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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 OSTI2022

SDynPy: A Structural Dynamics Python Library

SAND2023-11957O SDynPy software can be used in digital signal processing, modal analysis, and geometry algorithms that are available in open literature, specifically the Synthesize Modes and Correlate and polynomial-based multiple reference modal fitters. This software can be used to perform structural dynamic testing and analysis. 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.

Rohe, Daniel↗
DOE OSTI2024

Python wrapper library and analysis functions for Geotab Altitude API [SWR-24-77]

This software library serves as a Python wrapper for Geotab's Altitude API. It streamlines querying of the API, converts loosely structured API outputs into a standardized tabular data format, and enables analysis of the resulting data tables. It also includes example notebooks showing how to use the library.

Bruchon, Matthew↗
DOE OSTI2024

Computational tools and algorithms for ion mobility spectrometry-mass spectrometry

Ion mobility spectrometry-mass spectrometry (IMS-MS or IM-MS) is a powerful analytical technique that combines the gas-phase separation capabilities of IM with the identification and quantification capabilities of MS. IM-MS can differentiate molecules with indistinguishable masses but different structures (e.g., isomers, isobars, molecular classes, and contaminant ions). The importance of this analytical technique is reflected by a staged increase in the number of applications for molecular characterization across a variety of fields, from different MS-based omics (proteomics, metabolomics, lipidomics, etc.) to the structural characterization of glycans, organic matter, proteins, and macromolecular complexes. With the increasing application of IM-MS there is a pressing need for effective and accessible computational tools. This article presents an overview of the most recent free and open-source software tools specifically tailored for the analysis and interpretation of data derived from IM-MS instrumentation. This review enumerates these tools and outlines their main algorithmic approaches, while highlighting representative applications across different fields. Finally, a discussion of current limitations and expectable improvements is presented.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Involute Working Group – FSI Analysis of Fuel Plates Using Finite Volume and Finite Element Methods

The three involute plate research reactors RHF, HFIR, and FRM II have expressed an interest in using computational software to carry their steady-state safety analysis. Since these tools represent a significant departure from the methods used currently (one-dimensional), the acceptability of the new approach by regulators requires thorough verification and validation of these tools. Therefore, Argonne National Laboratory and the three involute-plate reactors formed an informal group called the Involute Working Group aiming at qualifying computational tools to perform steady-state safety analysis. The present report focuses on a comparison of finite volume and finite element methods to model solids in fluid-structure interaction problems with the goal to estimate the coolant flow-induced fuel plate deflections obtained with the two methods. The finite volume method will be obsoleted in STARCCM+ by the end of 2021, nevertheless, this evaluation is important because the method was used by ANL researchers to model the response of the fuel plates, despite its drawbacks, which are discussed in the report. It was essential to check how those estimates compare to the results obtained with the finite element method that is considered superior for structural analysis. Various geometries, i.e., flat, cylindrical and circle-involute fuel plates, as well as coolant flow speed, were considered. The comparison shows that, independently of the plate geometry, the finite volume method significantly underestimates the deflection as compared to finite element method for coarser meshes. When the discretization is developed as a result of a mesh sensitivity study using finite element method, the result obtained using finite volume method can be a few times smaller than the corresponding finite element method solution. A code-to-code comparison , between STAR-CCM+ and LS-DYNA was included in the analysis. Within the LS-DYNA models, two types of finite element formulations were used: solid and shell finite elements. Mesh sensitivity study showed that both approaches converge to a similar value that was obtained with STAR-CCM+ finite element solver. The evaluation of the computational solvers was extended by adding two benchmark cases from the STAR-CCM+ Verification Suite and presented in the Appendix A. The selected cases are: (1) bending of a cantilever beam under external load, and (2) cylindrical shell deformation analysis, known in the literature as ‘Scordelis-Lo roof’. The problems were solved with finite volume, and finite element methods, and the results confirmed the previously discussed findings. The analysis shows that the finite element solver is superior to the finite volume solver in terms of representation of model geometry and estimating the structural behavior of fuel plates. Depending on the ratio of the load to the flexibility of the plate, the finite volume solver can greatly under- or overestimate the structural response if a very carefully selected mesh is not used.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

MSD CoP Webinar: "Advances in MSD-LIVE to Support the MSD Community of Practice"

Context: This webinar was hosted by the MultiSector Dynamics Community of Practice (MSD CoP; https://multisectordynamics.org). Advances in MSD-LIVE to Support the MSD Community of Practice Presenters: Casey Burleyson and Zoe Guillen (Pacific Northwest National Laboratory) Abstract: The MultiSector Dynamics Living, Intuitive, Value-adding, Environment (MSD-LIVE; msdlive.org) is a cloud-based data management system and advanced computing platform that enables MSD researchers to document and archive their data, run their models and analysis tools, and share their data, software, and workflows within the MSD Community of Practice. Recently, several high-profile datasets have attracted many new users to MSD-LIVE. This webinar has two goals: 1) To refamiliarize the MSD community and new users with the components of the platform (e.g., the data repository, model training notebooks, and data dashboards) and to highlight examples of how these components are advancing MSD science and 2) To demonstrate new features in v3 of the platform, released in late 2025. The main new feature in v3 is the ability to interactively explore data in MSD-LIVE without downloading it. MSD-LIVE users can now click a button in our data repository and launch a blank Jupyter notebook with access to the underlying data on AWS. Users can use the notebook to write analysis, visualization, or subsetting routines that process the data directly on the AWS cloud. We also added a GitHub integration feature that allows users to share analysis or visualization code they develop with the community of MSD-LIVE users. The webinar will wrap up with a look at what's coming next for MSD-LIVE in 2026. Moderator: Patrick M. Reed (MSD CoP Facilitation Team) This webinar was held on: May 12th, 2026 from 1-2 PM EST.

Open Science↗
DOE OSTI2021

Sensitivity Analysis of MFiX-PIC Parameters Using Nodeworks, PSUADE, and DAKOTA

The study presented in this report was aimed to demonstrate UQ analysis performed not only with Nodeworks, but also two other well-established UQ software tools from the U.S. DOE’s National Laboratories (PSUADE from Lawrence Livermore National Laboratory and DAKOTA from Sandia National Laboratory). It is important to emphasize that the motivation of this study was not to determine the best UQ software, but to verify if the global sensitivity analyses from the end-to-end workflow in Nodeworks are consistent with the results of other two UQ software. The components of Nodeworks from Python’s ecosystem have been tested as standalone libraries. However, an assessment study for the complete workflow targeting a specific UQ analysis has not been performed for Nodeworks. Hence, this study is expected to serve as an equivalent of solution verification for Nodeworks using other established UQ tools as reference solution. For this purpose, three distinct flow configurations (i.e., settling bed, bubbling fluidized, and circulating fluidized bed) have been used as representative multiphase flow problems of interest. The results of the systematic simulation campaigns performed in an earlier study using the particle-in-cell (PIC) approach in the Multiphase Flow with Interphase eXchanges (MFIX) suite of solvers (i.e., MFiX-PIC) was utilized. The same set of tabulated results was provided as input to the different UQ software for global sensitivity analysis. Results for the three cases indicate that based on the Sobol’ Sensitivity Indices method the order of importance ranking determined by Nodeworks for the Sobol’ Total Sensitivity Indices is consistent with PSUADE and DAKOTA in each case for the five model parameters considered. The input files for Nodeworks for the three cases are also shared through NETL’s Gitlab repository for the reader interested in reproducibility and further analysis (See Section 1.2).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

An open-source hybrid unstructured mesh - CAD fusion multiphysics analysis workflow in SALAMANDER

Plasma facing components in fusion devices will endure extreme neutron and heat fluxes. To facilitate their design using simulation tools, the open-source Fusion Module, Fusion ENergy Integrated multiphys-X (FENIX) framework is being developed to model these components with a high-fidelity multi-physics multi-dimensional approach. It can iteratively resolve couplings between all the physics at play, from neutron radiation, to thermomechanics, to near-wall plasma dynamics. This framework is based on the Multiphysics Object Oriented Simulation Environment (MOOSE), which is developed by a collaboration of US National Laboratories since 2008, for advanced nuclear, geomechanics simulations and other applications. FENIX couples numerous simulation tools, including OpenMC, the Tritium Migration Analysis Program v8, the NekRS CFD software, and most MOOSE modules. For the coupling of radiation transport and other physics, FENIX supports a hybrid workflow between Computer Assisted Design (CAD) and unstructured mesh geometries. The CAD can be generated from skinning the unstructured mesh, to enable a coarse geometry for efficient particle transport, but still resolving the local material compositions and temperature gradients. Neutron transport is performed using DAGMC on the CAD, and Cardinal, integrated in FENIX, maps tallied quantities, such as the heat deposition or the tritium generation rates, from a tally volumetric mesh to the other physics’ unstructured mesh. This coupling was exercised on a simplified tokamak geometry, coupling neutron transport with the heat conduction equation, and on a monoblock divertor problem, coupling additionally with tritium migration. Mesh convergence studies highlight the importance of the mapping conservativeness. Coupling with thermo-mechanics is further enabled by the generalization of the approach to moving meshes. The presentation will include these coupled analysis as well as an update on status of the FENIX framework.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Analysis on Evaluations of Monterey Bay Aquarium Research Institute’s Wave Energy Converter’s Field Data Using WEC-Sim and Gazebo: A Simulation Tool Comparison

Although many studies have validated wave energy converter (WEC) numerical models against scaled prototype experimental data, there remains a notable lack of validation using data from full-scale deployed WECs. This paper compares two numerical models of Monterey Bay Aquarium Research Institute’s Wave Energy Converter (MBARI-WEC), a two-body point absorber with an electro-hydraulic power take-off system (PTO). The models are implemented in WEC-Sim/Simscape and Gazebo Simulator. A statistical analysis of the models was performed, and field results were obtained to compare the models’ accuracy in predicting the RMS piston velocity, RMS motor speed, and mean electric power compared to field data for 56 observations across varying sea states. The Gazebo model demonstrated a closer agreement across all three parameters for a majority of the observations. When compared to the field data, the Gazebo and WEC-Sim models exhibited average mean electric power overestimations of 13% and 22%, respectively.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

BUILD: Binary Understanding and Integration Logic for Dependencies (Final Report)

Increasingly diverse mission needs, the emergence of AI and cloud, and increasing hardware diversity are driving HPC software to be more complex. Modern codes are built from hundreds of small, complex components, and much of the software development process involves integrating these components rather than developing new components from scratch. The goal of the BUILD project was to ease the task of software integration for developers across LLNL’s programs. The project focused on (1) modeling software compatibility, (2) modeling ABI compatibility with binary analysis, (3) developing solver techniques to reason about compatibility, and (4) developing AI/ML models to fill gaps in our understanding of software compatibility. The project has developed several key technologies that help developers—by accelerating development workflows, removing the need for rebuilds, and enabling faster, automatic, and less error-prone code sharing. These technologies are used in LLNL codes and will be ready for the new El Capitan Exascale system in Livermore Computing. Many of these technologies have been hardened and integrated with LLNL’s Spack package manager, and they are already in use by production code teams. Results of BUILD have laid the groundwork for future advances in software integration—the ML and binary modification techniques developed in this project still need to be operationalized but have great potential to further speed up software integration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Development and Refinement of DER Steady State Model for QSTS Analysis

EPRI formed a working group of utilities and software vendors called the Distribution Advanced PV Model Working Group (DAWG). The working group has been focused on building consensus regarding the models that represent the reactive power capabilities outlined in Section 5 of IEEE Std 1547™-2018. This report provides an overview of the reactive and active power capabilities specified in IEEE Std 1547™-2018 and outlines a specification of key functions for usage during steady state snapshot and time series power flow analysis. Additionally, it presents a framework for performing tests to verify the correct operation of functions during power flow analysis.

14 SOLAR ENERGY↗
DOE OSTI2026

Feasibility Study on Implementing a Staggered-Grid Finite Volume Method for System Analysis Code Development Under the MOOSE Framework

Here, this work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key to the test bed is the implementation of high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. The test bed utilized a more flexible code structure to enable the finite volume method implementation and direct interacting with the solver package, instead of using the natively supported finite element method by the framework. Using a suite of selected test problems with different problem sizes and levels of complexity, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. For a complex reactor model, transient simulation was performed using the newly developed finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development.

MOOSE↗
DOE OSTI2025

Advanced System Thermal Fluids Solver Development for SAM

This work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key is the implementation of a high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. Leveraging the existing capabilities of the SAM code, significant code coverages were established in the finite volume method code. This in turn allows for a suite of test problems with different problem sizes and levels of complexity to be used to quantify the performance improvement of the finite volume method code. As evidently shown in this study, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE for the wide range of selected problems. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. In addition, for a complex reactor model, transient simulation was performed using the finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development. In this work, short-term priority development and testing items were identified, and long-term code adoption and integration plans were made for the eventual deployment of the finite volume method in the SAM code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

RAG for FLAG: AI Assistance for a Physics Code

Artificial intelligence (AI) has quickly become an important tool in scientific research, where significant efforts are underway to develop tools that will expedite the research process. One area of particular impact is scientific software, which can be particularly complex, and therefore time consuming to learn and use effectively. AI assistants are increasingly helping to streamline the process by performing tasks such as interactively answering user questions or suggesting solutions. Los Alamos National Laboratory (LANL) develops several advanced scientific codes, such as FLAG, which can be used to run multiphysics simulations. With this study, our goal was to develop an AI assistant for FLAG that could help make the process of understanding the software and running physics simulations more efficient. To develop an AI assistant for FLAG, we used a method called retrieval-augmented generation (RAG), which is a technique that uses information from relevant data sources to enhance the accuracy of large language models (LLMs). We used the FLAG user manual and other FLAG documentation as the knowledge base for the RAG system. When a user provides a query, RAG retrieves relevant sections from the knowledge base in response, then uses those excerpts to generate grounded and contextually rich answers. We found that our AI assistant was able to provide context aware answers and source references to user queries. To evaluate performance, we developed a set of 40 benchmark questions and compared the accuracy of the responses to those of two standard LLMs without retrieval. Our AI assistant significantly outperformed the standard LLMs at answering FLAG-related questions, with an 82.5% accuracy rate, compared to 47.5% for both of the standard LLMs. This has the potential to make the process of learning and using FLAG much easier, especially for new users. Ultimately, it supports LANL’s broader mission by empowering scientists and engineers to focus more on discovery and analysis rather than on navigating complex software systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

STAT7 v2.0 User Guide

The STAT7 software was developed to perform steady-state, single-phase thermal hydraulics analysis of plate-fueled reactors based on statistical propagation of uncertainties. Application of the software includes non-power research and test reactor analysis, and it has been used for the conversion to low- enriched uranium fuel of U.S. High Performance Research Reactors such as the Massachusetts Institute of Technology Research Reactor. Since it can be necessary to repeat reactor safety analysis, such as during fuel reloading, STAT7 accommodates flexibility in analyzing many practical aspects of reactor fuel management. STAT7 uses a Monte Carlo approach to model uncertainty in common fuel fabrication parameters and other key reactor operating parameters required for reactor thermal hydraulics analysis. These safety calculations are ultimately intended to protect against high fuel plate temperatures due to critical heat flux, or onset of flow instability. STAT7 supports water properties based on the IAPWS-IF97 functions (The International Association for the Properties of Water and Steam Industrial Formulation 1997 for the Thermodynamic Properties of Water and Steam) in addition to fitted functions. STAT7 predicts axial profiles of fuel, cladding, and coolant temperature along a lateral stripe that runs the full length of the fuel plate from the bottom to the top. STAT7 can simultaneously analyze every axial node in each lateral stripe of all fuel plates and coolant channels in every fuel element of an entire reactor core. Power splits are calculated for each axial node of each plate to determine how much of the power goes out each face of the plate. In a single execution, STAT7 can be used to perform full core analysis by analyzing the margin to onset of nucleate boiling and onset of flow instability for each axial node of each stripe of each plate of each fuel element in the core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

NCAP - Non-Canonical Amino Acid Parameterization

Our software is designed to only work on novel NCAA side chains and parameterize for the CHARMM potential. This works around the detailed analysis and manual parameter fitting of many existing software programs. Our approach is also more specific than those used in Rosetta where we calculate parameters specific for each NCAA rather than assuming transferability.

Overstreet, Richard [Pacific Northwest National La↗
DOE OSTI2022

Quantitative assessment of particle dispersion in polymeric composites and its effect on mechanical properties

In this work, an automated image analysis tool is developed to establish quantitative correlations between the particle/cluster size distribution and the mechanical properties of particle reinforced polymer composites (PRPC).This automated image analysis tool is developed within python programming software to process and analyze the microstructural images of the polymerbased composite materials. The spent coffee bean powder (SCBP) reinforced poly-propylene carbonate (PPC) polymer composite with differing wt.% of the filler is selected for the analysis. Detailed statistical analysis of the microstructural images reveals that ‘clustering of clusters’ is also presented in addition to the most commonly reported ‘clustering of particles’, and the distribution of particle/clusters is bimodal. Based on these findings, an effective volume fraction for the filler material is proposed to mainly capture the agglomeration effect. With this effective volume fraction, the standard rule-of-mixture model correctly captures the experimentally measured tensile strength and modulus as a function of filler wt.%. Further, the applicability of this effective volume fraction for other theoretical models is also analyzed. The detailed statistical analysis of the microstructure and the proposed effective volume fraction helps to develop a deeper quantitative understanding of the PRPC than the conventional qualitative correlation of microstructural features with the properties and failure processes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Coherent diffraction imaging in the undergraduate laboratory

We present an undergraduate optics instructional laboratory designed to teach skills relevant to a broad range of modern scientific and technical careers. In this laboratory project, students image a custom aperture using coherent diffraction imaging, while learning principles and skills related to digital image processing and computational imaging, including multidimensional Fourier analysis, iterative phase retrieval, noise reduction, finite dynamic range, and sampling considerations. After briefly reviewing these imaging principles, we describe the required experimental materials and setup for this project. Our experimental apparatus is both inexpensive and portable, and a software application we developed for interactive data analysis is freely available.

Porter, J. Nicholas↗
DOE OSTI2021

Electrical Submersible Pumps: A System Modeling Approach for Power Quality Analysis With Variable Frequency Drives

This article proposes a high-level engineering guide to develop an integrated system model for power quality analysis in electrical submersible pump (ESP) applications with variable frequency drives (VFDs). Such analyses are troublesome in the industry due to the complexity of these systems. In this article, simple steps to perform system integration analyses of such arrangements, including torsional analysis, are developed. A simplified VFD-ESP model suitable for coupled electrical and mechanical analysis in steady state is proposed in all their configurations of practical interest. Such a model can be easily implemented in common simulation software, significantly reducing engineering efforts for implementation and analysis. The focus of the proposed model is the prediction of ESP failures that might result from a poor power quality caused by VFDs. Analytical expressions of different types of harmonics in these systems, as well as their accurate locations in the frequency domain, including their interharmonics and common-mode harmonics, are derived for this purpose. Further, the effectiveness of the proposed model is verified through offline and real-time hybrid simulation results. Finally, a comparison between simulation results obtained using the proposed model and measurements collected on a down-scale laboratory prototype is carried out to demonstrate the accuracy of the suggested modeling approach.

42 ENGINEERING↗