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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Updates on the Predictive Materials Modeling Software Tools

Updates on NASA‘s efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. The PMM effort is part of the Entry Systems Modeling (ESM) project under NASA’s Game Changing Development (GCD) program. To reduce the need for extensive testing and accelerate the design cycle process, ESM is developing simulation and modeling tools that enable the characterization of the properties of thermal protection materials and their response to extremely hot plasma. The Porous Microstructure Analysis (PuMA) software has been developed to compute effective material properties and perform material response simulations on digitized microstructures of porous media. PuMA is able to import three-dimensional digital images obtained from X-ray microtomography or to generate artificial microstructures that mimic real materials. PuMA also provides a module for interactive 3D visualizations. Version 3, which was recently released as open-source, includes modules to compute simple morphological properties such as porosity, volume fractions, pore diameter, and specific surface area. Additional capabilities include the determination of effective thermal and electrical conductivity (both radiative and solid conduction - including the ability to simulate local anisotropy for the latter); effective diffusivity and tortuosity from the continuum to the rarefied regime; techniques to determine the local material orientation, as well as mechanical properties (elasticity coefficients), and permeability. Computed properties are then used to inform a macro-scale material response model, such as those implemented in the Porous material Analysis Toolbox based on OpenFOAM (PATO) software developed within ESM. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale, assuming Local Thermal Equilibrium. Recent efforts include the development of a mechanical erosion model as well as a unified model allowing an intrinsic coupling between fluid and material. Comparison to flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI] and Mars 2020 MEDLI2) is critical in order to validate these computational tools. Examples of ablative material response using the code will be presented, including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrated the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains through the use of massively parallel computations.

material modeling↗
NASA NTRSDate not supplied

Influence Network: Network visualization of influence between stories for Earth Science data and information exploration

Using storytelling to present data has been demonstrated as an effective way to help data users gain deeper insight of information. For this purpose, the “Data in Action” story concept has been adopted by NASA Commercial Smallsat Data Acquisition (CSDA) Program to encourage creating and sharing data information in story form. To aid researchers in exploring similar stories and data in their fields of interest, we created an “Influence Network” within the “Data in Action” framework. The Influence Network is a data visualization system component which gathers information of story relationships using a concept called “influence,” which we define based on the number of visits and keyword similarity between stories. The visualization then provides insights into the influence flows between different stories within the system. The visualization of this “Influence Network” focuses on one story at a time, introducing a time series of neighbor stories that have the most influence to the currently focused story. By focusing on views over time and visualizing influence flows between stories, we aim to assist authors in understanding how their readers perceive their stories as well as advancing their methods for delivering more meaningful stories to expand and lower the barrier to use of CSDA datasets.

Dan Pham↗
NASA NTRS2023

PY4 Four-CubeSat Swarm of PyCubed-Based Spacecraft

PY4 is a low-cost, rapid-turn-around, four-satellite technology demonstration based on the open-source PyCubed avionics framework. PyCubed is an open-source, radiation-tested CubeSat avionics platform that integrates power, computing, communication, and attitude determination and control functionality into a single low-cost module programmable entirely in the programming language Python.

Jan Michael Stupl↗
DOE OSTI2020

Regulatory Development & Support for Advanced Reactor Technology Program

During 2012, the Department of Energy (DOE) instituted an Advanced Reactor Concepts Technical Review Panel process to evaluate viable reactor concepts from industry and identify research and development needs. Early in the process, the Technical Review Panel members and advanced reactor designers noted the need to develop a regulatory framework for non-light water advanced reactors to reduce risk and uncertainty to the industry. Concurrently, and in response to Congressional direction, the Nuclear Regulatory Commission (NRC) provided a report to Congress on advanced reactors. In this report, NRC noted that several reactor vendors also identified the need for regulatory guidance for advanced non-light water reactor designs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Empowering Scientific Innovation Through An Integrated Research Infrastructure: The Role of the Advanced Computing Ecosystem

As the landscape of computational science evolves, the Department of Energy (DOE) is reimagining the roles of its large-scale computing facilities to meet emerging research challenges. The Integrated Research Infrastructure (IRI) program aims to transform how experiments are designed, conducted, and shared, with significant impacts on all stakeholders. In response, the Oak Ridge Leadership Computing Facility (OLCF) has established the Advanced Computing Ecosystem (ACE), a strategic framework to prepare its hardware, software, and experimental capabilities for the IRI era. ACE focuses on integrating novel compute environments, orchestrating advanced workflows, and developing foundational technologies, ensuring a seamless transition to IRI while accelerating scientific discovery. This paper outlines ACE's role in advancing OLCF's mission and its impact on the future of computational science.

Widener, Patrick↗
DOE OSTI2023

MOOSE Optimization Module Overview: Application to Residual Stress Inversion in Nuclear Fuel Plates

Manufacturing methods, material selections and unique plate geometries used in low enriched uranium plate fuels for the High Performance Research Reactor (HPRR) have led to concerns about the residual stresses effect on bond strength of the fuel/cladding interfaces and overall fuel performance under irradiation. The current HPRR plate fuel test program performed residual stress calculations using the contour method with experimental displacement data obtained by incrementally cutting the plate fuel. In this work, we use a gradient based inverse optimization module developed within the MOOSE framework to estimate normal and shear residual stresses within the plate fuels using displacement data taken from a cut placed in the HPRR fuel plate. These results are verified against residual stress calculations obtained from the contour method. The inversion protocol used in this work utilizes two meshes to separately discretize the physics and parameter space. This allows a fine mesh to be used to fully resolve the physics and geometry of the forward problem. A coarser mesh is used to resolve the parameter space with spatially varying mesh density determined from a sensitivity analysis. The adaptive resolution of the parameter space essentially has the effect of regularization as it is designed to achieve the bias-variance tradeoff.

42 ENGINEERING↗
DOE OSTI2025

Cluster Dynamics Modeling Needs for the Advanced Materials and Manufacturing Technologies Program

This milestone report aims to identify and assess the cluster dynamics (CD) modeling requirements within the Department of Energy's Office of Nuclear Energy (DOE-NE) Advanced Materials and Manufacturing Technologies (AMMT) program and to communicate these needs to the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The goal is to ensure NEAMS is well-informed about the CD modeling requirements to support AMMT's mission of accelerating the development, qualification, demonstration, and deployment of advanced structural materials and manufacturing for nuclear energy applications. CD modeling is an essential tool for predicting the degradation of structural materials under irradiation, which is a key component of AMMT's accelerated qualification process. The AMMT program focuses on both additively manufactured and wrought structural alloys, such as laser powder-bed fusion 316H austenitic stainless steel, alloy 709, Haynes 244, and alloy 617. These materials require a generalized CD modeling framework to facilitate rapid model development and computational simulation. A flexible, generalized CD software, similar to the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework, would enable modeling of various cluster types, including defect clusters, defect-solute clusters, and multicomponent clusters, incorporating thermodynamics and kinetics parameters. Radiation effects, microstructural feature evolution, and multi-dimensional modeling are critical considerations for the CD model. The usability of the CD code should allow for easy modification and coupling with MOOSE-based simulations. Additionally, the software should adhere to Nuclear Quality Assurance-1 standards, include a testing suite for verification and validation, and be version-controlled within a national laboratory-managed Git repository. Benchmark problems are needed to assess code predictions and performance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2006

International Space Station: National Laboratory Education Concept Development Report

The International Space Station (ISS) program has brought together 16 spacefaring nations in an effort to build a permanent base for human explorers in low-Earth orbit, the first stop past Earth in humanity's path into space. The ISS is a remarkably capable spacecraft, by significant margins the largest and most complex space vehicle ever built. Planned for completion in 2010, the ISS will provide a home for laboratories equipped with a wide array of resources to develop and test the technologies needed for future generations of space exploration. The resources of the only permanent base in space clearly have the potential to find application in areas beyond the research required to enable future exploration missions. In response to Congressional direction in the 2005 National Aeronautics and Space Administration (NASA) Authorization Act, NASA has begun to examine the value of these unique capabilities to other national priorities, particularly education. In early 2006, NASA invited education experts from other Federal agencies to participate in a Task Force charged with developing concepts for using the ISS for educational purposes. Senior representatives from the education offices of the Department of Defense, Department of Education, Department of Energy, National Institutes of Health, and National Science Foundation agreed to take part in the Task Force and have graciously contributed their time and energy to produce a plan that lays out a conceptual framework for potential utilization of the ISS for educational activities sponsored by Federal agencies as well as other future users.

Education↗
NASA NTRS2012

Bringing Together Users and Developers of Forest Biomass Maps

Forests store carbon and thus represent important sinks for atmospheric carbon dioxide. Reducing uncertainty in current estimates of the amount of carbon in standing forests will improve precision of estimates of anthropogenic contributions to carbon dioxide in the atmosphere due to deforestation. Although satellite remote sensing has long been an important tool for mapping land cover, until recently aboveground forest biomass estimates have relied mostly on systematic ground sampling of forests. In alignment with fiscal year 2010 congressional direction, NASA has initiated work toward a carbon monitoring system (CMS) that includes both maps of forest biomass and total carbon flux estimates. A goal of the project is to ensure that the products are useful to a wide community of scientists, managers, and policy makers, as well as to carbon cycle scientists. Understanding the needs and requirements of these data users is helpful not just to the NASA CMS program but also to the entire community working on carbon-related activities. To that end, this meeting brought together a small group of natural resource managers and policy makers who use information on forests in their work with NASA scientists who are working to create aboveground forest biomass maps. These maps, derived from combining remote sensing and ground plots, aim to be more accurate than current inventory approaches when applied at local and regional scales. Meeting participants agreed that users of biomass information will look to the CMS effort not only to provide basic data for carbon or biomass measurements but also to provide data to help serve a broad range of goals, such as forest watershed management for water quality, habitat management for biodiversity and ecosystem services, and potential use for developing payments for ecosystem service projects. Participants also reminded the CMS group that potential users include not only public sector agencies and nongovernmental organizations but also the private sector because much forest acreage in the United States is privately held and needs data for forest management. Additional key outcomes identified by meeting participants include the following: (1) Priority should be given to building into the biomass product ease of use and low costs (including costs of hardware, software, and analysis requirements), (2) CMS products should also be relevant to other biomass measures for forest watershed management, habitat protection for biodiversity, and assessment of markets for ecosystem services, (3) CMS leadership should engage with the Subsidiary Body for Scientific and Technological Advice of the United Nations Framework Convention on Climate Change as they establish measuring, reporting, and verification standards, and (4) CMS leadership should continue to keep sister agencies and other organizations informed as CMS develops, particularly via the agencies active in the U.S. Global Change Research Program Carbon Cycle Interagency Working Group (U.S. Geological Survey, U.S. Department of Agriculture, and National Oceanic and Atmospheric Administration) and nongovernmental organizations.

Forest↗
NASA NTRS1996

Improving Conceptual Design for Launch Vehicles

This report summarizes activities performed during the second year of a three year cooperative agreement between NASA - Langley Research Center and Georgia Tech. Year 1 of the project resulted in the creation of a new Cost and Business Assessment Model (CABAM) for estimating the economic performance of advanced reusable launch vehicles including non-recurring costs, recurring costs, and revenue. The current year (second year) activities were focused on the evaluation of automated, collaborative design frameworks (computation architectures or computational frameworks) for automating the design process in advanced space vehicle design. Consistent with NASA's new thrust area in developing and understanding Intelligent Synthesis Environments (ISE), the goals of this year's research efforts were to develop and apply computer integration techniques and near-term computational frameworks for conducting advanced space vehicle design. NASA - Langley (VAB) has taken a lead role in developing a web-based computing architectures within which the designer can interact with disciplinary analysis tools through a flexible web interface. The advantages of this approach are, 1) flexible access to the designer interface through a simple web browser (e.g. Netscape Navigator), 2) ability to include existing 'legacy' codes, and 3) ability to include distributed analysis tools running on remote computers. To date, VAB's internal emphasis has been on developing this test system for the planetary entry mission under the joint Integrated Design System (IDS) program with NASA - Ames and JPL. Georgia Tech's complementary goals this year were to: 1) Examine an alternate 'custom' computational architecture for the three-discipline IDS planetary entry problem to assess the advantages and disadvantages relative to the web-based approach.and 2) Develop and examine a web-based interface and framework for a typical launch vehicle design problem.

John R. Olds↗
NASA NTRSDate not supplied

An Integrated Recursive Framework for Arbitrarily Multiscale and Multi-fidelity Modeling

The NASA Multiscale Analysis Tool (NAMSAT) serves as a state-of-the-art, “plug and play,” massively multiscale modeling (M3) platform for hierarchical materials and structures. The development of NASMAT has focused on modularity, upgradability and maintainability, interoperability, and utility. Application Program Interfaces (APIs) have been developed to facilitate the integration NASMAT into other programs (commercial, research, and user-defined) as well as the integration of other codes into NASMAT. NASMAT is an integrated, recursive platform that seamlessly allows for an arbitrary number of scales, and a variety of modeling fidelity, in a single, non-linear analysis. Thus, the macroscopic response of a material can be directly linked to the behavior of the microstructure(s), including subscale defects, making it a suitable tool for integrated computational materials engineering (ICME) because . Examples using NASMAT for simulation of polycrystalline metals at elevated temperatures will be presented.

Multiscale Modeling↗
DOE OSTI2022

On the mechanism of intermolecular nitrogen-atom transfer from a lattice-isolated diruthenium nitride intermediate

Catalyst confinement within microporous media provides the opportunity to site isolate reactive intermediates, enforce intermolecular functionalization chemistry by co-localizing reactive intermediates and substrates in molecular-scale interstices, and harness non-covalent host–guest interactions to achieve selectivities that are complementary to those accessible in solution. As part of an ongoing program to develop synthetically useful nitrogen-atom transfer (NAT) catalysts, we have demonstrated intermolecular benzylic amination of toluene at a Ru 2 nitride intermediate confined within the interstices of a Ru2-based metal–organic framework (MOF), Ru 3 (btc) 2 X 3 (btc = 1,3,5-benzenetricarboxylate, i.e., Ru-HKUST-1 for X = Cl). Nitride confinement within the extended MOF lattice enabled intermolecular C–H functionalization of benzylic C–H bonds in preference to nitride dimerization, which was encountered with soluble molecular analogues. Detailed study of the kinetic isotope effects (KIEs, i.e., k H /k D ) of C–H amination, assayed both as intramolecular effects using partially labeled toluene and as intermolecular effects using a mixture of per-labeled and unlabeled toluene, provided evidence for restricted substrate mobility on the time scale of interstitial NAT. Analysis of these KIEs as a function of material mesoporosity provided approximate experimental values for functionalization in the absence of mass transport barriers. Here, we disclose a combined experimental and computational investigation of the mechanism of NAT from a Ru 2 nitride to the C–H bond of toluene. Computed kinetic isotope effects for a H-atom abstraction (HAA)/radical rebound (RR) mechanism are in good agreement with experimental data obtained for C–H amination at the rapid diffusion limit. These results provide the first detailed analysis of the mechanism of intermolecular NAT to a C–H bond, bolster the use of KIEs as a probe of confinement effects on NAT within MOF lattices, and provide mechanistic insights unavailable by experiment because rate-determining mass transport obscured the underlying chemical kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Optimizing the hit finding algorithm for liquid argon TPC neutrino detectors using parallel architectures

Neutrinos are particles that interact rarely, so identifying them requires large detectors which produce lots of data. Processing this data with the computing power available is becoming even more difficult as the detectors increase in size to reach their physics goals. Liquid argon time projection chamber (LArTPC) neutrino experiments are expected to grow in the next decade to have 100 times more wires than in currently operating experiments, and modernization of LArTPC reconstruction code, including parallelization both at data- and instruction-level, will help to mitigate this challenge. The LArTPC hit finding algorithm is used across multiple experiments through a common software framework. In this paper we discuss a parallel implementation of this algorithm. Using a standalone setup we find speedup factors of two times from vectorization and 30–100 times from multi-threading on Intel architectures. The new version has been incorporated back into the framework so that it can be used by experiments. On a serial execution, the integrated version is about 10 times faster than the previous one and, once parallelization is enabled, more speedups comparable to the standalone program are achieved.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Analysis and Planning Framework for Nuclear Plant Transformation

Commercial nuclear power in the United States has been an unqualified success by any measure, providing low cost, carbon-free, and safe baseload electricity for decades. The industry today is at the peak of its historical performance in terms of generation output, reliable operations, and demonstrated nuclear safety. However, it is no longer among the lowest-cost electric generation sources with the emergence of subsidized renewables and shale gas generation. The business model that has served the operating nuclear fleet so well over its life is now a drag on cost performance due to its reliance on a large highly skilled labor force. In contrast, digital technology and innovation are enabling dramatic efficiencies in energy production, resulting in fierce competition for a commodity such as electricity. The nuclear power industry has responded to this challenge with many initiatives to improve efficiency and modernize plant equipment, especially where reliability and obsolescence issues are pressing. However, it would be a missed opportunity to merely modernize the plant components and the work processes of an outdated business model that was formulated to manage the technology of the 1960s. Rather, the greater opportunity is to transform that business model to one that fully exploits the capabilities of modern digital technology, resulting in substantially lower production costs and sustainable market viability. One successful example of such transformation is the concept of Integrated Operations, which was introduced into the North Sea oil and gas industry a couple of decades ago when the profitability of operating these fields was severely threatened by low world petroleum prices and the high overhead of operating the offshore oil and gas platforms. This effort resulted in significant changes to how these oil fields were operated and allowed the industry to continue profitable operation of these platforms. This example has some remarkable parallels to the U.S. commercial nuclear industry as described in the next section. This report provides an analysis and planning framework for such a nuclear plant operating model transformation based on the transferable learnings from the North Sea transformation. This framework is termed Integrated Operations for Nuclear or ION. This report describes the key principles and methods of Integrated Operations and how they are being applied in a collaboration between the DOE Light Water Reactor Sustainability Program and Xcel Energy in an initiative to transform its operating model for performance improvement and long-term sustainability. It describes a method to bring the operating costs of a nuclear fleet in line with market-based pricing, transforming work functions to reduce cost with technology innovations. This initiative will continue over the next several years in the detailed development of transformative concepts for nuclear plants, which will be published as follow-up to this initial report on Integrated Operations for Nuclear.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Innovative Strategies for Long-Term Monitoring of Complex Groundwater Plumes at DOE’s Legacy Sites (Workshop Report)

Most remaining Department of Energy (DOE) sites will require extended periods of institutional control, especially at complex groundwater sites where attenuation-based strategies have been implemented to facilitate closure. The current practice of monitoring—obtaining and analyzing contaminant concentration in groundwater samples at numerous wells—will account for a large portion of the projected life-cycle at these DOE sites unless a new approach is adopted. State-of-the-art technologies are being developed, including in situ sensors, geophysics, radiation mapping, numerical modeling and AI/ML. These technologies can optimize monitoring strategies in space and time, provide spatially extensive information at vulnerable regions and/or provide more continuous monitoring at lower cost. As part of DOE’s Office of Environmental Management (DOE-EM’s) efforts to advance long-term monitoring systems, an in-person/virtual hybrid workshop was hosted by Savannah River National Laboratory (SRNL) on January 24 and 25, 2023, in Augusta, Georgia. Because DOE-EM’s complex sites will eventually be transferred to DOE’s Office of Legacy Management (DOE-LM), representatives of DOE-LM were important participants in the workshop. The purpose of the workshop was to identify challenges and opportunities for deploying advanced technologies for long-term monitoring at DOE sites. The key questions during the workshop were: 1) the regulatory acceptance of replacing a process that traditionally has used laboratory sampling and analysis of groundwater samples, and 2) the application of this strategy to the southwestern arid sites that include many of the remaining DOE-EM and DOE-LM complex groundwater plumes. Characteristics common to most arid sites present both limitations and opportunities for advanced technologies. DOE-EM has funded a National Laboratory team from SRNL, Lawrence Berkeley National Laboratory (LBNL), and Pacific Northwest National Laboratory (PNNL) to establish the overarching framework of long-term monitoring by systematically combining advanced hardware and software technologies. This project is titled “Advanced Long-Term Environmental Monitoring Systems (ALTEMIS)” and is sponsored by the DOE-EM Technology Development Program. The multi-laboratory team is currently developing and testing innovative monitoring strategies, including the use of in situ groundwater sensors, geophysics, drone/satellite-based remote sensing, reactive transport modeling, and artificial intelligence/machine learning (AI/ML). The project’s demonstration testbed is at the Savannah River Site (SRS) F-Area Seepage Basins, where a well-characterized complex groundwater plume composed of uranium and other radionuclides is in the latter stages of remediation. The workshop included more than 70 participants, presentations, a field visit to F-Area, breakout working groups, and large group discussion. Participants developed recommendations on five topics: in situ sensors, spatially integrative tools, challenges to regulatory acceptance, AI/ML strategies, and transitioning sites to DOE-LM.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

M3SF-24LL010301062-Surface Complexation/Ion Exchange Data Integration for Radionuclide Sorption to Clay Minerals

This progress report (Level 3 Milestone Number M3SF-24LL010301062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite International Collaborations Work Package SF-24LL01030106. The activity is focused on our long-term commitment to engaging our partners in international nuclear waste repository research. The focus of this milestone is the establishment of international collaborations for sorption modeling and the associated impacts of unlocking larger, community-based datasets. More specifically, we are developing a database framework for Spent Fuel and Waste and Science Technology (SFWST) that is aligned with the Helmholtz Zentrum Dresden Rossendorf (HZDR) and other international sorption database development groups in support of the database needs of the SFWST program.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Catastrophic Cooling in Superwinds. III. Nonequilibrium Photoionization

Observations of some starburst-driven galactic superwinds suggest that strong radiative cooling could play a key role in the nature of feedback and the formation of stars and molecular gas in star-forming galaxies. These catastrophically cooling superwinds are not adequately described by adiabatic fluid models, but they can be reproduced by incorporating nonequilibrium radiative cooling functions into the fluid model. In this work, we have employed the atomic and cooling module maihem implemented in the framework of the flash hydrodynamics code to simulate the formation of radiatively cooling superwinds as well as their corresponding nonequilibrium ionization (NEI) states for various outflow parameters, gas metallicities, and ambient densities. We employ the photoionization program cloudy to predict radiation- and density-bounded photoionization for these radiatively cooling superwinds, and we predict UV and optical line emission. Our nonequilibrium photoionization models built with the NEI states demonstrate the enhancement of C iv, especially in metal-rich, catastrophically cooling outflows, and O vi in metal-poor ones.

Cooling flows↗
DOE OSTI2022

MAUD Interface Tool Kit (MILK)

Materials Analysis Using Diffraction (MAUD) is an open source Rietveld refinement program which fits diffraction models to diffraction spectra allowing quantitative diffraction analysis. The scripting interface developed here using python facilitates the choice of parameters to refine during the Rietveld fitting process and provides a simple MPI framework for running MAUD instances in parallel. The scripting language facilitates batch, custom, and reproducible Rietveld refinements of large datasets.

Savage, Daniel↗