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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 OSTI2024

WaterTAP 0.12 Release

The Water treatment Technoeconomic Assessment Platform (WaterTAP) is an open-source Python-based software package that supports the simulation and optimization of process-scale water treatment trains. WaterTAP seeks to provide the broader water research community with an integrated modeling capability to evaluate cost, energy, and environmental tradeoffs across water treatment options and identify high impact opportunities for innovation including novel materials, processes, and systems. An updated version of WaterTAP is released quarterly and each includes documentation and release notes.

IDAES↗

DOE OSTI2024

WaterTAP 1.0 Release

AS↗

DOE OSTI2022

Discovery of Innovative Polymers for Next-Generation Gas-Separation Membranes using Interpretable Machine Learning

Polymer membranes perform innumerable separations with far-reaching environmental implications. Despite decades of research on membrane technologies, design of new membrane materials remains a largely Edisonian process. To address this shortcoming, we demonstrate a generalizable, accurate machine-learning (ML) implementation for the discovery of innovative polymers with ideal separation performance. Specifically, multitask ML models are trained on available experimental data to link polymer chemistry to gas permeabilities of He, H2, O2, N2, CO2, and CH4. Here, we interpret the ML models and extract chemical heuristics for membrane design, through Shapley Additive exPlanations (SHAP) analysis. We then screen over nine million hypothetical polymers through our models and identify thousands of candidates that lie well above current performance upper bounds. Notably, we discover hundreds of never-before-seen ultrapermeable polymer membranes with O2 and CO2 permeability greater than 104 and 105 Barrer, respectively. These hypothetical polymers are capable of overcoming undesirable trade-off relationship between permeability and selectivity, thus significantly expanding the currently limited library of polymer membranes for highly efficient gas separations. High-fidelity molecular dynamics simulations confirm the ML-predicted gas permeabilities of the promising candidates, which suggests that many can be translated to reality.

Yang, Jason↗

DOE OSTI2022

Dynamic Data-Driven Multiscale Modeling for Predicting Microstructure and Mechanical Properties of 316L Stainless Steel

We have developed a long short-term memory stacked ensemble (LSTM-SE) surrogate modeling approach that can provide rapid predictions of microstructural evolution and the resultant mechanical properties of American Iron and Steel Institute (AISI) 316L series stainless steel (316LSS) fuel cladding under conditions of varying temperature and radiation dose rate. To acquire training data, we developed and implemented a kinetic Monte Carlo (KMC) model to simulate precipitation kinetics of M 23 C 6 , γ', and G phases within SS316L cladding. Experimentally reported precipitation kinetics of SS316L in literature were linked to the kinetic parameters of the simulated precipitation in our KMC model. The model was then used to simulate microstructure evolution under synthetically generated treatments of varying temperature and radiation dose rate, for periods of up to 3000 hours. Changes in volume fraction, number density, and particle size of precipitates were recorded, and particle area fractions were correlated using statistical methods to develop the surrogate model. Simultaneously, the mechanical properties of the simulated microstructures were evaluated using microstructure-based finite element method (FEM) analysis to determine the elastic modulus, yield stress, ultimate tensile strength, and elongation to failure of the aged microstructures. Using this approach, our surrogate model can predict precipitation behavior within 0.25% volume fraction and mechanical properties within 6% relative error from the values predicted by the KMC and FEM models using 50 training simulations as input. The trained recurrent neural network-based model can return estimations of precipitation kinetics and mechanical properties ~1000 times faster than the physics-based codes. This work demonstrates, as a proof of concept, that reactor material service lifetimes under variable service conditions can be predicted for a statistics-based model from a practicably obtainable dataset.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Expanding the Solar Workforce through the Illinois Community College System

The Illinois Green Economy Network (IGEN) is a consortium of all 39 Illinois community college districts working to grow the green economy in the state. The network aims to build capacity in sustainability and transform education by connecting business/industry and educators to resources, curating information and tools, cultivating partnerships, and advocating for change. Led by IGEN, the goal of the “Expanding the Solar Workforce through the Illinois Community College System” project was to create and sustain a comprehensive, statewide strategy that equips education and training providers, workers, businesses, and communities with resources and tools to prepare a solar workforce. A cohort of five Illinois community colleges participated in the program based on their capacity and interest, as well as their potential for and proximity to industry growth in the state: City Colleges of Chicago, John A. Logan College, Kankakee Community College, Lewis and Clark Community College, and Lincoln Land Community College. The project had three Objectives, 1) Address an unmet need by increasing the pool of skilled solar workers, 2) Keep pace with evolving needs of the solar workforce by improving programs to be more accessible and industry-driven, 3) Strengthen IGEN’s capacity as a statewide resource for solar education, training, and workforce initiatives. Overall, over 400 students were trained in solar installation practices, with over 40 businesses engaged. Additionally. the project spurred a number of innovations and the development of effective practices related to establishing and maintaining a solar installation program at a community college. This project sought to identify effective and scalable practices for developing a solar installation program which included the following components: enrolling students into aligned programs; developing curriculum and courses which meet industry needs; placing students in solar installation or related employment; and sustaining programming past grant funding. Through this project- IGEN was able to identify critical components of a solar installation program. Detailed further in this report these components describe 1) Necessary conditions for establishing a solar installation program, 2) Program structures use cases for different contexts, 3) Effective practices related to student pipeline development and program throughout. As a result of this project- all five participating community colleges have expressed support for continuing to offer solar installation training to their students. Additionally, three nonparticipating colleges in IGEN have expressed interest in adopting practice, courses, or curriculum developed through this program. IGEN has also committed to making the curriculum, course structure and other materials available on their website for accelerated adoption of effective practices both state and nationwide.

14 SOLAR ENERGY↗

DOE OSTI2026

AMVOS: Additive Manufacturing Video Object Segmentation Dataset

This dataset provides labeled video frames from four additive manufacturing (AM) processes for video object segmentation (VOS) tasks. It contains 90 video segments comprising 900 individually annotated frames across five AM datasets: laser hot-wire directed energy deposition (LHW-DED), tungsten inert gas wire arc additive manufacturing (TIG-WAAM), plasma arc welding (PAW), visible-light polymer extrusion (visPolymer), and near-infrared polymer extrusion (irPolymer). Each video segment consists of 10 contiguous frames with corresponding pixel-level object instance annotations. Depending on the process, two of four object classes are labeled per frame: Melt Pool, Feed Wire, Nozzle, or Material. Raw frames are provided as .jpg files and annotations as palettized .png files. The dataset follows the directory structure of established VOS benchmarks (DAVIS, YouTube-VOS, MOSE), enabling direct integration into VOS model training and evaluation pipelines for foundation model fine-tuning, domain adaptation, or zero-shot performance benchmarking. Data was collected at Oak Ridge National Laboratory's Manufacturing Demonstration Facility.

Wetzel, Jon [ORNL]↗

NASA NTRS1994

Clean assembly and integration techniques for the Hubble Space Telescope High Fidelity Mechanical Simulator

A mechanical simulator of the Hubble Space Telescope (HST) Aft Shroud was built to perform verification testing of the Servicing Mission Scientific Instruments (SI's) and to provide a facility for astronaut training. All assembly, integration, and test activities occurred under the guidance of a contamination control plan, and all work was reviewed by a contamination engineer prior to implementation. An integrated approach was followed in which materials selection, manufacturing, assembly, subsystem integration, and end product use were considered and controlled to ensure that the use of the High Fidelity Mechanical Simulator (HFMS) as a verification tool would not contaminate mission critical hardware. Surfaces were cleaned throughout manufacturing, assembly, and integration, and reverification was performed following major activities. Direct surface sampling was the preferred method of verification, but access and material constraints led to the use of indirect methods as well. Although surface geometries and coatings often made contamination verification difficult, final contamination sampling and monitoring demonstrated the ability to maintain a class M5.5 environment with surface levels less than 400B inside the HFMS.

Hughes, David W.↗

NASA NTRS1998

Educational Applications on the World Wide Web: An Example Using Amphion

There is a great deal of excitement about using the internet and the World Wide Web in education. There are such exciting possibilities and there is a wealth and variety of material up on the web. There are however many problems, problems of access and resources, problems of quality -- for every excellent resource there are many poor ones, and there are insufficiently explored problems of teacher training and motivation. For example, Wiesenmayer and Meadows report on a study of 347 West Virginia science teachers. These teachers were enrolled in a week-long summer workshop to introduce them to the internet and its educational potential. The teachers were asked to review science sites as to overall quality and then about their usefulness in their own classrooms. The teachers were enthusiastic about the web, and gave two-thirds of the sites high ratings, and essentially all the rest average ratings. But alarmingly, over 80% of these sites were viewed as having no direct applicability in the teacher's own classroom. This summer I was assigned to work on the Amphion project in the Automated Software Engineering Group under the leadership of Michael Lowry. I wished to find educational applications of the Amphion system, which in its current implementation can be used to create fortran programs and animations using the SPICE libraries created by the NAIF group at JPL. I wished to find an application which provided real added educational value, which was in line with educational curriculum standards and which would serve a documented need of the educational community. The application selected was teaching about the causes of the seasons -- at the approximately the fourth, fifth, sixth grade level. This topic was chosen because it is in line with national curriculum standards. The fourth, fifth, sixth grade level was selected to coincide with the grade level served by the Ames Aerospace Encounter, which services 10,000 children a year on field trips. The hope is that eventually the Ames Aerospace Encounter could be used as a test bed for the lessons developed. The topic is one which is difficult to teach and the necessity for new methods is documented in the educational literature. Current educational standards indicate that seasons should be part of the elementary school curriculum.

Friedman, Jane↗

NASA NTRS1998

Aeronautics and Aviation Science: Careers and Opportunities Project

The National Aeronautics and Space Administration funded project, Aeronautics and Aviation Science: Careers and Opportunities has been in operation since July, 1995. This project operated as a collaboration with Massachusetts Corporation for Educational Telecommunications, the Federal Aviation Administration, Bridgewater State College and four targeted "core sites" in the greater Boston area. In its first and second years, a video series on aeronautics and aviation science was developed and broadcast via "live, interactive" satellite feed. Accompanying teacher and student supplementary instructional materials for grades 6-9 were produced and disseminated by the Massachusetts Corporation for Educational Telecommunications (MCET). In the MCET grant application it states that project Take Off! in its initial phase would recruit and train teachers at "core" sites in the greater Boston area, as well as opening participation to other on-line users of MCET's satellite feeds. "Core site" classrooms would become equipped so that teachers and students might become engaged in an interactive format which aimed at not only involving the students during the "live" broadcast of the instructional video series, but which would encourage participation in electronic information gathering and sharing among participants. As a Take Off! project goal, four schools with a higher than average proportion of minority and underrepresented youth were invited to become involved with the project to give these students the opportunity to consider career exploration and development in the field of science aviation and aeronautics. The four sites chosen to participate in this project were: East Boston High School, Dorchester High School, Randolph Junior-Senior High School and Malden High School. In year 3 Dorchester was unable to continue to fully participate and exited out. Danvers was added to the "core site" list in year 3. In consideration of Goals 2000, the National Science Foundation standards for quality of teaching, and an educational agenda that promotes high standards for all students, Aeronautics and Aviation Science: Careers and Opportunities had as its aim to deliver products to schools, both in and outside the project sites, which attempt to incorporate multi-disciplined approaches in the presentation of a curriculum which would be appropriate in any classroom, while also aiming to appeal to young women and minorities. The curriculum was developed to provide students with fundamentals of aeronautics and aviation science. The curriculum also encouraged involving students and teachers in research projects, and further information gathering via electronic bulletin boards and internet capabilities. Though not entirely prescriptive, the curriculum was designed to guide teachers through recommended activities to supplement MCET's live telecast video presentations. Classroom teachers were encouraged to invite local pilots, meteorologists, and others from the field of aviation and aeronautics, particularly women and minorities to visit schools and to field questions from the students.

Texter, P. Cardie↗

NASA NTRS2011

JPL Thermal Design Modeling Philosophy and NASA-STD-7009 Standard for Models and Simulations - A Case Study

The Standard JPL thermal engineering practice prescribes worst-case methodologies for design. In this process, environmental and key uncertain thermal parameters (e.g., thermal blanket performance, interface conductance, optical properties) are stacked in a worst case fashion to yield the most hot- or cold-biased temperature. Thus, these simulations would represent the upper and lower bounds. This, effectively, represents JPL thermal design margin philosophy. Uncertainty in the margins and the absolute temperatures is usually estimated by sensitivity analyses and/or by comparing the worst-case results with "expected" results. Applicability of the analytical model for specific design purposes along with any temperature requirement violations are documented in peer and project design review material. In 2008, NASA released NASA-STD-7009, Standard for Models and Simulations. The scope of this standard covers the development and maintenance of models, the operation of simulations, the analysis of the results, training, recommended practices, the assessment of the Modeling and Simulation (M&S) credibility, and the reporting of the M&S results. The Mars Exploration Rover (MER) project thermal control system M&S activity was chosen as a case study determining whether JPL practice is in line with the standard and to identify areas of non-compliance. This paper summarizes the results and makes recommendations regarding the application of this standard to JPL thermal M&S practices.

thermal blanket performance↗

DOE OSTI2021

Physics-informed, empirically constrained machine learning for designing Fe-9Cr alloys

<span style="font-family: Calibri, sans-serif; font-size: 12pt;">Materials data analytics can be used to significantly shorten development time of specialized alloys needed for next generation energy applications. Incorporation of the domain knowledge into deep-learning graph structure via fuzzy pre-training and causal process imitation presents a viable approach to developing accurate data-driven models and reliable alloy design tools, with limited datasets. It was demonstrated that the domain knowledge-based empirical constraints not only inhibit overfitting but also allow training more accurate and reliable ML models with improved transparency of the output interpretation. In this study, alloy tensile properties were interpreted with three competing virtual-microstructure models.</span>

Romanov, Vyacheslav↗

DOE OSTI2023

FY23 Progress Report: SRNL Analysis of ICCWR LCM and WAMS data for Corrosion and Cracking

Algorithms for Machine Learning (ML) and data analysis for the 3013 Surveillance Program have been developed in an ongoing collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). The objective of the algorithms is to automate the identification of corrosion and crack formation in the Inner Container Closure Weld Region (ICCWR) of the canister system used to store Pu-bearing material. Data for corrosion and cracking is collected from large binary files generated by a Laser Confocal Microscope (LCM), the Wide Area 3D Measurement System (WAMS), and in a recent proposal, by a Scanning Electron Microscope (SEM). The ML software uses the physical attributes in the data files (e.g., one or all of: height, color, and grayscale values as functions of position in a plane projection) to detect the presence of surface corrosion and cracking after being trained on similar data with the features to be detected labeled.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Multimodal Few-Shot Segmentation of Electron Micrographs

Scanning transmission electron microscopy (STEM) is one of the most used methods of analyzing the chemistry and composition of materials. By analyzing microstructures, these microscopes can help scientists better understand the molecular underpinnings of microelectronics, batteries, and more. However, STEM data can be difficult to interpret, so recent developments have been made in applications of machine learning to analyze these images. The PNNL-developed pyCHIP Classifier has achieved results in segmenting STEM these images via few-shot learning, a method which requires little data and human input, perfect for quickly analysis. In my internship I (Eli Meyers) investigated a multimodal improvement of this classifier by incorporating energy dispersive x-ray spectroscopy (EDS) data into the classification process for a more accurate segmentation. Furthermore, I encoded the spectral data by training a mass spectrometry encoder on the EDS data to extract a more meaningful representation of the data.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Strong Correlation DMRG and DFT

This project developed new ways to improve computer simulations of materials where electrons interact strongly with each other, a challenge for today’s most widely used method, density functional theory (DFT). We used an exact numerical method, the density matrix renormalization group (DMRG), to create highly accurate reference results for simple model systems, and used these to test DFT, prove when it will converge, and even train machine-learned functionals. We also invented new kinds of localized basis functions (“gausslets” and “multi-sliced gausslets”) and a “sliced-basis” approach that make high-accuracy simulations faster and more practical. These methods were applied to extended hydrogen systems, enabling the direct derivation of accurate low-energy models from first-principles calculations. We also introduced a new formalism, Conditional-Probability DFT, which could bypass traditional approximations. The tools and results from this work, including open-source software releases, will help scientists design and understand complex quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Accelerating discrete dislocation dynamics simulations with graph neural networks

Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the computational cost of DDD simulations remains a bottleneck that limits its range of applicability. Here, we introduce a new DDD-GNN framework in which the expensive time-integration of dislocation motion is entirely substituted by a graph neural network (GNN) model trained on DDD trajectories. As a first application, we demonstrate the feasibility and potential of our method on a simple yet relevant model of a dislocation line gliding through an array of obstacles. We show that the DDD-GNN model is stable and reproduces very well unseen ground-truth DDD simulation responses for a range of straining rates and obstacle densities, without the need to explicitly compute nodal forces or dislocation mobilities during time-integration. Our approach opens new promising avenues to accelerate DDD simulations and to incorporate more complex dislocation motion behaviors.

36 MATERIALS SCIENCE↗

DOE OSTI2025

An accelerated framework for predicting creep rupture lifetimes in engineering alloys

Confidently predicting high-temperature deformation, including creep and creep rupture, is paramount for the design and commercialization of candidate materials for advanced nuclear energy systems. To accelerate creep quantification, we introduce a framework that enables rapid, cost-effective, and reliable prediction of creep rupture lifetimes, minimizing reliance on time-intensive bulk creep testing. Unlike conventional creep analysis, which requires extensive time and resources, our method leverages a maximum of four short-term bulk creep tests as training data for prediction. This framework combines high-throughput nanoindentation up to 700 °C with these targeted bulk tests to inform our creep rupture model in order to predict rupture lifetimes. The strong agreement between our predictions and conventional experimental data demonstrates the effectiveness of our approach for accelerated creep analysis and lifetime prediction of structural components in high-temperature applications. Our multi-pronged approach motivates further integration of computational tools and advanced instrumentation to establish a universal framework for understanding high-temperature material responses.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Predicting non-linear stress–strain response of mesostructured cellular materials using supervised autoencoder

Recent breakthroughs in advanced manufacturing capabilities have made it possible to design and print sophisticated topologies of cellular structures using diverse engineering materials such as metals, polymers, and ceramics. In these architectured materials, it is often desirable to tailor the mechanical properties by altering the unit cell topology. This necessitates an in-depth understanding of how the topology of the unit cell structure affects the macroscopic behavior of the material in both the linear and the non-linear regimes encountered under large compression. Here, we have developed a machine learning (ML) approach capable of accelerating the prediction of the stress–strain response of a polymer-based cellular structure under uniaxial confined compression. As part of generating the training data for ML, 60,000 mesostructures were generated using a relatively novel approach based on cellular automata, and their corresponding stress–strain responses were obtained from the finite element simulations. Principal component analysis (PCA) was used to reduce the dimensionality of the stress–strain curves. With only 20 principal components, PCA captured 99.89% of the variance in the stress–strain curves while reducing the dimensionality by 5X. ML using supervised autoencoder was able to successfully speed up the prediction of the non-linear stress–strain response of a unit cell by up to 4600X. The proposed method can serve as an efficient data generation tool and a rapid means for predicting the structure–property relationship through accelerated forward modeling of cellular materials under compaction, in cases where the macroscopic stress–strain response is governed by the unit-cell topology.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions

Abstract Magnetic materials play a crucial role in the transition to more sustainable forms of energy and electric vehicles. There is an anticipated shortage in magnetic materials in the future, and as a result there is an urgent need to discover and design new magnetic materials. Computational magnetic material design using density functional theory is daunting because of the challenge in identifying magnetic ground states from a combinatorially large set of possibilities. Machine learning offers a path forward by enabling efficient surrogate models that can more readily enumerate these states, but there is a dearth of training data available, and what is available tends to be imbalanced with too much non-magnetic data. In this work we show that the discrete and previously tackled data imbalance that exists at the level of the magnetic ordering leads to an imbalanced continuous distribution with many zeros when the data is unraveled at the atomic magnetic moment level, which subsequently leads to models with low accuracy for magnetic properties. We mitigate this by using a two-part model framework. Our scheme is able to classify atoms into magnetic and non-magnetic with an F1 score and Matthew’s correlation coefficient (MCC) of ~91% and then to provide an implicit embedding representation that maps directly onto the magnitude of the magnetic moment with a mean absolute error of 0.1 μ B . Beyond screening for new magnetic materials, we demonstrate an additional practical use case of our scheme: the provision of good initial guesses for magnetic moments in first-principles electronic relaxations. Such initialization is shown to lead to faster convergence to configurations that lie closer to the ground state.

Computer Science↗