 3012 is considered verified. The types of issues that were identified were predominantly in the areas of: unclear documentation, software bugs which were inconsequential to final results, editing options which were ignored in favor of printing more information than requested, bugs in the outputs of intermediate results, or secondary output binary file information which was not present. While not a bug, this verification report also identified that the algorithm used to evaluate the peak fast flux in a nodal transport solution can be quite unreliable due to the polynomial order used and the location of the peak within the mesh. The authors of the report therefore recommend the usage of the EvaluateFlux software (distributed with ARC) as a more robust alternative.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Verification of the DIF3D Software to Support Fast Reactor Analysis

Ongoing design activities at Argonne National Laboratory are requiring a thorough verification of the Argonne Reactor Computation codes be performed. DIF3D is central to this system. The driver for this effort requires the 3D Cartesian, triangular-Z, and hexagonal-Z core geometry options of DIF3D be verified. Previous work identified the DIF3D features required to be verified to support current design activities, features of which are generally applicable to hexagonal-Z fast reactor designs. The scope of this verification effort includes verifying DIF3D’s ability to correctly translate the user’s model in to DIF3D’s preferred format, verifying that options planned for use have the desired effect, and verifying the correctness of the eigenvalue, fixed-source, forward, and adjoint solvers in DIF3D-FD and DIF3D-VARIANT. This manuscript provides the verification tasks and their results with respect to the features needed for current design activities. Since analytic solutions of the neutron diffusion and transport equations are either limited in scope or not possible, multiple tiers of problems unique to each solver and geometry type were implemented. Each of these tiers tests features independent and complementary arguments for why the separate testing of functionalities is acceptable. Finally, this separate testing was also supplemented with a high-level integral check of each the diffusion and transport capabilities and applicable geometries. To accommodate cases which an analytic solution is not feasible, MCNP6.2 was relied upon to provide a higher-order reference solution. This therefore required that the capabilities within MCNP6.2 which were relied upon for this work are also verified in this work. No MCNP discrepancies were noted in this effort. Note that the MCNP6.2 verification included in this work does not stand as a full verification of MCNP6.2, but merely verifies the features used in verifying DIF3D. The verification effort identified no issues that are debilitating or otherwise impactful to design usage of DIF3D, and thus DIF3D version 11.0, release 3012 is considered verified. As some additional changes have been made to the ARC software since this point all versions between release 3012 and 3266 can be considered verified as version 3253 was used for all updates in this revision. The types of issues that were identified were predominantly in the areas of: unclear documentation, software bugs which were inconsequential to final results, editing options which were ignored in favor of printing more information than requested, bugs in the outputs of intermediate results, or secondary output binary file information which was not present. While not a bug, this verification report also identified that the algorithm used to evaluate the peak fast flux in a nodal transport solution can be quite unreliable due to the methodology used and the location of the peak within the mesh. The authors of the report therefore recommend the usage of the EvaluateFlux software (distributed with ARC) as a more robust alternative noting that DIF3D will properly notify the user when the peaking values it is providing are potentially incorrect.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Measurement and analysis of GPU-accelerated applications with HPCToolkit

To address the challenge of performance analysis on the US DOE’s forthcoming exascale supercomputers, Rice University has been extending its HPCToolkit performance tools to support measurement and analysis of GPU-accelerated applications. To help developers understand the performance of accelerated applications as a whole, HPCToolkit’s measurement and analysis tools attribute metrics to calling contexts that span both CPUs and GPUs. To measure GPU-accelerated applications efficiently, HPCToolkit employs a novel wait-free data structure to coordinate monitoring and attribution of GPU performance. To help developers understand the performance of complex GPU code generated from high-level programming models, HPCToolkit constructs sophisticated approximations of call path profiles for GPU computations. To support fine-grained analysis and tuning, HPCToolkit uses PC sampling and instrumentation to measure and attribute GPU performance metrics to source lines, loops, and inlined code. To supplement fine-grained measurements, HPCToolkit can measure GPU kernel executions using hardware performance counters. To provide a view of how an execution evolves over time, HPCToolkit can collect, analyze, and visualize call path traces within and across nodes. Finally, on NVIDIA GPUs, HPCToolkit can derive and attribute a collection of useful performance metrics based on measurements using GPU PC samples. Here, we illustrate HPCToolkit’s new capabilities for analyzing GPU-accelerated applications with several codes developed as part of the Exascale Computing Project.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Reactor Performance and Safety Characteristics of Beryllium-Based Composite Moderators as Replacements for Graphite in mHTGRs

Here, this study evaluates beryllium-based two-phase composite moderators as an alternative to graphite in an evaluation of reactor performance and safety characteristics. Historically, modular high-temperature gas-cooled reactors (mHTGRs) use graphite as a moderator because of its high moderating ratio and reasonable thermal properties; however, graphite has unfavorable properties under irradiation, which can require component replacement and a significant radioactive waste burden. In this assessment, we explore advanced moderators comprised of magnesium oxide (MgO) as the host matrix and beryllium metal and/or beryllium oxide (Be and/or BeO) as the entrained moderating phase. For the reactor performance and thermal-hydraulic safety analysis, the core design model of the General Atomics mHTGR-350 was used to demonstrate the feasibility of a “drop-in” replacement of graphite using the beryllium-based moderators. We employed the neutronics code Serpent to analyze the moderating behavior of the composite moderators with comparisons drawn to graphite. We performed a scoping analysis of accidents for mHTGRs using RELAP to show that these moderators do not present impediments to safety and are expected to stay within temperature limits. Measured thermophysical properties of the composite moderators are used in the thermal-hydraulic assessments. Our analysis reveals that the two-phase composite MgO-matrix beryllium-based moderators are a suitable replacement for graphite.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

WFSUITE: A PYTHON SOFTWARE SUITE FOR X-RAY WAVEFRONT SENDING AND AT-WAVELENGTH METROLOGY

SF-26-025 WFSuite is a graphical and command-line toolkit for coded-mask-based X-ray wavefront sensing and phase reconstruction at synchrotron beamlines. It integrates analysis tools for both relative and absolute speckle-based measurements. In the relative metrology module, WFSuite implements Wavelet-transform-based X-ray Speckle Tracking (WXST) and Wavelet-transform-based Speckle Vector Tracking (WSVT) methods to retrieve differential phase and wavefront distortions by comparing speckle patterns recorded with and without the test sample. In the absolute phase module, WFSuite uses coded-mask speckle patterns and replaces the measured reference with a numerically simulated one, enablingsingle-shot wavefront reconstruction using either WXST or a neural-network-based method (SPINNet).

Rebuffi, Luca [Argonne National Laboratory (ANL), ↗
DOE OSTI2022

Diagnosing the DARHT Electron Beam-Target Interaction and Hydrodynamic Expansion [Dissertation]

Quantitative electron beam-target interaction studies on the Dual-Axis Radiographic Hydrodynamic Test (DARHT) electron linear induction accelerators have only been performed recently. This includes characterization of the temperature, density, pressure, extent, and expansion velocity of the plasma plume. The results presented in this dissertation present a detailed and unified overview of the accelerator systems, target heating physics, beam transport, and diagnostic tools. Additional information includes calibration sources, radiation hydrodynamics, spectroscopic-quality radiation transport modeling, experimental measurements, and analyses of electron beam driven aluminum experiments. The first set of spatially and temporally resolved spectroscopic measurements of electron beam driven aluminum are presented. Contamination quantification analyses are used to understand the origin of the strong Na-I 3p-3s lines that are observed in absorption within the aluminum plasma continuum. These results inform the creation of the first spectroscopic-quality radiation transport model that links several atomic physics codes to interpret the conditions from which the Na-I lines originate. A good agreement is found between the surface analysis results and the model which confirms the concentration of the sodium present within the aluminum alloy foil material. It also demonstrates, for the first time on electron beam-driven target experiments, the ability to interpret plasma conditions from measured absorption lines. In a second experimental campaign which focuses on pure aluminum, the Al-I 3p-4s and 3p3d doublets are both measured in emission. A detailed analysis of the Al-I 3p-4s doublet reveals that the lines undergo moderate self-absorption. A simple model of the self-absorption effect is successfully used to match measured spectra at various temperature/density/plasma scale length combinations. These measurements led to the realization of the minimum density that can be resolved by the spectrometers for the Al-I 3p-4s lines due to the large slit width required to observe a signal on aluminum. These measurements also demonstrate the sensitivity of visible and long wave UV spectroscopy to minor changes in both temperature and density. The simple self-absorption model will be useful for analysis of other beam-target interaction experiments with spectra exhibiting either self-absorption or full self-reversal. Substantial headway has been made on the modeling front by linking together several codes needed to model both the energy deposition, hydrodynamic motion, and atomic kinetics to produce synthetic spectral calculations that are compared with experimental measurements. There exists ample space for improvement, especially with benchmarking the hydrodynamics codes and equation-of-state tables with experimental measurements. The X-ray diagnostics required to make these new measurements along with the simulation capabilities required to interpret the results are under development and will be the subject of future studies.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Demonstration of TOFFEE: A Response Uncertainty Quantification Tool

A key characteristic in neutron transport is nuclear data. Cross-section uncertainty is not used in MCNP6.3 to propagate response uncertainty without external analysis. Here, the TOol For Fast Error Estimation (TOFFEE) is a Python-based code developed to automate the propagation of cross-section uncertainty for MCNP evaluations. TOFFEE implements the sandwich rule to calculate the uncertainty from cross sections with sensitivity coefficients from MCNP6.3 and ENDF/B covariance data. In this paper, TOFFEE has been tested with benchmark experiments, and it has been compared to the uncertainty quantification capabilities of Sampler and TSUNAMI, within SCALE, to verify the application’s capabilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Using a Large Language Model as a Building Block to Generate Usable Validation and Verification Suite for OpenMP

In the HPC area, both hardware and software move quickly. Often new hardware is developed and deployed, the corresponding software stack, including compilers and other tools, are under active development while leading edge software developers are working to port and tune their applications, all at the same time. While the software ecosystem is in flux, one of the key challenges for users is obtaining insight into the state of implementation of key features in the programming languages and models their applications are using – whether they have been implemented, and whether the implementation conforms to the specification, especially for newly implemented features (less tested by widespread use). OpenMP is one of the most prominent shared memory programming models used for on-node programming in HPC. With the shift towards accelerators (such as GPUs and FPGAs) and heterogeneous programming OpenMP features are getting more complex. It is natural to ask whether generative AI approaches, and large language models (LLMs) in particular, can help in producing validation and verification test suites to allow users better and faster insights into the availability and correctness of OpenMP features of interest. In this work, we explore the use of ChatGPT-4 to generate a suite of tests for OpenMP features. We have chosen a set of directives and clauses, a total of 78 combinations, which first appeared in OpenMP 3.0 (released in May 2008) but are also relevant for accelerators. We prompted ChatGPT to generate tests in the C and Fortran languages, for both host (CPU) and device (accelerator). On the Summit super-computer using the GNU implementation, we found that, of the 78 generated tests 67 C tests and 43 Fortran tests compiled successfully and fewer than those executed to completion. On further analysis we show that not all generated tests are valid. We document the process, results, and provide detailed analysis regarding the quality of tests generated. With the aim of providing input to a production quality validation and verification suite, we manually implement the corrections required to make the tests valid according to the current OpenMP specification. We quantify this effort as small, medium, or large, and record the lines of code changed to correct the invalid tests. With the corrected tests we validate recent implementations from HPE, AMD, and GNU on the Frontier supercomputer. Our experiment and subsequent analysis show that although LLMs are capable of producing HPC specific codes, they are limited by their understanding of the deeper semantics and restrictions of programming models such as OpenMP. Unsurprisingly more commonly used features have better support, while some OpenMP 3.0 directives such as sections and tasking are not universally supported on accelerators. We demonstrate that successful compilation and execution to completion are inadequate metrics for evaluating generated code and that, at this time, commodity LLMs require expert intervention for code verification. This points to gaps in the training data that is currently available for HPC. We demonstrate that with "small" effort 37% of generated invalid C tests and 63% of generated invalid Fortran tests could be corrected. This improves productivity of test generation as we circumvent writing from scratch and the common programming errors associated with it.

Pophale, Swaroop [ORNL] (ORCID:0000000185446367)↗