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DOE OSTI2024

Software stewardship and advancement of a high-performance computing scientific application: QMCPACK

Here, we provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions own runners, and NVIDIA and AMD GPUs used in pre-exascale systems, (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the stewardship and advancement of community HPC codes to enable scientific discovery at scale.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Elucidator

SAND2025-01917O Elucidator is a software tool that allows for the storage and interpretation of arbitrary metadata for use in an HPC context. It provides a flexible specification of data members uses facilities to convert buffers of information into the appropriate data types to ensure type safety. The software supports multithreading and database support. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Teves, Joshua↗

DOE OSTI2025

SAM Theory Manual

The System Analysis Module (SAM) is an advanced and modern system analysis tool under development at Argonne National Laboratory for advanced non-LWR reactor safety analysis. It aims to provide fast-running, modest-fidelity, whole-plant transient analyses capabilities, which are essential for fast turnaround design scoping and engineering analyses of advanced reactor concepts. While SAM is being developed as a system-level modeling and simulation tool, advanced modeling techniques being implemented include a reduced-order three-dimensional module, pseudo 3-D conjugate heat transfer modeling in reactor core, flexible and multi-scale modeling of heat transfer between fluid and structures, in addition to the advances in software environments and design, and numerical methods. SAM aims to be a generic system-level safety analysis tool for advanced non-LWRs, including Liquid-Metal-cooled fast Reactors (LMR), Molten Salt Reactors (MSR), Fluoride-salt-cooled High-temperature Reactors (FHR), and High-Temperature Gas-cooled Reactors (HTGR). SAM takes advantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented computational framework (MOOSE), and its underlying meshing and finite-element library and linear and non-linear solvers, to leverage the modern advanced software environments and numerical methods. This document provides the theoretical and technical basis of the code to help users understand the underlying physical models (such as governing equations, closure models, and component models), system modeling approaches, numerical discretization and solution methods, and the overall capabilities in SAM. As new code capabilities and features are added, the SAM Theory Manual will be updated periodically to keep it consistent with the state of the development.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

HyRAM+ (Hydrogen Plus Other Alternative Fuels Risk Assessment Models) v.6.1

SAND2025-11565O HyRAM+ (Hydrogen Plus Other Alternative Fuels Risk Assessment Models) is a tool for conducting quantitative risk assessment (QRA) in transportation systems. HyRAM+ contains validated, simplified release behavior models, engineering models, and generic data relevant to hydrogen installations. HyRAM+’s platform integrates models and data to conduct QRA on user-defined hydrogen or other alternative fuel systems. The software will enable the international safety research community to add validated models to the HyRAM+ platform for use in QRAs. HyRAM (hydrogen-only) versions 1.0 to 3.1 were developed by Sandia for the Department of Energy (DOE) Hydrogen and Fuel Cell Technologies Office. The following agencies contributed to the development of HyRAM+ version 4.0 regarding the addition of methane (natural gas) and propane models: the DOE Vehicle Technologies Office and the Department of Transportation Pipeline and Hazardous Material Safety Administration. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Groth, Katrina [Sandia National Lab. (SNL-NM), Alb↗

DOE OSTI2026

Firmware Tampering Detection in Heavy-Duty Vehicles through J1939 CAN Analysis

Modern heavy-duty vehicles rely on complex networks of Electronic Control Units (ECUs) that communicate using the J1939 protocol. While this system makes it easier to update and configure vehicle components, it also opens the door to serious cybersecurity risks if not properly secured. This work investigates the potential for firmware tampering through the J1939 communication protocol, which enables ECU configuration and reprogramming over the Controller Area Network (CAN) bus. By monitoring CAN traffic during legitimate maintenance operations and reverse-engineering OEM diagnostic software, we identified common and proprietary J1939 message identifiers, authentication patterns, and vulnerabilities within Unified Diagnostic Services (UDS). These findings demonstrate that inadequate authentication mechanisms can allow malicious actors to alter ECU firmware or disable safety functions, posing severe operational and safety risks. Our analysis contributes to the development of vehicle intrusion detection systems capable of recognizing abnormal reprogramming activity and future firmware fingerprinting methods to verify software integrity across ECUs. This work highlights the importance of standardizing secure firmware authentication across manufacturers to strengthen cyber resilience in heavy-duty vehicle systems.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

ADEPT: A Pedagogical Framework for Integrating Agentic AI with Deterministic Scientific Workflows

The integration of Large Language Models (LLMs) into scientific research promises to accelerate discovery, yet a significant gap remains between the dynamic reasoning of Artificial Intelligence (AI) agents and the static, deterministic nature of canonical scientific workflows. This paper introduces ADEPT (Agentic Discovery and Exploration Platform for Tools), a reference architecture and pedagogical framework explicitly designed to bridge this gap. ADEPT's primary mission is to provide a transparent, "glass-box" environment where researchers and engineers can learn to effectively wrap established scientific software (e.g., BLAST, Nextflow pipelines) and compose it into reliable, agent-driven workflows. We describe its modular, multi-server architecture, which leverages the Model Context Protocol (MCP) for tool serving, LangGraph for robust agentic orchestration, and a secure nsjail-based sandbox for safe code execution. By prioritizing architectural clarity, safety, and modularity, ADEPT serves as an extensible blueprint for building trustworthy AI-augmented systems and fosters the collaborative development necessary to responsibly employ agentic AI for science. We provide practical examples of how to adapt and extend this framework, highlighting its utility in workforce development and AI-readiness capabilities across research and development projects.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

SAM: A Modern System Code for Advanced Non-LWR Safety Analysis

The System Analysis Module (SAM), developed at Argonne National Laboratory and by collaborators at other organizations, is for advanced non–light water reactor safety analysis. SAM aims to provide fast-running, modest-fidelity, whole-plant transient analysis capabilities that are essential for fast-turnaround design scoping and engineering analyses of advanced reactor concepts. To facilitate code development, SAM utilizes the MOOSE object-oriented application framework, its underlying finite element library, and linear and nonlinear solvers to leverage modern advanced software environments and numerical methods. SAM aims to solve tightly coupled physical phenomena, including fission reaction, heat transfer, fluid dynamics, and thermal-mechanical responses in advanced reactor structures, systems, and components with high accuracy and efficiency. Finally, this paper gives an overview of the SAM code development, including goals and functional requirements, physical models, current capabilities, verification and validation, software quality assurance, and examples of simulations for advanced nuclear reactor applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

SAM User's Guide

The System Analysis Module (SAM) is a modern system analysis tool being developed at Argonne National Laboratory for advanced non-LWR safety analysis. It aims to provide fast-running, whole-plant transient analyses capability with improved-fidelity for Sodium-cooled Fast Reactors (SFR), Lead-cooled Fast Reactors (LFR), and Molten Salt Reactors (MSR) or Fluoride-cooled High-temperature Reactors (FHR). SAM takes advantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage the modern advanced software environments and numerical methods. This document provides a user’s guide, which will help users understand the input description and core capabilities of the SAM code. A brief overview of the code is presented, as well as how to obtain and run it. The input syntax for various parts of the code is provided. Additionally, a number of example problems, starting with simple unit component problems to problems with increasing complexity, are provided. Because the code is still under active development, this SAM User’s Guide will evolve with periodic updates.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

NFPA Distributed Energy Resources Safety Training (DERST) For Emergency Responders

The National Fire Protection Association, with support from the Department of Energy, executed a multi-year initiative to develop, enhance, and disseminate Distributed Energy Resources Safety Training (DERST) tools for U.S. emergency responders. As Distributed Energy Resources (DER)—such as solar photovoltaics, battery energy storage systems (ESS), electric vehicles (EVs), and associated infrastructure—become increasingly prevalent, the NFPA identified a critical need for up-to-date standardized, accessible, and effective safety training tailored for the fire service and related public safety professionals. The project delivered a comprehensive suite of educational resources to improve responders’ abilities to safely manage DER-related incidents. This included: • Revised Modular Training Courses: Updated classroom-based DER safety courses, now modular and accessible nationwide through fire academies and the North American Fire Training Directors (NAFTD) network. • Live Burn Testing & Research: A full-scale controlled burn of a DER-equipped residential structure provided real-world data and insights, forming the basis for updated best practices. • A Gamified Simulation Tool – Firefighters Incident Response Simulation Tool (FIRST): A first-of-its-kind, multiplayer, scenario-based simulation using the Unreal Engine 5.0 to train responders in a realistic virtual, multi-DER incident environment. • Field Familiarization Software Tools & Prop Guide: Digital DER field familiarization evolutions software guide and a prop development manual to support field-based DER training exercises, enhancing responders' hands-on familiarity with DER infrastructure and collaboration on virtual incident responses. • National Dissemination Strategy: Strategic partnerships with NAFTD, Vector Solutions, and others enabled wide-scale distribution, with over 5,000 departments accessing resources and 1,100+ departments adopting the simulator in the first seven months. Also provided a web portal for easy access to all training and simulation programs developed under this grant for the U.S. responder community. Key findings from the project—particularly from the burn test—led to paradigm shifts in fire response tactics. For example, traditional approaches to garage fires may be hazardous if DERs are present, due to explosive off gassing and thermal runaway risks. The new training emphasizes scene assessment, stand-off approaches, thermal imaging verification, and careful post-incident cooling of DER components to prevent reignition. This initiative has had a significant national impact, raising awareness, enhancing preparedness, and supporting safer DER incident response practices. Significant engagement from the media, public safety organizations, and PBS coverage has further amplified the reach and adoption of NFPA’s DER safety training, tools, and simulations.

14 SOLAR ENERGY↗

DOE OSTI2026

ARCH Technology Snapshot Autonomous Robot Control Hierarchy (ARCH): A universal software system that removes the need to rebuild robotic software for every new platform or task

Robots are increasingly used to perform repetitive, hazardous, and time-sensitive tasks, improving safety and operational efficiency. However, most robotic systems remain difficult to adapt because they are tightly tied to specific hardware and require extensive reprogramming for each new configuration.

42 ENGINEERING↗

DOE OSTI2025

Automating Bug Report Classification with Few Shot Learning

Orthogonal defect classification (ODC) is a method used to categorize software defects, providing valuable insights into the development process. This study focuses on automating the classification of software bug reports into different ODC defect types using few shot learning, a machine learning approach that requires minimal labeled data. Previous research has manually classified bug reports or used traditional machine learning algorithms like linear support vector machine, achieving limited success. Our approach uses few shot learning to improve classification accuracy and efficiency. The results show a harmonic mean of recall and precision (i.e., the F1 score) of around 0.6 which is a performance improvement over previous methods. The results highlight the potential benefit of few shot learning techniques and their application in enhancing the safety and reliability of nuclear digital instrumentation and control (DI&C) systems. Future work will explore incorporating advanced techniques to supplement the model's training data and achieve better results.

42 - ENGINEERING↗

DOE OSTI2024

Synthesis of Correct Digital Controller Models from Specifications by Model Transformation (21-0320)

The design of high consequence controllers (in weapons systems, autonomy, etc.) that do what they are supposed to do is a significant challenge. Testing simply does not come close to meeting the requirements for assurance. Today circuit designers at Sandia (and elsewhere) typically capture the core behavior of their components using state models in tools such as STATEFLOW. They then check that their models meet certain requirements (e.g. “The system bus must not deadlock” or “both traffic lights at an intersection must not be green at the same time”) using tools called model checkers. If the model checker returns “yes” then the property is guaranteed to be satisfied by the model. However, there are several drawbacks to this industry practice: (1) there is a lot of detail to get right, this is particularly challenging when there are multiple components requiring complex coordination (2) any errors returned by the model checker have to be traced back through the design and fixed, necessitating rework, (3) there are severe scalability problems with this approach, particularly when dealing with concurrency. All this places high demands on the designers who now face not only an accelerated schedule but also controllers of increasing complexity. This report describes a new and fundamentally different approach to the construction of safety-critical digital controllers. Instead of directly constructing a complete model and then trying to verify it, the designer can start with an initial abstract (think “sketch”) model plus the requirements, from which a correct concrete model is automatically synthesized. There is no need for post-hoc verification of required functional properties. Having tool to carry this out will significantly impact the nation’s ability to ensure the safety of high-consequence digital systems. The approach has been implemented in a prototype tool, along with a suite of examples, including ones that reflect actual problems faced by designers. Our approach operates on a variant of Statecharts developed at Sandia called Qspecs. Statecharts are a widely used formalism for developing concurrent reactive systems, supporting scalability through allowing state models containing composite states, which are the serial or parallel composition of substates which can themselves contain statecharts. Statecharts enable an incremental style of development, in which states are progressively refined to incorporate greater detail in an incremental model of software development. Our approach formulates a set of constraints from the structure of the models and the requirements and propagates these constraints to a fixpoint. The solution to the constraints is an inductive invariant along with guards on the transitions. We also show how our approach extends to implementation refinement, decomposition, composition, and elaboration. We currently handle safety requirements written in LTL (Linear Temporal Logic)

42 ENGINEERING↗

DOE OSTI2024

Initial Development of Fusion Magnet Simulation Capabilities for Performance and Safety Evaluation Using the MOOSE Framework

Fusion energy holds the promise of being a transformative technology as a carbon-neutral, sustainable source of energy. Whole device modeling and the development of fusion digital twins will be increasingly important for emerging fusion device concepts at both national laboratories and within the commercial fusion industry. However, meeting the challenge of whole device modeling of fusion energy devices requires robust, multiphysics, multiscale modeling and simulation technologies capable of running on large-scale supercomputers. Detailed analysis of individual systems at-scale is also required to ensure safe and efficient operation as well as provide the safety basis for future device designs and licensing activities. In a tokamak, toroidal and poloidal magnets confine and shape the fusion plasma to promote the fusion reaction. High plasma temperatures and high magnetic field requirements in modern design concepts (leading to high amounts of energy stored within each magnet) impose electrical, thermal, and mechanical loads on the magnet components, which in turn impacts the safety considerations of the magnet and their supporting systems. Idaho National Laboratory (INL) has a history of working in this space, including development and benchmarking of the Magnetic System Circuitry Analysis Program (MSCAP) and Magnet Arcing (MAGARC) codes to study magnet quench events; notably, MAGARC was used to study quenching during the ITER Engineering Design Activity. However, these legacy codes and capabilities are not parallel and scalable, and new tools are required for future advances in this area, which leads to the INL-developed Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Developed originally for fission reactor systems under United States Department of Energy, Office of Nuclear Energy modeling and simulation programs, the MOOSE framework has been well-suited to multiscale, multiphysics modeling and simulation needs for nuclear systems. The framework is open-source, well-tested, under continuous development and deployment, and developed to a Nuclear Quality Assurance, Level 1 software quality standard. MOOSE has also been used in the fusion space previously in several projects: INL’s Tritium Migration Analysis Program, Version 8 (TMAP8) for tritium migration, UK Atomic Energy Authority’s A Unified Resource for OpenMC (fusion) Reactor Applications (AURORA) code for fusion thermo-mechanical and neutronics analysis, and Argonne National Laboratory’s Cardinal for high-fidelity computational fluid dynamics and neutronics. However, to model superconducting magnets, several MOOSE enhancements are required: additions to the current MOOSE electromagnetic capabilities, new material libraries for superconductors of interest (such as YBCO), as well as fusion-specific models for thermo-mechanics. This talk will discuss initial development activities to build these capabilities in MOOSE, focusing on initial validation and benchmarking activities. Proposed coupling workflows and future work to support the simulation of fusion magnets and magnet structural assemblies for performance and safety evaluation in MOOSE will also be discussed.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Hazards and Probabilistic Risk Assessments of Advanced Nuclear Reactors Coupled with Industrial Facilities

This report provides a roadmap and tool kit for site specific risk assessments across a broad range of industrial customers co-located with advanced nuclear power plants (ANPP) that are not currently built and operating in the U.S. This report builds upon the body of work sponsored by the Department of Energy (DOE) Integrated Energy Systems Pathway that has produced industrial requirements studies and techno-economic assessments on the topics of feasibility of ANPP supported industrial processes. This report also leverages the DOE Light Water Reactor Sustainability (LWRS) program that has presented hazards assessment and generic probabilistic risk assessments (PRAs) for the addition of a heat extraction system (HES) to light-water reactors (LWRs) co-located with hydrogen production facilities. Many of the hazard assessments and risk assessments performed for the LWRS report are agnostic to whether the nuclear reactor is an ANPP or were adapted to the ANPP focus. The report performs hazards assessments to include industrial facilities: an oil refinery, a methanol plant, a synthetic fuel (synfuel) plant, the production of synthetic gas (syngas) as part of the methanol and synfuel plants, wood pulp and paper mills, and hydrogen production. Hydrogen production facilities are assessed in depth through prior reports in the LWRS program and the results are leveraged in this report. All these facilities are specified through industrial process and requirements research performed by national laboratories, universities, and interaction with industry. Many of the processes used in this report are pre-conceptual designs to use for decarbonization of the current technology facilities. A process of failure modes and effects analysis (what can go wrong) and accidentology (what has historically gone wrong) was used to determine the hazards presented to the nuclear power plant by the addition of the HES and the industrial customer. Chemical properties of feedstocks and products are summarized as part of the hazards assessment. Example analysis procedures are provided for each of the hazard types identified. These deterministic analyses can be used to assess adherence to licensing criteria. They can also be used to meet other safety goals like protection of the public, workers, or industrial facility equipment. A modular high temperature gas-cooled reactor (MHTGR) PRA only existing on paper was modeled and verified in modern PRA software. This will provide a tool for representative ANPP probabilistic analyses for future research.

10 SYNTHETIC FUELS↗

DOE OSTI2025

Building confidence in models for complex barrier systems for radionuclides

The modeling and simulation of the Cement-clay Interaction-Diffusion field (CI-D) experiment at the Mont Terri site in Switzerland presented here demonstrates that it is possible to capture the multiscale physical and chemical features of natural and engineered barrier systems for radionuclides. The simulations are successfully carried out with the newly developed CrunchODiTi high-performance computing software that accounts for multiple continua, including a continuum representing the electrical double layer (EDL) developed along negatively charged clay particles in clay rock. The simulation also accounts for both the complex three-dimensional (3D) geometry, expected as the norm in a geological waste repository, and the anisotropy of the geological formation. In addition, the high resolution of the model makes it possible to include "skin effects" developed at the interface between highly reactive materials, in this case between the high pH cement and the circumneutral but electrostatic Opalinus Clay. The successful history matching with the field experiment demonstrates that the distinct geochemical and physical properties of the cement and the Opalinus Clay in the CI-D experiment can be accounted for. Such analyses are essential for developing a defensible safety case for the underground storage of radioactive waste.

Sarsenbayev, Dauren↗

DOE OSTI2025

JUSTIFI: Software for Improving Performance Objectives via Energy Efficiency

With growing energy supply concerns and rising costs, energy efficiency is a critical component of industrial energy resilience and competitiveness by directly reducing energy operating costs. Energy efficiency projects in manufacturing also yield valuable benefits to other key metrics, such as improved quality, reduced maintenance costs, improved safety, decreased pollution, and enhanced productivity. However, it is difficult to receive approval for energy efficiency projects, so implementation rates are low, even when meeting capital project payback period criteria. The inclusion and quantification of non-energy benefits (NEBs) in the decision-making process for energy efficiency projects can improve the overall financial payback period while demonstrating a positive impact on the firm's key performance metrics and business strategy. Despite their significant financial and strategic value, NEBs are rarely factored into decision-making due to lack of tools to effectively identify and quantify them. Therefore, a comprehensive and integrative approach is needed for the rapidly evolving energy landscape. To address these challenges, through funding from U.S. Department of Energy, our new assessment methodology integrates common continuous improvement six sigma concepts, such as the DMAIC process, and a protocol of guiding questions, into energy efficiency assessments to identify NEBs. We have also developed open-source software, JUSTIFI, to guide users through this process, data collection, and quantification. It is designed to be used concurrently with DOE energy system analysis software suite, MEASUR. Our methodology and tools inform energy assessors, firm engineering, decision makers, and workforce seeking to increase energy resilience and to maximize benefits aligned with performance metrics.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

JUSTIFI: Software for Improving Performance Objectives via Energy Efficiency

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Software For Advanced Large-scale Analysis Of Magnetic Confinement For Numerical Design, Engineering & Research (salamander)

As magnetic confinement fusion energy gains traction internationally to enable abundant energy production, designing components for fusion systems is a pressing challenge. During the planned lifetime of a fusion device, components evolve in extreme environments and must withstand large, repeated thermal loads and bombardment by 14 MeV neutrons, plasma ions, and neutral particles (deuterium, tritium, and helium), corrosive conditions, etc. All these physical processes take place simultaneously, interact in intricate ways, and impose important constraints that can affect performance. Experimental data is rare and costly to obtain, making design particularly challenging. Predictive computational frameworks must be an integral part of an accelerated and cost-effective design process by modeling fusion system performance in simulated environments. To better understand component degradation and operational impacts on their performance, the Software for Advanced Large-scale Analysis of MAgnetic confinement for Numerical Design, Engineering & Research (SALAMANDER) is designed as an open-source, fully integrated, multiphysics, multiscale, NQA-1 compliant framework facilitating 3D, high-fidelity fusion system modeling. To that end, SALAMANDER is a MOOSE-based framework, and therefore leverages MOOSE upstream libraries such as PETSc and libMesh to deliver sophisticated finite element, finite volume, and nonlinear solver technology for fusion energy simulations. SALAMANDER couples MOOSE physics module capabilities—such as thermal hydraulics, heat conduction, Navier-Stokes, and thermomechanics—with tritium transport via TMAP8, neutronics via Cardinal, and nascent particle-in-cell capabilities. Direct simulation Monte Carlo methods will be used to address neutral transport near the walls. By coupling all these physics in an integrated application, SALAMANDER will enable high-fidelity modeling of irradiation levels and plasma exposure conditions of plasma facing components and their impact on heat and tritium distributions, as well as the resulting mechanical constraints experienced by the plasma facing components and performance of blanket systems. Furthermore, SALAMANDER will be particularly suited for engineering studies thanks to the stochastic tool module readily available in MOOSE, allowing for extended uncertainty quantification and risk analysis studies. It is also able to use computer-aided design (CAD) meshes to model complex geometries, which is indispensable for fusion systems. SALAMANDER therefore supports design, safety, engineering, and research projects for magnetic confinement fusion systems

Simon, Pierre-Clement [Idaho National Laboratory (↗