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DOE OSTI2024

Git and Software Tools for CTS

This presentation will provide an overview of the progress made helping the EDX4CCS, SMART, and NRAP projects virtualize their CO2 Transport and Storage software tools to boost their stakeholder availability through the DisCO2ver platform. This presentation will also cover helpful software development tools with a focus on researchers and developers who have not had formal training or many years of experience in software engineering best practices.

Zaengle, Dakota↗

DOE OSTI2024

Advancing our understanding of instabilities in high-energy-density systems through the study of benchmark datasets with advanced modeling tools

Numerous types of pulsed power driven inertial confinement fusion (ICF) and high energy density (HED) systems rely on implosion stability to achieve desired temperatures, pressures, and densities. Sandia National Laboratories Pulsed Power Sciences Center’s main ICF platform, Magnetized Liner Inertial Fusion (MagLIF), suffers from implosion instabilities which limit attainable fuel conditions and can compromise fuel confinement. This Truman Fellowship research primarily focused on computationally exploring (a) methods for improving our understanding of hydrodynamic and magnetohydrodynamic instabilities that form during cylindrical liner implosions, (b) methods for mitigating implosion instabilities, particularly those that degrade performance of MagLIF targets, and (c) novel MagLIF target designs intended to improve target performance primarily via enhanced implosion stability. Several multi-dimensional computational tools were used, including the magnetohydrodynamics code ALEGRA, the radiation-magnetohydrodynamics code HYDRA, and the magnetohydrodynamics code KRAKEN. This research succeeded in executing and analyzing simulations of automagnetizing liner implosions, shockless MagLIF implosions, dynamic screw pinch driven cylindrical liner implosions, and cylindrically convergent HED instability studies. The methods and tools explored and developed in this Truman Fellowship research have been published in several peer-reviewed journal articles and will serve as useful contributions to the fields of pulsed power science and engineering, particularly pertaining to pulsed power ICF and HED science.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

American-Made Geothermal Geophone Prize: Ultra-High Temperature Seismic Tool for Geothermal Wells Summary Report

This work was conducted in support of the American Made Geothermal Prize. The following data summary report presents the testing conducted at Sandia National Labs to validate the performance of the Ultra-High Temperature Seismic Tool for Geothermal Wells. The goal of the testing was to measure the sensitivity of the device to seismic vibrations and reliability of the instrument at elevated temperatures. To this end, two tests were conducted: 1) Ambient Temperature Seismic Testing, which measured the response of the tool to a sweep of frequencies from 1 to 1000 Hz, and 2) Elevated Temperature Survivability Testing which measured the voltage response of the device at 225°C over a month-long testing window. The details of the testing methodology and summary of the tests are presented herein.

15 GEOTHERMAL ENERGY↗

DOE OSTI2024

ICBM Transition Tool

The ICBM Transition Tool is an interactive, spreadsheet-based tool for exploring scenarios involving the planned transition of the Intercontinental Ballistic Missile (ICBM) force from the Minute Man III (MMIII) to the Sentinel missile, including the refurbishment of missile silos. The transition includes the fielding of the W87-1 warhead, retirement of the W78 warhead, and impacts to the availability of components for reuse.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2024

Preliminary Results on Process Modeling Tools for Determining Variability in Additively Manufactured Stainless Steel 316 Parts

The Advanced Materials and Manufacturing Technologies program aims to accelerate the development, qualification, demonstration, and deployment of advanced materials and manufacturing technologies to enable reliable and economical nuclear energy. However, the distinct characteristics of additive manufacturing (AM) materials, stemming from their unique processing history, microstructure, and properties, pose significant challenges for the qualification and certification of nuclear components. These challenges primarily arise from component-scale variations in microstructure and properties influenced by local process conditions and geometry, which affect thermal history, melt pool dynamics, and microstructure evolution. Computational modeling tools can play a crucial role in predicting and controlling this variability. This report presents preliminary results on process modeling tools designed to predict microstructure variability in additively manufactured stainless steel 316 parts. It details the software packages and physical modeling approaches employed to simulate an AM component within an automated process modeling workflow. Initial results are demonstrated through comparisons between predicted microstructures and experimental measurements across various representative processing conditions. The report concludes by discussing the challenges inherent in process modeling of AM components and outlines a plan for future development needs.

36 MATERIALS SCIENCE↗

DOE OSTI2023

WaterTAP: Tool for analysis of water treatment systems

This presentation describes the Water treatment Technoeconomic Assessment Platform (WaterTAP), an open-source software tool to analyze water treatment trains. The presentation was provided to the NAWI Alliance Fall Meeting on November 29th 2023 and it includes an overview of the tool and a couple of analyses demonstrating its capabilities. The analyses include a technoeconomic assessment of a novel membrane-based technology called low salt rejection reverse osmosis and a brackish water desalination train with pretreatment.

Dudchenko, Alexander↗

DOE OSTI2024

LCA Tools for Carbon Conversion Technology Appraisals

This paper communicates an overview of NETL LCA Tools for carbon conversion technology appraisals, differences in applications, and the utilities of these LCA tools to support DOE, other federal organizations, and the overall LCA community.

Guglielmi, Giovanni↗

DOE OSTI2024

Once-Through Steam Generator Model Analysis Using Python and Advanced Optimization Tools (Summer Internship Report)

This study focuses on the parametric analysis of design parameters for a once-through steam generator (OTSG) model, using python and advanced optimization tools to facilitate applications such as the flowing autoclave steam generator (FASG) test cases. Building on previous research involving another OTSG with a different design, this project aims to enhance our understanding of how steam generators (SGs) behave and how their outputs are influenced by changes in design. The reason for this design change is to allow for more precise modeling and optimization of SG performance, to provide a comparative analysis between the two designs, and to set up the model for integration with the FASG test case. The OTSG python-model is a mathematical representation (including fluid flow and heat transfer equations/models/correlations) of a steam-generating unit in a pressurized water reactor-type small modular reactor system. Design studies involve changing the model’s input design parameters to observe the resulting effects on the output of the system. By using advanced optimization tools, such as the Risk Analysis Virtual Environment (RAVEN) developed at Idaho National Laboratory, detailed design parametric studies and model optimization were performed. Six input parameters—pressure, temperature, and mass flow rate for the inlet of the primary-side (hot fluid) and secondary-side (cold fluid), respectively, of the SG—were randomly perturbed via RAVEN’s Monte Carlo Sampler module, using uniform distributions (i.e., ±1%, ±5% and ±10% relative changes) for 600 samples. The analysis provides valuable insights into SG optimization and can be used for sensor placement optimization to effectively monitor and obtain experimental data in other tests.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2024

New Tools for Strongly Coupled Quantum Field Theories

This project involves the study of Quantum field theory (QFT), especially strongly coupled QFTs that are not amenable to conventional perturbative techniques. The unifying goal of the project is the development and application of new tools for analyzing strongly coupled QFTs. These tools are ultimately based on different notions of global symmetries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Sensitivity Analysis Tool for Electrochemical Conversion of CO2 to CO

Data presented in poster is sourced from the Electrochemical Catalyst Sensitivity Analysis Tool. This tool comprises a material balance model with cost estimation to estimate the levelized cost of product for CO production via CO2 electrolysis. A set of sensitivity analyses on key system and financial parameters is included with results so that users can test the impacts of these parameters on LCOP.

Henry, Samuel↗

DOE OSTI2025

REPACT tool: A Screening Model for Repurposing Natural Gas Pipelines

Presentation on Reuse of Existing Pipelines for Adapted Carbon Dioxide Transport (REPACT) Tool for the January 2025 FECM interagency CO2 Transport topic team Meeting. The tool enables the user to determine whether a pipeline that was originally deployed for natural gas transport can be reused for carbon dioxide (CO2) transport.

carbon dioxide (CO2)↗

DOE OSTI2025

Early Career: First-Principles Tools for Nonadiabatic Attosecond Dynamics in Materials

The overarching goal of this project was to develop computer tools for predicting how electrons move in molecules and solids at the attosecond (billionth-of-a-billionth of a second) time scale, during and after interaction with intense and/or high energy laser light. An associated goal was to also determine how X-ray spectroscopy could be used as a probe of these dynamics. The project resulted in multiple methodology developments that allow for these processes to be simulated from first-principles, most notably the use of small bulk-mimicking clusters to model solids and fixes for a deficiency in a commonly used method (time-dependent density functional theory). Additionally, the simulations showed that X-ray absorption peaks can be directly related to the electron density above the absorbing atom, and can thus be used as an intuitive probe of "where the electrons are" at a given time in the system. Collectively, these tools and results expected to be valuable for predicting and interpreting future attosecond experiments, especially for X-ray pump/probe studies at free-electron laser facilities.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Validation of Numerical Tools for Calculating Reactivity Feedback in Sodium Fast Reactors Using SEFOR Experimental Data

The Southwest Experimental Fast Oxide Reactor (SEFOR) was an experimental sodium-cooled fast breeder reactor operated from 1969 to 1972 with experiments designed to measure Doppler reactivity feedback in a wide temperature range from around 350 °F to temperatures approaching the melting point of mixed oxide fuel of around 5000 °F, providing valuable data for code validations. Co-supported by the Department of Energy (DOE) Fast Reactor Program (FRP) and the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the SEFOR benchmark project focused on using the experimental data to validate numerical tools that are used in industry and academia to design and license sodium-cooled fast reactors (SFRs). By the end of FY-25, substantial progress was achieved in the SEFOR benchmark study. A variety of numerical tools commonly used for modeling SFRs were applied to develop models for SEFOR core configurations I-D, I-E, I-I, and I-J. These included Monte Carlo codes such as MCNP, Serpent, and Shift; deterministic codes such as the legacy Argonne Reactor Computation (ARC) suite and the high-fidelity NEAMS code Griffin; and the system analysis code SAS4A/SASSYS-1 (SAS). Using these models, both SEFOR zero-power experiments and power-ascending tests were successfully simulated. Comparisons were performed against experimental measurements of core criticalities, reflector worth, kinetics parameters (Λ/βeff), isothermal reactivity feedback (from 350 °F to 760 °F at zero power), and power-ascending reactivity feedback (as power increased from 0.4 MW to 17 MW). In general, these comparisons demonstrated very good agreement between numerical results and experimental data. In Fiscal Year 26 (FY-26), the SEFOR benchmark project will continue to address the modeling issues identified in FY-25. Effort will focus on the simulation of reactivity insertion transients in SEFOR core II using the ARC/SAS model. Future work will also focus on incorporating BISON into the SEFOR core modeling process to enable the first Multiphysics simulations of the isothermal tests based on the MOOSE framework.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Validation of Photovoltaic Modeling Tool Solargraf Against Measured Data

Solargraf is a cloud-based 3D design tool by Enphase Energy that allows users to design solar and storage systems with a variety of elements. Through a Cooperative Research and Development Agreement (CRADA), Enphase Energy collaborated with the National Renewable Energy Laboratory (NREL) to validate Solargraf's 3D design simulation against measured PV system performance. This study follows the same methodology of similar validation studies completed at NREL. The predicted performance results from simulations in both Solargraf and NREL's System Advisor Model (SAM) tool were compared with measured data to evaluate performance predictions.

14 SOLAR ENERGY↗

DOE OSTI2025

Software Tools Ecosystem Project (STEP) Midyear Report CY2025

This document provides a technical project report for the first six months of 2025 for the Software Tools Ecosystem Project (STEP). The mission of STEP is to enable critical software tools to proactively adapt to emerging platform technologies (such as new accelerators, storage devices, network technologies, and smart devices) and emerging application use cases (such as advanced machine learning and workflow frameworks) so that they continue to meet the needs of scientific computing and provide a strong foundation for future Advanced Scientific Computing Research activities. Our challenges include the wide breadth of our stakeholders and rapidly evolving platform technology dependencies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

OptiBench: An Optimization Benchmark Tool for Renewable Energy Problems

We propose a benchmark framework and visualization tool, OptiBench, for analyzing the performance of state-of-the-art optimization solvers across a variety of optimization problems in renewable energy research. Our framework is designed from the ground up in the Julia programming language and enables analysis at scale on high performance computing (HPC) systems. Our visualization tool allows effortless evaluation of optimization solver performance, robustness, and accuracy through intuitive plots, e.g., performance profiles, heat maps, and distribution plots. We have tested three benchmark suites relevant to the modeling of renewable energy systems, viz., CUTEst, PGLib-OPF, and WaterTAP water treatment optimization problems. We illustrate benchmarking of CUTEst using OptiBench on the National Laboratory of the Rockies's (NLR) HPC Kestrel. Our findings indicate that MA57 HSL linear solver demonstrated the best overall performance for an experimental IPOPT implementation. Our work is ongoing and we intend to add support for more optimization solvers and benchmark test suites in the future.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

S4PST: Stewardship and Advancement for Programming Systems and Tools 2024-2025 Project Report

We present the "Stewardship and Advancement of Programming Systems and Tools" (S4PST) project report for the calendar years 2024 and 2025. S4PST is dedicated to the stewardship and advancement of Programming Systems and Tools (PST) mainly targeting high-performance computing (HPC) for the scientific community. The project is part of the funded software stewardship organizations (SSOs) selected by ASCR as part of the NGSST program, and a member of CASS: the Consortiumfor the Advancement of Scientific Software.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Watching the Watchers with Verified Formal-Assurance Tools (Abbreviated Final Report)

The “Watching the Watchers” project studied the problem of establishing assurance cases for tools that are used to assure other things. Specifically, we were interested in understanding the tools and techniques one could apply to software to build an assurance case to evaluate their applicability, difficulty, level of assurance provided, and scalability. To do so we chose a set of use cases of relevance to LLNL and our various DOE and non-DOE partners and developed demonstrators to perform this evaluation. Our key focal point was around additive manufacturing problems and assurance gaps that we identified in the additive manufacturing workflow from start to completion. We also explored other areas related to AI, data analysis, and concurrent programming. Follow-on research is planned to take our prototypes from this project and adapt and mature them to fit LLNL mission applications.

97 MATHEMATICS AND COMPUTING↗