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DOE OSTI2025

Quantifying dislocation-type defects in post irradiation examination via transfer learning

The quantitative analysis of dislocation-type defects in irradiated materials is critical to materials characterization in the nuclear energy industry. The conventional approach of an instrument scientist manually identifying any dislocation defects is both time-consuming and subjective, thereby potentially introducing inconsistencies in the quantification. This work approaches dislocation-type defect identification and segmentation using a standard open-source computer vision model, YOLO11, that leverages transfer learning to create a highly effective dislocation defect quantification tool while using only a minimal number of annotated micrographs for training. This model demonstrates the ability to segment both dislocation lines and loops concurrently in micrographs with high pixel noise levels and on two alloys not represented in the training set. Inference of dislocation defects using transmission electron microscopy on three different irradiated alloys relevant to the nuclear energy industry are examined in this work with widely varying pixel noise levels and with completely unrelated composition and dislocation formations for practical post irradiation examination analysis. Code and models are available at https://github.com/idaholab/PANDA.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Electron impact emission cross sections needed in modeling UV observations of the upper atmospheres of the planets

In recognition of the need for accurate collision cross-sections suitable for modeling spectroscopic observations of the planetary systems and calibrate flight instruments, NASA-JPL has determined the laboratory emission cross-sections of H, H2, N2, SO2, etc. Resonance excitation, predissociation, and non-Franck-Condon band intensity systems are determined by configuration interaction and must be taken into account in analyses of spacecraft observations. Attention is given to the application of the cross-sectional data obtained to both electron energy loss codes and models of Voyager, IUE, Galileo, and HST observations of the solar system.

Ajello, J. M.↗

DOE OSTI2025

Learning-Based Quantum Compilation: Translating QASM to QIR with CodeBERT

We propose a learning-based approach to quantum compilation by translating OpenQASM to Quantum Intermediate Representation (QIR) using a fine-tuned CodeBERT model. Trained on 10,000 synthetic QASM-QIR pairs, the model captures code semantics while addressing QIR verbosity and the 512-token limit via a custom token compression scheme. Finetuning was performed on the Frontier supercomputer, with results showing syntactic correctness and stable validation loss reduction. Our method moves toward enabling flexible, language-modeldriven quantum software tools. It also introduces syntax error handling and the possibility of incorporating classical control constructs, addressing limitations in existing rule-based compilers like qBraid-QIR. While the current model has been validated on quantum-only circuits, we propose future evaluations on hybrid quantum-classical examples. This poster will provide architecture insights, compression examples, training loss plots, and QIR outputs. Our work highlights the potential for scalable, adaptable compilation in future quantum toolchains.

Afrose, Sharmin [ORNL]↗

DOE OSTI2024

Commercial Building Prototypes Based on ANSI/ASHRAE/IES Standard 90.1-2019 Appendix G PRM: Technical Support Document

The two paths for documenting compliance with ANSI/ASHRAE/IES Standard 90.1 are the prescriptive path and the performance path. Beyond code programs and rating systems (for example, USGBC-LEED ) are primarily known to use a third path – the Appendix G Performance Rating Method. An update in the 2016 edition of Standard 90.1 approved the Appendix G Performance Rating System for code compliance, extending its application and allowing for greater consistency of modeling rules for code and beyond code building energy modeling. The Appendix G PRM provides rules for the development of whole building energy models of baseline and proposed models for calculating the “performance cost index target” value using the simulated energy results of the baseline and proposed models and the building performance factors published in Table 4.2.1.1 of the Standard. This report documents (1) the methodology used for development of the baseline and proposed energy models of the Pacific Northwest National Laboratory and U.S. Department of Energy commercial building prototypes using the Appendix G Performance Rating Method; and (2) the building performance factors that were calculated using those models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Fault-tolerant resource comparison of qudit and qubit encodings for diagonal quadratic operators

Finite local Hilbert-space truncations arise naturally in quantum simulations of lattice field theories and motivate qudit encodings, but their fault-tolerant advantage over qubit encodings remains unclear. We compare the non-Clifford cost of implementing quadratic diagonal evolutions, exemplified by 𝑈 = 𝑒$^{−𝑖⁢𝑡⁢𝜙^2_𝑥}$ in a uniform field-amplitude discretization of a real scalar field, using either one logical 𝑑-level qudit or 𝑛 𝑏 = ⌈log 2⁡ 𝑑⌉ logical qubits. We analyze two standard settings: product-formula simulation and linear combination of unitaries (LCU) per block encoding, taking the resource metric to be the number of non-Clifford gates after synthesis into a discrete logical gate set. Because tight synthesis bounds for general single-qudit rotations are not known, we express the qudit constructions in terms of embedded two-level SU⁡(2) rotations and derive explicit finite-𝑑 break-even conditions for their synthesis cost; these serve as compiler targets for when qudit encodings can outperform the qubit baseline. Within the constructive models studied here, product-formula implementations would require an exponentially stronger per-primitive synthesis advantage for qudits to win asymptotically, while in the LCU setting the qubit encoding is asymptotically cheaper in 𝑑. Nevertheless, the finite-𝑑 threshold analysis identifies low-dimensional regions in which qudits can yield meaningful constant-factor savings, particularly for LCU-based implementations. As a secondary analysis of the LCU construction, we use an idealized negligible-overhead qubit-qudit code-switching model to give an absolute 𝑇-count comparison and reinterpret the savings as an allowable per-switch overhead budget.

Godwood, Samuel [Univ. of Liverpool (United Kingdo↗

DOE OSTI2025

Acceleration of the particle-in-cell code Osiris with graphics processing units

Fully relativistic particle-in-cell (PIC) simulations are crucial for advancing our knowledge of plasma physics. Modern supercomputers based on graphics processing units (GPUs) offer the potential to perform PIC simulations of unprecedented scale, but require robust and feature-rich codes that can fully leverage their computational resources. In this work, this demand is addressed by adding GPU acceleration to the PIC code Osiris. An overview of the algorithm, which features a CUDA extension to the underlying Fortran architecture, is given. Detailed performance benchmarks for thermal plasmas are presented, which demonstrate excellent weak scaling on NERSC's Perlmutter supercomputer and high levels of absolute performance. The robustness of the code to model a variety of physical systems is demonstrated via simulations of Weibel filamentation and laser-wakefield acceleration run with dynamic load balancing. Finally, measurements and analysis of energy consumption are provided that indicate that the GPU algorithm is up to ~14 times faster and ~7 times more energy efficient than the optimized CPU algorithm on a node-to-node basis. The described development addresses the PIC simulation community's computational demands both by contributing a robust and performant GPU-accelerated PIC code and by providing insight into efficient use of GPU hardware.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Enhanced accuracy through ensembling of randomly initialized auto-regressive models for dynamical systems

Computational mechanics simulations using traditional finite element methods (FEM) require prohibitively expensive computational resources for real-time engineering applications, design optimization, and digital twin implementations. While machine learning (ML) surrogate models offer significant computational speedups, autoregressive ML models for time-dependent mechanical systems suffer from error accumulation that compromises long-term prediction reliability - a critical concern for engineering applications where accuracy over extended time horizons is essential for safety and performance assessments. Here, we propose a deep ensemble framework specifically designed to address this challenge in computational mechanics applications, where multiple ML surrogate models with random weight initializations are trained in parallel and their predictions aggregated during inference. This approach leverages statistical diversity to maximize information gain from a fixed set of training data and to mitigate error propagation, while maintaining the computational efficiency that makes ML surrogates attractive for engineering practice. We validate the framework on three representative problems spanning critical areas of computational mechanics: stress field evolution in heterogeneous microstructures under complex loading (relevant to advanced materials design and composite analysis), planetary-scale shallow water dynamics (applicable to environmental and geotechnical engineering), and Gray-Scott reaction-diffusion systems (relevant to mass transport and chemical process engineering). Across all test cases, the ensemble approach demonstrates consistent error reduction of 15-33% compared to individual models. The codes for this work are available on GitHub (https://github.com/Graham-Brady-Research-Group/AutoregressiveEnsemble_SpatioTemporal_Evolution).

autoregressive prediction↗

DOE OSTI2022

Enabling Extended-Term Simulation of Power Systems with High PV Penetration. Final Report

This is the final Technical Report for DOE-SETO Project Award # DE-EE0036461. The goal of this project is to advance the understanding of the grid impact of high penetration of photovoltaic (PV) generation by developing novel numerical methods to solve the differential algebraic equations (DAEs) that define power systems. This will overcome the limitations of current software packages – namely that they only consider fast dynamics over brief time periods. The work presented in this final project report covers results over the entire period of the project. This includes results on model development, code development for the PST repository, datasets in the PST repository, algorithm development and results from variable time-step simulations, development and results from multirate simulations, and sensitivity analysis of key parameter in variable time-step methods. In addition, this report discusses project outreach activities to stakeholders, and a summary of project products. Also covered in this final report is the writing of two conference papers (one of which has already been accepted) and a journal paper. In addition, the updating of two inverter models (both grid forming and grid following) to be compatible with the latest version of PST software is discussed.

14 SOLAR ENERGY↗

NASA NTRS2009

Refactoring and Componentizing Legacy Codes: GMI Case Study

As Earth science applications grow increasingly complex over time, maintenance of such software becomes a significant challenge. In general, the software subsystems were designed, implemented and integrated (over an extended period of time) by different groups that did not follow the same software design standard. The objective was understandably to obtain scientific results quickly, but this goal was often achieved at the expense of good software practices. With that pattern of development, the cost of incremental changes to the applications grow ominously large. This increase in effort, tends to squeeze development resources and largely prevent any systematic attempt to reintroduce better software practices and thereby enhance the maintainability of the software. In this paper, we present the process we used to incrementally refactor and componentize the Global Modeling Initiative code to make it more understandable, maintainable, flexible and extensible. The resulting product not only preserves the scientific integrity of the original code but also extends the capabilities of the code for several applications.

Kouatchou, Jules↗

DOE OSTI2021

Prediction of PbLi fluid flow and temperature field in a thermal convection loop for qualification of fusion materials

Two modeling tools, a thermohydraulics code and a computational model in COMSOL Multiphysics, have been developed, tested and then applied to the analysis of fluid flow and heat transfer in a thermal convection loop (TCL). Such a device has recently been used to experimentally evaluate corrosion compatibility of APMT (Fe–21Cr–5Al–3Mo) steel with high-temperature molten eutectic lead-lithium (PbLi) alloy at Oak Ridge National Lab, TN, USA. Here, the 1-D thermohydraulics code allows for rapid calculations of the loop parameters as a function of the applied heat flux. The supplemental COMSOL finite-element computations provide detailed 3-D velocity and temperature field data but are much more time consuming. Both modelling tools demonstrate an excellent agreement in the computed circulation velocity as well as maximum and minimum temperatures. The performed TCL analysis focuses on flow development in the “hot” and “cold” legs, formation of Dean vortices in corner regions, blocking effect of the immersed samples, and radiative and convective cooling effects under the experiment-relevant conditions for Prandtl number Pr = 0.015, Grashof numbers Gr ~10 7 , and Reynolds numbers Re ~10 4 .

36 MATERIALS SCIENCE↗

DOE OSTI2023

Method for designing a combustion system with reduced environmentally-harmful emissions

A method for designing a combustion system which emits less of at least one environmentally-harmful emission is presented. In a describing step, an injector which introduces a fuel into a combustion chamber is described via a CFD code. In a modeling step, combustion kinetics of the fuel are modeled via a pre-processing code as the fuel mixes and reacts with an oxidizer. In a first selecting step, at least one primary scalar is derived during the modeling of the combustion kinetics. In a performing step, a table look-up is performed to obtain at least one data from a look-up database based on the primary scalar. In a second selecting step, at least one secondary scalar is selected in addition to the primary scalar(s). In a specifying step, at least one chemical pathway of formation or destruction for the secondary scalar is specified via a chemistry manager wherein the secondary scalar is representative of the environmentally-harmful emission(s) of the chemical pathway(s). In a utilizing step, the data is utilized to evaluate the chemical pathway(s) to quantify the environmentally-harmful emission(s). In an identifying step, an improvement to the combustion system is identified which reduces the environmentally-harmful emission(s).

Zambon, Andrea C.↗

NASA NTRS2010

Modeling of the Convection and Interaction of Ring Current, Plasmaspheric and Plasma Sheet Plasmas in the Inner Magnetosphere

Distinctive sources of ions reside in the plasmasphere, plasmasheet, and ring current regions at discrete energies constitute the major plasma populations in the inner/middle magnetosphere. They contribute to the electrodynamics of the ionosphere-magnetosphere system as important carriers of the global current system, in triggering; geomagnetic storm and substorms, as well as critical components of plasma instabilities such as reconnection and Kelvin-Helmholtz instability at the magnetospheric boundaries. Our preliminary analysis of in-situ measurements shoves the complexity of the plasmas pitch angle distributions at particularly the cold and warm plasmas, vary dramatically at different local times and radial distances from the Earth in response to changes in solar wind condition and Dst index. Using an MHD-ring current coupled code, we model the convection and interaction of cold, warm and energetic ions of plasmaspheric, plasmasheet, and ring current origins in the inner magnetosphere. We compare our simulation results with in-situ and remotely sensed measurements from recent instrumentation on Geotail, Cluster, THEMIS, and TWINS spacecraft.

Fok, Mei-Ching↗

DOE OSTI2023

Scenario optimization for the tokamak ramp-down phase in RAPTOR: Part A. Analysis and model validation on ASDEX Upgrade

We discuss how the combination of experimental observations and rapid modeling has enabled to improve understanding of the tokamak ramp-down phase in ASDEX Upgrade. A series of dedicated experiments has been performed, to disentangle the effect of individual actuators like plasma current, auxiliary heating and plasma shaping. Optimized discharge termination strategies with increased margin with respect to radiative and vertical stability limits are proposed and tested in experiment. Radiative collapse of the edge $T$ $e$ profile after the HL back-transition is avoided by initially maintaining auxiliary heating during L-mode, showing beneficial effects even after the auxiliary heating is turned off. The capability of the RAPTOR code to model the time evolution of the internal inductance $\ell$ $i3$ has been validated, including the effect of a change in the $I$ $p$ ramp-down rate and the HL transition timing. The reduction of $\ell$ $i3$ caused by rapid compression of the plasma cross-section has been quantitatively recovered in simulations. Successful modeling of the $\ell$ $i3$ time evolution is essential to optimize ramp-down scenarios for future fusion reactors, for which vertical stability and power balance control will be more challenging.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2014

Wind-US Results for the AIAA 2nd Propulsion Aerodynamics Workshop

This presentation contains Wind-US results presented at the 2nd Propulsion Aerodynamics Workshop. The workshop was organized by the American Institute of Aeronautics and Astronautics, Air Breathing Propulsion Systems Integration Technical Committee with the purpose of assessing the accuracy of computational fluid dynamics for air breathing propulsion applications. Attendees included representatives from government, industry, academia, and commercial software companies. Participants were encouraged to explore and discuss all aspects of the simulation process including the effects of mesh type and refinement, solver numerical schemes, and turbulence modeling. The first set of challenge cases involved computing the thrust and discharge coefficients for a 25deg conical nozzle for a range of nozzle pressure ratios between 1.4 and 7.0. Participants were also asked to simulate two cases in which the 25deg conical nozzle was bifurcated by a solid plate, resulting in vortex shedding (NPR=1.6) and shifted plume shock (NPR=4.0). A second set of nozzle cases involved computing the discharge and thrust coefficients for a convergent dual stream nozzle for a range of subsonic nozzle pressure ratios. The workshop committee also compared the plume mixing of these cases across various codes and models. The final test case was a serpentine inlet diffuser with an outlet to inlet area ratio of 1.52 and an offset of 1.34 times the inlet diameter. Boundary layer profiles, wall static pressure, and total pressure at downstream rake locations were examined.

Wind-US↗

NASA NTRS2004

A Numerical Investigation of the Extinction of Low Strain Rate Diffusion Flames by an Agent in Microgravity

Our goal has been to investigate the influence of both dilution and radiation on the extinction process of nonpremixed flames at low strain rates. Simulations have been performed by using a counterflow code and three radiation models have been included in it, namely, the optically thin, the narrowband, and discrete ordinate models. The counterflow flame code OPPDIFF was modified to account for heat transfer losses by radiation from the hot gases. The discrete ordinate method (DOM) approximation was first suggested by Chandrasekhar for solving problems in interstellar atmospheres. Carlson and Lathrop developed the method for solving multi-dimensional problem in neutron transport. Only recently has the method received attention in the field of heat transfer. Due to the applicability of the discrete ordinate method for thermal radiation problems involving flames, the narrowband code RADCAL was modified to calculate the radiative properties of the gases. A non-premixed counterflow flame was simulated with the discrete ordinate method for radiative emissions. In comparison with two other models, it was found that the heat losses were comparable with the optically thin and simple narrowband model. The optically thin model had the highest heat losses followed by the DOM model and the narrow-band model.

Puri, Ishwar K.↗

NASA NTRS2006

Pre-engineering Spaceflight Validation of Environmental Models and the 2005 HZETRN Simulation Code

The HZETRN code has been identified by NASA for engineering design in the next phase of space exploration highlighting a return to the Moon in preparation for a Mars mission. In response, a new series of algorithms beginning with 2005 HZETRN, will be issued by correcting some prior limitations and improving control of propagated errors along with established code verification processes. Code validation processes will use new/improved low Earth orbit (LEO) environmental models with a recently improved International Space Station (ISS) shield model to validate computational models and procedures using measured data aboard ISS. These validated models will provide a basis for flight-testing the designs of future space vehicles and systems of the Constellation program in the LEO environment.

Nealy, John E.↗

NASA NTRS2014

Mixed-field GCR Simulations for Radiobiological Research Using Ground Based Accelerators

Space radiation is comprised of a large number of particle types and energies, which have differential ionization power from high energy protons to high charge and energy (HZE) particles and secondary neutrons produced by galactic cosmic rays (GCR). Ground based accelerators such as the NASA Space Radiation Laboratory (NSRL) at Brookhaven National Laboratory (BNL) are used to simulate space radiation for radiobiology research and dosimetry, electronics parts, and shielding testing using mono-energetic beams for single ion species. As a tool to support research on new risk assessment models, we have developed a stochastic model of heavy ion beams and space radiation effects, the GCR Event-based Risk Model computer code (GERMcode). For radiobiological research on mixed-field space radiation, a new GCR simulator at NSRL is proposed. The NSRL-GCR simulator, which implements the rapid switching mode and the higher energy beam extraction to 1.5 GeV/u, can integrate multiple ions into a single simulation to create GCR Z-spectrum in major energy bins. After considering the GCR environment and energy limitations of NSRL, a GCR reference field is proposed after extensive simulation studies using the GERMcode. The GCR reference field is shown to reproduce the Z and LET spectra of GCR behind shielding within 20% accuracy compared to simulated full GCR environments behind shielding. A major challenge for space radiobiology research is to consider chronic GCR exposure of up to 3-years in relation to simulations with cell and animal models of human risks. We discuss possible approaches to map important biological time scales in experimental models using ground-based simulation with extended exposure of up to a few weeks and fractionation approaches at a GCR simulator.

Kim, Myung-Hee Y.↗

DOE OSTI2023

Enhancing Monte Carlo Workflows for Nuclear Reactor Analysis with Metamodel-Driven Modeling

Monte Carlo codes are essential components of many reactor physics simulation workflows as high-fidelity continuous-energy neutron transport solvers. Among Monte Carlo radiation transport codes, MCNP is particularly notable due to its diverse simulation capabilities, large user base, and long validation history. Despite being a powerful simulation tool, MCNP provides limited capabilities to allow automated execution, model transformation, or support for user-defined logic and abstractions that limit its compatibility with modern workflows. Here, to better integrate MCNP into a modern scientific workflow, we have developed an intuitive yet full-featured MCNP Application Program Interface (API) in Python, named MCNPy, which provides a specialized set of classes for MCNP input development. Moreover, to guarantee that our reading, writing, and modeling capabilities remain self-consistent (and to render the huge scope of the MCNP API manageable), we have adopted a strategy of model-driven software development in which a generalized model of the MCNP input format has been created. From this generalized model, or “metamodel,” problem-specific implementations such as an engine for input validation or a codebase for programmatic operations may be automatically generated. Since MCNPy primarily acts as a Python front-end to the underlying Java API that directly interfaces with the metamodel, it is intrinsically linked to the metamodel and thus remains maintainable. With MCNPy, users can programmatically read, write, and modify any syntactically valid MCNP input file regardless of its origin. These capabilities allow users to automate complicated tasks like design optimization and model translation for nuclear systems. As examples, this work demonstrates the use of MCNPy to find the critical radius of a plutonium sphere and to translate a 9000+ line MCNP input file into a corresponding OpenMC model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗