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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Inspecta Technical Report

Sandia National Laboratories (SNL) has developed Inspecta (International Nuclear Safeguards Personal Examination and Containment Tracking Assistant), an AI-powered smart digital assistant (SDA) equipped with robotic capabilities. This innovative tool aims to enhance the effectiveness, efficiency, and safety of international nuclear safeguards inspections. Inspecta is designed to assist inspectors on-site by supporting or automating tasks that are often mundane, hazardous, or prone to errors. In 2021, the development team established the specifications for Inspecta by thoroughly analyzing International Atomic Energy Agency (IAEA) documents and consulting with former IAEA inspectors and subject matter experts. This process involved aligning in-field inspection tasks with existing commercial and open-source technologies, thereby creating a roadmap for the initial prototype of Inspecta and identifying areas requiring further research and development. From 2022 to 2025, the focus shifted to integrating a critical inspection activity—the examination of seals—into an early version of Inspecta. This phase has involved the development of both software and hardware capabilities essential for this task. This report outlines the advancements in Inspecta’s functionalities, particularly those that support the seal examination process.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2023

A Computer Design Tool for Ceramic Receivers

Gen3 solar receivers and other components will experience a combination of high temperatures and high stress caused by thermal stress and internal pressure. Under these conditions metallic components, even those manufactured from nickel-based superalloys, have poor reliability. Engineering ceramics could be a solution, as these materials have excellent high temperature strength. However, accurately assessing the reliability of a ceramic component operating in these conditions requires an entirely different approach compared to metallic materials. This paper describes the implementation of statistical models for evaluating the reliability of high temperature ceramic components in srlife – an open-source software package for estimating the life of high temperature concentrating solar power equipment. This new capability allows users to make fair comparisons between competing metallic and ceramic component designs and to accurately assess the plant efficiency and economics of ceramic solar receivers and other components.

Messner, Mark (ORCID:0000000200404385)↗

NASA NTRS2007

General Mission Analysis Tool (GMAT)

The General Mission Analysis Tool (GMAT) is a space trajectory optimization and mission analysis system developed by NASA and private industry in the spirit of the NASA Mission. GMAT contains new technology and is a testbed for future technology development. The goal of the GMAT project is to develop new space trajectory optimization and mission design technology by working inclusively with ordinary people, universities, businesses, and other government organizations, and to share that technology in an open and unhindered way. GMAT is a free and open source software system licensed under the NASA Open Source Agreement: free for anyone to use in development of new mission concepts or to improve current missions, freely available in source code form for enhancement or further technology development.

Hughes, Steven P.↗

DOE OSTI2024

Automatic fitting of multiple-field solid-state NMR spectra

The NMR lineshapes produced by half-integer quadrupolar nuclei are sensitive to 11 distinct fit parameters per inequivalent site. To date, automatic fitting routines have failed to replace manual parameter insertion and evaluation due to the importance of local minima and the need for fitting multiple-field magic-angle spinning (MAS) and static spectra simultaneously. Herein we introduce a new tool, AMES-Fit (Automatic Multiple Experiment Simulation and Fitting), to automatically find the global best-fit simulation parameters for a series of multiple-field NMR lineshapes. AMES-Fit uses an adaptive step size random search algorithm to dynamically probe parameter space and requires minimal human input. Importantly, the best fits are obtained in a few minutes of computation time that would otherwise have required several person-hours of work. The program is freely available and open-source.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Quantitative Scanning Transmission Electron Microscopy for Materials Science: Imaging, Diffraction, Spectroscopy, and Tomography

Scanning transmission electron microscopy (STEM) is one of the most powerful characterization tools in materials science research. Due to instrumentation developments such as highly coherent electron sources, aberration correctors, and direct electron detectors, STEM experiments can examine the structure and properties of materials at length scales of functional devices and materials down to single atoms. STEM encompasses a wide array of flexible operating modes, including imaging, diffraction, spectroscopy, and 3D tomography experiments. This review outlines many common STEM experimental methods with a focus on quantitative data analysis and simulation methods, especially those enabled by open source software. The hope is to introduce both classic and new experimental methods to materials scientists and summarize recent progress in STEM characterization. The review also discusses the strengths and weaknesses of the various STEM methodologies and briefly considers promising future directions for quantitative STEM research.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Advances in Modeling Capabilities for Critical Mineral Separation Technologies: A PrOMMiS Overview

This is an oral presentation at the TechConnect conference on the work developed by PrOMMiS. PrOMMiS builds on and extends capabilities developed within the Department of Energy’s (DOE) Institute for the Design of Advanced Energy Systems (IDAES), Integrated Platform, and Water Treatment Technoeconomic Assessment Platform (WaterTAP), which have been successfully leveraged by other Department of Energy research areas. The open-source toolkit facilitates validation, reproducibility, and accountability, allowing for easy extension of the framework to other systems. This talk presents an overview of the PrOMMiS capabilities, including unit model library, advances in thermophysical properties models, and capital cost libraries for simulation and optimization of mineral processing technologies. The PrOMMiS applications include (1) conceptual design and superstructure optimization for screening different process configurations and identifying promising technologies; (2) dynamic modeling and optimization to enable the creation of digital twins; (3) surrogate modeling tools to leverage data when predictive thermodynamic models are not currently available; (4) technical risk reduction via uncertainty quantification and robust optimization to identify process designs that are robust to process variability and uncertainties; and (5) deployment of uncertainty quantification tools to maximize knowledge gained from experimental campaigns, while reducing the number of experiments required

critical minerals and materials↗

NASA NTRS2024

Freddie Software Security Patching

Software applications become more complicated over time as they depend on many third-party, open-source libraries. The Freddie Platform Services team actively improves software security by addressing software bugs and vulnerabilities that negatively impact software applications, especially those providing real-time operations and services for the federal partners and industries. In order to detect bugs and patch vulnerabilities in software development and maintenance cycles, an automated and systematic approach is needed. This document describes what bugs and vulnerabilities are, and how they can be detected by using static code analyzers and software composition analysis tools. Once vulnerabilities are detected, the patching approaches, such as upgrading direct and transitive dependencies and loading custom classes first, are presented together with their strengths and weaknesses. In addition, patching walkthrough, example code, lessons learned throughout the vulnerability patching process and the recommended practices are discussed.

Chok Fung Lai↗

DOE OSTI2025

Software Quality Assurance for the MOOSE-Based Open-Source Multiphysics Code Cardinal - An Expanded CI Testing Suite

Cardinal is a wrapping of the GPU-oriented spectral element Computational Fluid Dynamics (CFD) code NekRS and the Monte Carlo particle transport code OpenMC within the Multiphysics Object-Oriented Simulation Environment (MOOSE). Cardinal provides high-resolution thermal-hydraulics and/or radiation transport feedback to MOOSE multiphysics simulations. Multiphysics feedback is implemented in a geometry-agnostic manner which eliminates the need for rigid one-to-one mappings. A generic data transfer implementation also allows NekRS and OpenMC to couple to any MOOSE application, enabling a broad set of multiphysics capabilities. Cardinal simulations can also leverage combinations of MPI, OpenMP, and GPU resources. Cardinal continuous development and improvement efforts have led to the software being considered as a high-fidelity design and licensing tool for key areas of nuclear reactor relevant physics, including neutron transport, fluid flow, heat transfer, and mechanical processes. The fast development and expansion of the software from a pure R&D framework towards its application in the nuclear industry and regulation require a focus on developing, enhancing and, maintaining Cardinal’s software quality through strict adherence to a Software Quality Assurance (SQA) framework and SQA program. To facilitate compliance with SQA standards, the Cardinal SQA Program has been initiated during Fiscal Year 2023 (FY23). During the development of the Cardinal SQA Program, multiple gaps have been identified. These gaps are primarily related to model verification and code pedigree as they relate to the use of Cardinal as a safety analysis tool. These gaps have been captured in a report published in 2023. A second report highlighted the progress made during Fiscal Year 2024 (FY24) and described Argonne’s effort to document and integrate software verification within Cardinal’s software development process. This report documents a snapshot of the verification test cases currently available for Cardinal and NekRS in their assimilation into a Continuous Integration (CI) platform. Following the CI practice permits the integrating of source code changes frequently and ensuring that the integrated codebase clears the verification testing for the software. It should be noted that the SQA program itself, including the program plans, procedures, configuration management, and testing strategies, need to be developed in a future step of this task.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

A simplified CFD approach for modeling mass transport in catalytic open-cell foams

A simplified macroscopic CFD approach is presented to model mass transport including chemical reactions in washcoated open-cell foams. The foam is treated as a porous medium. Species conversion during chemical reactions is modeled using appropriate source terms based on reaction rate expressions and modified to account for the mass transport resistances occurring at the fluid-washcoat interfaces and within the washcoat layers. As example, the catalytic CO oxidation over platinum is studied. The simulation results show good agreement with experimental data from literature. A parametric study on washcoat parameters, such as thickness, tortuosity, porosity, and size, is carried out. Increasing the washcoat thickness from 5 to 100 µm or decreasing the tortuosity to porosity ratio from 5 to 20 decreases the CO conversion by 10 %. The proposed model is found to be reliable and has the advantage of lower computational cost, making it a suitable tool for foam-based catalytic reactor design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2017

Creative Analytics of Mission Ops Event Messages

Historically, tremendous effort has been put into processing and displaying mission health and safety telemetry data; and relatively little attention has been paid to extracting information from missions time-tagged event log messages. Todays missions may log tens of thousands of messages per day and the numbers are expected to dramatically increase as satellite fleets and constellations are launched, as security monitoring continues to evolve, and as the overall complexity of ground system operations increases. The logs may contain information about orbital events, scheduled and actual observations, device status and anomalies, when operators were logged on, when commands were resent, when there were data drop outs or system failures, and much much more. When dealing with distributed space missions or operational fleets, it becomes even more important to systematically analyze this data. Several advanced information systems technologies make it appropriate to now develop analytic capabilities which can increase mission situational awareness, reduce mission risk, enable better event-driven automation and cross-mission collaborations, and lead to improved operations strategies: Industry Standard for Log Messages. The Object Management Group (OMG) Space Domain Task Force (SDTF) standards organization is in the process of creating a formal standard for industry for event log messages. The format is based on work at NASA GSFC. Open System Architectures. The DoD, NASA, and others are moving towards common open system architectures for mission ground data systems based on work at NASA GSFC with the full support of the commercial product industry and major integration contractors. Text Analytics. A specific area of data analytics which applies statistical, linguistic, and structural techniques to extract and classify information from textual sources. This presentation describes work now underway at NASA to increase situational awareness through the collection of non-telemetry mission operations information into a common log format and then providing display and analytics tools to provide in-depth assessment of the log contents. The work includes: Common interface formats for acquiring time-tagged text messages Conversion of common files for schedules, orbital events, and stored commands to the common log format Innovative displays to depict thousands of messages on a single display Structured English text queries against the log message data store, extensible to a more mature natural language query capability Goal of speech-to-text and text-to-speech additions to create a personal mission operations assistant to aid on-console operations. A wide variety of planned uses identified by the mission operations teams will be discussed.

events↗

DOE OSTI2025

Alquimia v1.0: a generic interface to biogeochemical codes – a tool for interoperable development, prototyping and benchmarking for multiphysics simulators

Alquimia v1.0 is a generic interface to geochemical solvers that facilitates development of multiphysics simulators by enabling code coupling, prototyping and benchmarking. The interface enforces the function arguments and their types for setting up, solving, serving up output data and carrying out other common auxiliary tasks while providing a set of structures for data transfer between the multiphysics code driving the simulation and the geochemical solver. Alquimia relies on a single-cell approach that permits operator splitting coupling and parallel computation. We describe the implementation in Alquimia of two widely used open-source codes that perform geochemical calculations: PFLOTRAN and CrunchFlow. We then exemplify its use for the implementation and simulation of reactive transport in porous media by two open-source flow and transport simulators: Amanzi and ParFlow. We also demonstrate its use for the simulation of coupled processes in novel multiphysics applications including the effect of multiphase flow on reaction rates at the pore scale with OpenFOAM, the role of complex biogeochemical processes in land surface models such as the E3SM Land Model (ELM) and the impact of surface–subsurface hydrological interactions on hydrogeochemical export from watersheds with the Advanced Terrestrial Simulator (ATS). These applications make it apparent that the availability of a well-defined yet flexible interface has the potential to improve the software development workflow, freeing up resources to focus on advances in process models and mechanistic understanding of coupled problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Tractometry of the Human Connectome Project: resources and insights

The Human Connectome Project (HCP) has become a keystone dataset in human neuroscience, with a plethora of important applications in advancing brain imaging methods and an understanding of the human brain. We focused on tractometry of HCP diffusion-weighted MRI (dMRI) data. We used an open-source software library (pyAFQ; https://yeatmanlab.github.io/pyAFQ) to perform probabilistic tractography and delineate the major white matter pathways in the HCP subjects that have a complete dMRI acquisition (n = 1,041). We used diffusion kurtosis imaging (DKI) to model white matter microstructure in each voxel of the white matter, and extracted tract profiles of DKI-derived tissue properties along the length of the tracts. We explored the empirical properties of the data: first, we assessed the heritability of DKI tissue properties using the known genetic linkage of the large number of twin pairs sampled in HCP. Second, we tested the ability of tractometry to serve as the basis for predictive models of individual characteristics (e.g., age, crystallized/fluid intelligence, reading ability, etc.), compared to local connectome features. To facilitate the exploration of the dataset we created a new web-based visualization tool and use this tool to visualize the data in the HCP tractometry dataset. Finally, we used the HCP dataset as a test-bed for a new technological innovation: the TRX file-format for representation of dMRI-based streamlines. We released the processing outputs and tract profiles as a publicly available data resource through the AWS Open Data program's Open Neurodata repository. We found heritability as high as 0.9 for DKI-based metrics in some brain pathways. We also found that tractometry extracts as much useful information about individual differences as the local connectome method. We released a new web-based visualization tool for tractometry—“Tractoscope” (https://nrdg.github.io/tractoscope). We found that the TRX files require considerably less disk space-a crucial attribute for large datasets like HCP. In addition, TRX incorporates a specification for grouping streamlines, further simplifying tractometry analysis.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Baltimore Social-Environmental Collaborative (BSEC) Doppler Lidar & Derived Products

This repository contains all processed Doppler‐lidar outputs from the PSU lidar deployed for the Baltimore Social‐Environmental Collaborative (BSEC) project. Vertical Stare Scans (fixed‐beam, vertical profiling): 1 Hz backscatter intensity (m⁻¹ sr⁻¹), signal‐to‐noise ratio (unitless), and Doppler vertical‐velocity (m s⁻¹) on ~30 m range gates, stored as CF-compliant NetCDF. Wind Profiles (horizontal‐wind retrieval): daily NetCDF outputs of retrieved horizontal wind speed (m s⁻¹) and direction (degrees), computed from the angled‐scan returns. Profile Statistics (summary statistics on the vertical velocity): 15 min windows (default) of mean, variance, skewness, kurtosis, high-frequency variance, etc., as a function of height; saved as CF-compliant NetCDF files. Boundary Layer Height (BLH) (fuzzy-logic output): 15 min BLH estimates (m), with lower/upper fuzzy bounds (m) and a quality flag (0–4) indicating data status (e.g., no data, good, below range, ran out of signal, cloud-topped). Cloud Base Height (Haar-gradient detection): 15 min estimates of cloud-base height (m) with a cloud-detection quality flag (0–3: none, low, moderate, high). All five product streams are organized by year and date under their own top-level folders (01_Vertical_Stare_Scans/ through 05_Cloud_Height/). Each folder contains a data_ /YYYY/ subdirectory with daily CF-compliant NetCDF outputs (96 windows per day at 15 min intervals). Global attributes in each file include creation history, version (2.0.0), institution, and source. Instrument & MeasurementsThe PSU Doppler Lidar samples aerosol backscatter (m⁻¹ sr⁻¹), signal-to-noise ratio, and radial velocity at ~1 Hz. Vertical stare scans point the beam straight up; after collecting angled scans through multiple elevation angles, the "Wind Profiles" product contains the fully retrieved horizontal wind speed and direction. Data were collected continuously at ~30 m range resolution, with a typical height ceiling of ~12 km. How to Use Open any NetCDF with Python's xarray, MATLAB, or similar CF-compliant tools. Stare scans and angled-scan retrievals (Wind Profiles) are CF-compliant daily NetCDF files. Profile-Statistics, BLH, and Cloud Height files are daily 15 min summaries (96 time steps per file). Inspect the included variables (e.g., vertical_velocity_variance, wind_speed, BLH, cloud_base_height) for your analyses. Use the quality flags (BLH_flag, cloud_flag) to filter out poor-quality retrievals. For more information or questions about processing methods, please contact:Nicholas E. Prince ⟨nec5299@psu.edu⟩Penn State Department of Meteorology & Atmospheric Science

Air Quality↗

NASA NTRS2012

Three Decades of High Energy Transients

Gamma-Ray Bursts are the most brilliant explosions in space. The first GRB was discovered on 1967, just over 40 years ago. It took several years and multiple generations of space and ground instruments to unravel some of the mysteries of this phenomenon. However, many questions remain open today. I will discuss the history, evolution and current status of the GRB field and its contributions in our understanding of the transient high energy sky. Finally, I will describe how GRBs can be utilized in future missions as tools, to probe the cosmic chemical evolution of the Universe Magnetars are magnetically powered rotating neutron stars with extreme magnetic fields (over 10(exp 14) Gauss). They were discovered in the X- and gamma-rays where they predominantly emit their radiation. Very few sources (roughly 24) have been found since their discovery in 1987. NASA's Fermi Gamma-ray Space Telescope was launched June 11, 2009; since then the Fermi Gamma-ray Burst Monitor (GBM) recorded emission from several magnetar sources. In total, six new sources were discovered between 2008 and 2011, with a synergy between Swift, RXTE, Fermi and the Interplanetary Network (IPN). I will give a short history of magnetars and describe how this, once relatively esoteric field, has emerged as a link between several astrophysical areas including Gamma-Ray Bursts.

Kouveliotou, Chryssa↗

NASA NTRSDate not supplied

A Comprehensive eVTOL Performance Evaluation Framework in Urban Air Mobility

In this paper, we developed an open-source simulation framework for the evaluation of electric vertical takeoff and landing vehicles (eVTOLs) in the context of Unmanned Traffic Management (UTM) and under the concept of Urban Air Mobility (UAM). Unlike most existing studies, the proposed framework combines the utilization of UTM and eVTOLs to develop a realistic UAM testing platform. For this purpose, we first develop an UTM simulator to simulate the real-world UAM environment. Then, instead of using a simplified eVOTL model, a high-fidelity eVTOL design tool, namely SUAVE, is employed and an dilation sub-module is introduced to bridge the gap between the UTM simulator and SUAVE eVTOL performance evaluation tool to elaborate the complete mission profile. Based on the developed simulation framework, experiments are conducted and the results are presented to analyze the performance of eVTOLs in the UAM environment.

Mrinmoy Sarkar↗

DOE OSTI2025

Ptychography at all wavelengths

Ptychography is a computational imaging technique that operates across multiple wavelength regimes, from electron (picometres) to X-ray (~0.1 nm), extreme ultraviolet (~10 nm) and visible light (micrometres). By reconstructing both amplitude and phase from diffraction patterns, ptychography enables high-resolution, quantitative imaging without conventional limitations imposed by lens-based optics. Ptychography has enabled advances across a range of scales: achieving deep-sub-angstrom resolution with electron microscopy, becoming an indispensable tool at X-ray synchrotron facilities worldwide and overcoming the trade-offs between resolution and field-of-view in optical imaging. This Primer provides a unified treatment of ptychography across these wavelength regimes. First, we discuss theoretical foundations, reconstruction algorithms, experimental considerations and wavelength-specific challenges. We then give examples of raw and processed data from various configurations and wavelengths. Next, we highlight key applications of ptychography in life sciences, materials science and industry. We also discuss data standards, open-source software implementations and best practices for ensuring reproducibility across different wavelength regimes. Finally, we consider limitations and future opportunities for ptychography. Together with accompanying datasets and code implementations, this Primer aims to serve newcomers and experienced practitioners in the field, facilitating broader adoption of ptychography across different disciplines.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

TChem v2.0 - A Software Toolkit for the Analysis of Complex Kinetic Models

TChem is an open source software library for solving complex computational chemistry problems and analyzing detailed chemical kinetic models. The software provides support for: complex kinetic models for gas-phase and surface chemistry; thermodynamic properties based on NASA polynomials; species production/consumption rates; stable time integrator for solving stiff time ordinary differential equations; and, reactor models such as homogenous gas-phase ignition (with analytical Jacobian matrices), continuously stirred tank reactor, plug-flow reactor. This toolkit builds upon earlier versions that were written in C and featured tools for gas-phase chemistry only. The current version of the software was completely refactored in C++, uses an object-oriented programming model, and adopts Kokkos as its portability layer to make it ready for the next generation computing architectures i.e., multi/many core computing platforms with GPU accelerators. We have expanded the range of kinetic models to include surface chemistry and have added examples pertaining to Continuously Stirred Tank Reactors (CSTR) and Plug Flow Reactor (PFR) models to complement the homogenous ignition examples present in the earlier versions. To exploit the massive parallelism available from modern computing platforms, the current software interface is designed to evaluate samples in parallel, which enables large scale parametric studies, e.g. for sensitivity analysis and model calibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Powered by dGen Webinar [Slides]

NLR's Powered By Webinar Series featuring NLR's dGen Modeling Tool. The Distributed Generation Market Demand (dGenTM) model simulates customer adoption of distributed energy resources for residential, commercial, and industrial entities in the United States or other countries through 2050. The model enables analysis at multiple geographic levels (national, state, and utility, or below) and offers sophistication in representation of decision-making regarding economic and behavioral considerations. Analysts have used dGen to answer questions about load forecasting and integrated resource planning, policy analysis, locational value of distributed energy resources, and more. dGen is open source, and various energy organizations - including independent system operators, regional transmission organizations, and the California Energy Commission - use the model internally.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗