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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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DOE OSTI2026

HydraGNN v5.0

HydraGNN v5.0 expands the code base into a more portable, scalable, and flexible framework for scientific graph learning, with particular strength in atomistic machine-learning interatomic potentials and large-scale distributed training. The release adds Fully Sharded Data Parallel (FSDP) support alongside existing DDP and DeepSpeed paths, including FSDP-aware checkpointing and optimizer integration, and introduces a configurable multi-precision training workflow supporting FP32, BF16, and FP64 across GPUs and Intel XPUs. For atomistic modeling, HydraGNN v5.0 strengthens its MLIP capabilities through dynamic graph construction at every forward pass, energy-conserving force prediction via automatic differentiation, and per-atom energy loss formulations, while extending EGNN models to properly handle periodic boundary conditions. The release also broadens model expressiveness through graph-level attribute conditioning, adds new multi-task and model-parallel extensions such as MACE support and encoder/decoder branch optimization, and expands application coverage with integrated examples for datasets including OC25, Nabla2-DFT, QCML, Open Polymers 2026, and OPF. In parallel, HydraGNN v5.0 improves production readiness through performance optimizations for large-scale runs, stratified sampling and linear-regression preprocessing utilities, and tested installation scripts for DOE supercomputers including Frontier, Aurora, Perlmutter, and Andes. Overall, the release advances HydraGNN as a robust software platform for scalable graph neural networks across materials science, chemistry, and scientific machine learning workflows

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

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 OSTI2026

Cyber-Informed Engineering Requirements Framework Use Cases

The requirement analysis use case effort leverages the Cyber-Informed Engineering (CIE) requirements framework to examine two real-world scenarios: Battery Energy Storage System (BESS) installation at the Flatirons Campus, NLR; SCADA improvement program. This work evaluates the existing requirements for each use case, applies the CIE requirements framework, and assesses the benefits and enhancements gained compared to the current requirements. The results will advance CIE from concept to practical application by identifying key opportunities for integrating CIE principles into established engineering workflows during the requirements phase.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Evaluation of AI-enabled Digital Documented Safety Analysis

The National Reactor Innovation Center (NRIC) is leading a transformative initiative to accelerate advanced reactor deployment by fundamentally reimagining how nuclear safety basis documentation is developed, reviewed, and maintained. Traditional Documented Safety Analysis (DSA) processes for DOE-authorized facilities rely on static, document-centric workflows that consume significant time and resources, exemplified by recent major licensing efforts requiring hundreds of thousands of staff hours and millions of pages of documentation review. These conventional approaches create barriers to the rapid, cost-effective deployment of advanced reactors that America's future energy needs demand. NRIC's DOE Authorization Digital Transformation Project addresses these challenges through an innovative framework that integrates artificial intelligence (AI), digital engineering, and systems-based data management into a cohesive digital ecosystem. This white paper presents NRIC's methodology for evaluating AI-enabled document generation capabilities within this broader digital infrastructure, using the Demonstration of Microreactor Experiments (DOME) facility as a pilot case study. The evaluation will assess an AI tool's ability to generate a Preliminary Documented Safety Analysis (PDSA) through progressive integration stages—from standalone document processing to full digital thread connectivity—while maintaining rigorous verification, validation, and regulatory acceptance standards. By establishing dynamic, traceable connections between design data and safety documentation, NRIC's approach has the potential to reduce both document development time and regulatory review cycles by as much as 50%, while simultaneously improving accuracy, consistency, and traceability. This initiative represents a critical step toward establishing reusable digital infrastructure that reactor developers can leverage to accelerate their path from concept to commercial operation, directly supporting NRIC's mission to demonstrate and deploy advanced nuclear energy technologies.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Designing FAIR Workflows at OLCF: Building Scalable and Reusable Ecosystems for HPC Science

High Performance Computing (HPC) centers, such as the Oak Ridge Leadership Computing Facility (OLCF), provide advanced infrastructure that enables scientific research at extreme scale. These centers operate with unique hardware configurations, specialized software environments, and elevated security re quirements that differ substantially from what most users encounter on their local systems. As a result, users often develop customized digital artifacts that are tightly coupled to the specific configuration of a given HPC center. Although necessary, this practice can lead to significant duplication of effort as multiple users independently create similar solutions to common problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Develop High-Throughput Workflows for Whole-Genome Sequencing and Insertion Site Screening (CRADA Final Report)

The engineering of microbes for biomanufacturing (e.g. of fuels, chemicals, materials) applications has advanced to a stage where researchers screen genetic libraries with millions of variations each for those with enhanced productivity. This screening, however, can be slow and expensive, as screening individual variants in a high-throughput yet cost-effective manner is challenging. In this project, we aimed to reduce by 3-fold costs associated with the sequencing aspects of the screening process (to determine which genetic variant is responsible for an observed change in productivity), while being able to process over 1,000 samples per batch.

60 APPLIED LIFE SCIENCES↗

NASA NTRSDate not supplied

Aerothermodynamic CFD Analysis

This presentation provides an introduction to two Computational Fluid Dynamics (CFD) codes, LAURA and FUN3D, which have been developed and widely used at NASA Langley Research Center in Entry, Descent, and Landing applications. A workflow using the LAURA and FUN3D CFD codes to predict aerodynamic and aerothermodynamic engineering quantities is presented. The presentation will cover the basics of setting up and running simulations using both CFD codes, as well as how to post-process results obtained from each code. More advanced topics will also be presented, including a state-of-the-art uncertainty quantification approach to be included in the next LAURA release, and a new geometry-based workflow used with FUN3D focused on replacing user-defined meshing with an adaptation-based approach.

Kyle B Thompson↗

NASA NTRS2026

PROTECT: Production and Reuse of Thermally Efficient Ceramic Thermal Protection Systems

PROTECT (Production and Reuse Of Thermally Efficient Ceramic TPS) is a NASA Early Career Initiative focused on developing the next generation of reusable ceramic thermal protection systems (TPS). This project addresses key challenges in TPS design, including temperature capability, thermal stability, and refurbishment time, by integrating novel material development with predictive modeling. Leveraging enhanced capabilities in NASA’s Porous Microstructure Analysis (PuMA) software, PROTECT introduces new modeling tools to predict the thermal and mechanical behavior of fibrous ceramic materials. These tools enable accurate prediction of performance metrics such as thermal conductivity and structural integrity, reducing reliance on costly physical testing. Preliminary advances in these areas will be presented. To support model validation, PROTECT is building a comprehensive database of raw material properties using advanced characterization techniques, including micro computed tomography (CT) scanning in collaboration with the University of Illinois Urbana-Champaign (UIUC). The presentation will detail the sampling workflows and analysis methods used to generate this detailed microstructural data and how it is used to develop improved models in PuMA. This multi-center collaboration, spanning NASA (JSC, ARC, KSC, GRC), Oak Ridge National Laboratory, UIUC, and SpaceX, is developing tailored TPS solutions for LEO, lunar, and Martian missions. By bridging heritage systems with the demands of modern spaceflight, PROTECT contributes to the advancement of reusable TPS technologies for future exploration missions.

Propulsion, Refractory, and Coating Materials↗

NASA NTRS2026

PROTECT: Production and Reuse of Thermally Efficient Ceramic Thermal Protection Systems

Propulsion, Refractory, and Coating Materials↗

NASA NTRSDate not supplied

Lunar Gateway Charging and Effects on Low-Energy Electron Measurements

The Electron Electrostatic Analyzer (EEA) is part of the HERMES instrument suite on Lunar Gateway and is designed to measure electrons in the energy range from 1 eV to 18 keV. Electrons in this range can be deflected or blocked from entering a detector by electric fields from a charged spacecraft platform, so many heliophysics missions (MMS, Cluster, etc.) use active potential control to minimize stray electric fields which would corrupt low-energy plasma measurements. Gateway, however, does not have such capabilities so the surface charging effects will influence the electron data. Further, some elements of Gateway partially block the instrument’s field of view to space. The effects of the Gateway platform on the low-energy electron population must be understood to maximize the accuracy of the EEA data. To investigate the electrostatic environment near Gateway and its effects on the EEA measurements, we use Nascap-2K to model the expected charging of Gateway under representative solar wind, magnetosheathic, and magnetospheric conditions. Next, we use the potential and electric field outputs from Nascap-2K along with in-house particle tracing codes to investigate how low-energy electrons are perturbed, blocked, or deflected by the spacecraft. We discuss how these perturbations impact the plasma moments computed from the EEA data and possible approaches for correcting the charging effects including application of advanced methods such as neural networks. In addition to electrons from the space environment being influenced by the electrostatic environment around Gateway, photoelectrons generated on Gateway surfaces will also be measured by EEA. We are investigating how knowledge of the potentials of various Gateway surfaces can be extracted from these measured photoelectrons using advanced numerical modeling and analysis. Such information would be valuable for validating charging models and planning mission operations around the platform. Finally, we discuss how the specific workflow developed for Gateway can be extended to a generalized process that is applicable to other future missions. As the space industry prepares for human exploration beyond low-Earth orbit, the need to obtain accurate space weather data from rideshare science payloads is critical. Our process for removing platform effects from the science data serves as a pathfinder for leveraging advanced simulations to maximize science returns and ensure the safety and success of future crewed missions.

Miles Bengtson↗

DOE OSTI2025

High fidelity multiphysics tightly coupled model for a lead cooled fast reactor concept and application to statistical calculation of hot channel factors

A tightly coupled multiphysics code system is established using the MOOSE framework for hot channel factor (HCF) evaluation on a Lead Fast Reactor (LFR) concept. The coupled system is driven by the Griffin multiphysics coupling capability under which the MOOSE Heat Transfer module and NekRS computational fluid dynamics solver are coupled for conjugate heat transfer using the Cardinal application. The coupled capability is demonstrated on an LFR assembly model based on materials and geometry of a prototypical lead-cooled fast reactor design by Westinghouse Electric Company, LLC. Moreover, the work integrates the Multiphysics Object Oriented Simulation Environment (MOOSE) Stochastic Tools Module (STM) to perform calculations for statistical analysis of HCF. Furthermore, the coupling strategy and workflow demonstrated in this paper is not only useful for predicting accurate hot channel factors for different kinds of advanced reactors but also for other engineering applications such as control rod worth assessment, generation of high-fidelity database for Artificial intelligence (AI)/machine learning (ML) training, design optimization and multi-resolution modeling.

Cardinal↗

DOE OSTI2025

HARD: A performance portable radiation hydrodynamics code based on FleCSI framework

Hydrodynamics And Radiation Diffusion (HARD) is an open-source application for high-performance simulations of compressible hydrodynamics with radiation-diffusion coupling. Built on the FleCSI (Bergen et al., 2021 [1]) (Flexible Computational Science Infrastructure) framework, HARD expresses its computational units as tasks whose execution can be orchestrated by multiple back-end runtimes, including Legion (Bauer et al., 2012 [2]), MPI (Forum, 1994 [3]), and HPX (Kaiser et al., 2020 [4]). Node-level parallelism is handled through Kokkos (Edwards et al., 2014 [5]), providing a single-source, portable code base that runs efficiently on laptops, small homogeneous clusters, and the largest heterogeneous supercomputers currently available. To ensure scientific reliability, HARD includes a regression test suite that automatically reproduces canonical verification problems such as the Sod and LeBlanc shock tubes, and the Sedov blast wave, comparing numerical solutions against known analytical results. The project is distributed under an OSI-approved license, hosted on GitHub, and accompanied by reproducible build scripts and continuous integration workflows. This combination of performance portability, verification infrastructure, and community-focused development makes HARD a sustainable platform for advancing radiation hydrodynamics research across multiple domains.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Market optimization and technoeconomic analysis of hydrogen-electricity coproduction systems

Decarbonization efforts across North America, Europe, and beyond rely on variable renewable energy sources such as wind and solar, as well as alternative fuels, such as hydrogen, to support the sustainable energy transition. These advancements have prompted a need for more flexibility in the electric grid to complement non-dispatchable energy sources and increased demand from electrification. Integrated energy systems are well suited to provide this flexibility, but conventional technoeconomic modeling paradigms neglect the time-varying dynamic nature of the grid and thus undervalue resource flexibility. In this work, we develop a computational optimization framework for dynamic market-based technoeconomic comparison of integrated energy systems that coproduce low-carbon electricity and hydrogen (e.g., solid oxide fuel cells, solid oxide electrolysis) against technologies that only produce electricity (e.g., natural gas combined cycle with carbon capture) or only produce hydrogen. Our framework starts with rigorous physics-based process models, built in the open-source Institute for the Design of Advanced Energy Systems (IDAES) modeling and optimization platform, for six energy process concepts. Using these rigorous models and a workflow to optimally design each technology, the framework is shown to be capable of evaluating new and emerging technologies in varying energy markets under a plethora of future scenarios (i.e., renewables penetration, carbon tax, etc.). Ultimately, our framework finds that solid oxide fuel cell-based coproduction systems achieve positive profits for 85% of the analyzed market scenarios. From these market optimization results, we use multivariate linear regression (R 2 values up to 0.99) to determine which electricity price statistics are most significant to predict the optimized annual profit of each system. The proposed framework provides a powerful tool for directly comparing flexible, multi-product energy process concepts to help discern optimal technology and integration options.

08 HYDROGEN↗

DOE OSTI2024

HPC-FAIR: A Framework Managing Data and AI Models for Analyzing and Optimizing Scientific Applications

The increasing reliance on machine learning (ML) to analyze and optimize large-scale scientific applications on supercomputers faces a significant bottleneck: the lack of readily available, high-quality training datasets and the difficulty in reusing existing AI models. This project was motivated by the urgent need to address the “FAIR” principles (Findability, Accessibility, Interoperability, Reusability) for both training datasets and AI models in the high-performance computing (HPC) domain. The project developed HPC-FAIR, a high-performance computing data management framework designed to centralize HPC-related datasets and AI models within a unified hub. To ensure interoperability, the framework established a standardized representation and vocabulary (ontology) for both data and models. HPC-FAIR also implemented automated workflows to streamline data processing, model access, and benchmarking. Additionally, the project focused on optimizing data harnessing efficiency through advanced techniques like deep reuse and compression-based analytics.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2007

Sensor Webs with a Service-Oriented Architecture for On-demand Science Products

This paper describes the work being managed by the NASA Goddard Space Flight Center (GSFC) Information System Division (ISD) under a NASA Earth Science Technology Ofice (ESTO) Advanced Information System Technology (AIST) grant to develop a modular sensor web architecture which enables discovery of sensors and workflows that can create customized science via a high-level service-oriented architecture based on Open Geospatial Consortium (OGC) Sensor Web Enablement (SWE) web service standards. These capabilities serve as a prototype to a user-centric architecture for Global Earth Observing System of Systems (GEOSS). This work builds and extends previous sensor web efforts conducted at NASA/GSFC using the Earth Observing 1 (EO-1) satellite and other low-earth orbiting satellites.

Mandl, Daniel↗

NASA NTRSDate not supplied

Supporting Exploration Missions by Enabling Exploration Mission System Software

Future exploration missions will consist of a multitude of data sources, systems, and operators collaborating to complete mission objectives. Presently, NASA is instantiating the contractual mechanisms, such as the xEVAS and HLS contracts, to produce these mission assets. Architectural planning is also underway to establish the networking protocols and infrastructure to digitally create and connect mission elements, such as LunaNET. However, without new horizontally integrated data systems, these advancements will be limited in their ability to get mission data appropriately integrated into the plan, train, fly, explore workflow of the operations workforce. Here we describe several mission system software development efforts underway that are designed to support human spaceflight missions. We describe the current iterations of a suite of tools to support EVA procedure authoring and execution, for both ISS and Artemis missions, as well as a software solution to establish and interact with mission context and data products. These tools have been developed iteratively and continue to be tested in several NASA facilities such as the Neutral Buoyancy Lab (NBL), Artemis field testing, and in present-day International Space Station (ISS) operations on orbit. Our solutions demonstrate how software development can be aligned with ongoing operations development activities to discover the features that best support future human spaceflight missions.

EVA Mission System Software↗

NASA NTRSDate not supplied

Supporting Exploration Missions by Enabling Exploration Mission System Software

Future exploration missions will consist of a multitude of data sources, systems, and operators collaborating to complete mission objectives. Presently, NASA is instantiating the contractual mechanisms, such as the Exploration Extravehicular Activity Services (xEVAS) and Human Landing System (HLS) contracts, to produce these mission assets. Architectural planning is also underway to establish the networking protocols and infrastructure to digitally create and connect mission elements, such as LunaNET. However, without new horizontally integrated data systems, these advancements will be limited in their ability to get mission data appropriately integrated into the plan, train, fly, explore workflow of the flight operations workforce. Here we describe several mission system software development efforts underway that are designed to support human spaceflight missions. This paper describes the current iterations of a suite of tools to support EVA procedure authoring and execution, and mission context creation for both International Space Station (ISS) and Artemis missions. These tools have been developed iteratively and continue to be used in present-day ISS operations on orbit and in several NASA facilities such as the Neutral Buoyancy Lab (NBL) and Artemis field testing. These solutions demonstrate how software development can be aligned with ongoing operations development activities to discover the features that best support both current and future human spaceflight missions.

Matthew J. Miller↗

NASA NTRSDate not supplied

Supporting Exploration Missions by Enabling Exploration Mission System Software

Future exploration missions will consist of a multitude of data sources, systems, and operators collaborating to complete mission objectives. Presently, NASA is instantiating the contractual mechanisms, such as the Exploration Extravehicular Activity Services (xEVAS) and Human Landing System (HLS) contracts, to produce these mission assets. Architectural planning is also underway to establish the networking protocols and infrastructure to digitally create and connect mission elements, such as LunaNET. However, without new horizontally integrated data systems, these advancements will be limited in their ability to get mission data appropriately integrated into the plan, train, fly, explore workflow of the flight operations workforce. Here we describe several mission system software development efforts underway that are designed to support human spaceflight missions. This paper describes the current iterations of a suite of tools to support EVA procedure authoring and execution, and mission context creation for both International Space Station (ISS) and Artemis missions. These tools have been developed iteratively and continue to be used in present-day ISS operations on orbit and in several NASA facilities such as the Neutral Buoyancy Lab (NBL) and Artemis field testing. These solutions demonstrate how software development can be aligned with ongoing operations development activities to discover the features that best support both current and future human spaceflight missions.

Matthew Miller↗