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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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Trust Not Verify? The Critical Need for Data Curation Standards in Materials Informatics

The importance of data curation has been recognized in multiple areas of research; however, the discussion of this important issue is only beginning to emerge in materials science. In this Perspective, we highlight the benefits of using the standardized data curation protocols in materials science and discuss current gaps in accurate and reproducible data reporting using case studies drawn from high-impact materials science papers and well-known databases such as the Crystallography Open Database (COD) and the Cambridge Structural Database (CSD). We argue that both experimental and computational materials scientists need to embrace a culture of rigorous data curation as part of modern research data management. We propose a sample data curation pipeline for materials chemistry and illustrate its use by creating two new materials chemistry databases. Here, we hope that this perspective will serve to catalyze further discussion and promote the continuous development of rigorous data curation practices within the materials science research community. We posit that adherence to best practices of data curation will promote and enhance the reliability, reproducibility, and integrity of materials research and enable the development of reliable AI and machine learning models that critically depend on the use of quality data.

Chemical structure↗

NASA Tech Briefs, January 2000

Topics include: Data Acquisition; Computer-Aided Design and Engineering; Electronic Components and Circuits; Electronic Systems; Bio-Medical; Physical Sciences; Materials; Computer Programs; Mechanics; Machinery/Automation; Information Sciences; Books and reports.

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NASA Tech Briefs, June 2000

Topics include: Computer-Aided Design and Engineering; Electronic Components and Circuits; Electronic Systems; Test and Measurement; Physical Sciences; Materials; Computer Programs; Computers and Peripherals;

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NASA Tech Briefs, July 2000

Topics covered include: Data Acquisition; Computer-Aided Design and Engineering; Electronic Components and Circuits; Electronic Systems; Test and Measurement; Physical Sciences; Materials; Computer Programs; Mechanics; Machinery/Automation; Manufacturing/Fabrication; Mathematics and Information Sciences; Life Sciences; Books and Reports.

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NASA Tech Briefs, November 2000

Topics covered include: Computer-Aided Design and Engineering; Electronic Components and Circuits; Electronic Systems; Test and Measurement; Physical Sciences; Materials; Computer Programs; Mechanics; Machinery/Automation; Manufacturing/Fabrication; Mathematics and Information Sciences; Data Acquisition.

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NASA Tech Briefs, August 1995

There is a special focus on computer graphics and simulation in this issue. Topics covered include : Electronic Components and Circuits; Electronic Systems; Physical Sciences; Materials; Computer programs, Mechanics; Machinery; Fabrication Technology; and Mathematics and Information Sciences. There is a section on for Laser Technology, which includes a feature on Moving closer to the suns power.

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Microscale Analysis of Spacecraft Heat Shields

Imagine entering Earth’s atmosphere after returning from the outer solar system. A heat shield less than 2 inches thick protects you from temperatures up to 2,900° Celsius (5,252° Fahrenheit). Such conditions were experienced by NASA’s Stardust capsule during reentry in 2006. The only materials capable of providing the necessary protection are composites with complex microstructures. Evaluating these materials is difficult, requiring precise knowledge of their properties. To this end, NASA scientists are developing research codes to compute material properties and simulate ablation at the microscale using agency supercomputers. Utilizing these tools, along with experiments, researchers are working to push the limits of spaceflight, allowing for greater flexibility in future space missions.

Thornton, John M.↗

Porous Microstructure Analysis (PuMA) software

The Porous Microstructure Analysis (PuMA) software was developed to provide a robust and efficient framework for computing material properties based on their microstructures. The development was motivated by advancements in X-ray microtomography, an imaging technology that can resolve the structure of a material at a sub-micron scale, in 3D and even in 4D (over time). PuMA provides the capability of computing a comprehensive spectrum of properties, from the most fundamental geometric features of a microstructure, to advanced anisotropic thermo-elastic properties. In addition, the software can generate artificial microstructures, ranging from simple analytical shapes to complex fibrous woven and non- woven geometries, which can be used in performance optimization studies. This presentation will highlight many of the capabilities of the recent open-source release.

microtomography↗

Overview of Ablative TPS Modeling at NASA Ames

Over the past decade, NASA has invested in efforts to build predictive thermal protection system (TPS) material models from the micro-scale to the macro-scale. To complement the mission design cycle process and reduce the need for extensive testing, NASA is developing modeling and simulation tools that enable characterizing material properties and response to hot plasma experienced during atmospheric entry. Traditional material response and ablation modeling tools, such as the heritage code FIAT, and its multidimensional siblings, TITAN and 3dFIAT, are being complemented with newly developed software such as Icarus and PATO. Both of these programs are three-dimensional, finite-volume solvers that use unstructured meshes and 21st century programming paradigms to allow for efficient parallel simulations. FIAT and Icarus are also used for TPS sizing purposes. Today, these traditional tools are being supplemented with computational materials models at the atomistic level. The scales of interest range from computational chemistry (Density Functional Theory [DFT]), to atomistic simulations (Molecular Dynamics [MD]), to the microscale with the Porous Microstructure Analysis (PuMA) software that was recently awarded the 2022 NASA Software of the Year award. Finally, thermo-structural modeling is also of interest to the TPS Materials branch and done using commercial tools such as MSC MARC, MENTAT, NASTRAN and PATRAN. The present talk will also link the use of these computational tools to current NASA missions and projects associated with challenging and complex vehicles entries/reentries.

materials modeling↗

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↗

A Combined Computational, Experimental, and Technology Development Approach to In-Space Laser Manufacturing Maturation at NASA Marshall Space Flight Center

In-space manufacturing (ISM) is emerging as a field vital to continued access and capabilities in the space environment. NASA Marshall Space Flight Center (MSFC) is advancing the frontier of in-space laser manufacturing (ISLM) techniques through work initially focused on maturing laser beam welding (LBW) and laser forming (LF) for use in space. Such techniques proffer the ability to assemble and join structures in space from sheet metal or other stock – extant satellites, in situ resource utilization of Lunar regolith, etc. – by forming to desired shapes and then joining via in-space welding (ISW). ISLM processes are useful for assembly, joining, modification, and repair of structures in free space and on the Lunar surface such as large observatories, antennas, trusses, blast/thermal/radiation shields, pressure vessels, and more. However, these techniques are not yet qualified & certified (Q&C) for regular application in space. It would be prohibitively expensive, laborious, and time-consuming to perform Q&C via traditional experimental approaches as data collection & experimentation in space is resource-intensive. As such, benchmark experiments and focused, properly instrumented technology demonstration efforts in space can collect sufficient data that – when combined with verified computational models in an integrated computational materials engineering (ICME) approach – can validate ICME tools capable of translating more readily obtained ground data to in-space, in situ, computationally informed Q&C of ISLM techniques. Several ISLM projects at MSFC are obtaining the data required to validate ICME tools through both ground and flight experiments. A parabolic flight experiment of LBW under vacuum is manifested for August 2024, including both microgravity and Lunar gravity profiles. This collaboration with the Ohio State University is investigating common aerospace alloys such as 316L stainless steel, 2219 aluminum alloy, and Ti64 titanium alloy. In situ data collection includes videography, thermography, and reference thermocouples to build a thermal model of the welds. This will elucidate the relevant physics when combined with post-flight microstructural examination and mechanical testing. MSFC is also progressing towards a suborbital flight experiment of LBW under vacuum, which could provide reams of data on ISW during sustained, high-quality reduced gravity. The effect of combined thermal (cryogenic and high-temperature) and vacuum exposure on both LBW (NASA-funded) and LF (DARPA-funded) is being investigated through ground experiments. In addition to the copious data collected during these ground experiments, ruggedization of LBW hardware will also be pursued. The datasets from these experiments will be used to validate computational models which will inform future ISLM efforts in an ICME framework. A variety of techniques across lengths scales, from CALPHAD-driven thermodynamics & kinetics to phase field modeling of solidification to kinetic Monte Carlo simulations of grain evolution at the mesoscale, will be employed to accelerate the infusion and eventual Q&C of LBW and LF for use in space. The development of data-driven surrogate models to bridge ground to flight experiments and thereby reduce the need for resource-intensive experiments in space will also be investigated. These ICME techniques, surrogate models, and datasets from ground testing can also be employed to advance manufacturing in terrestrial environments.

in-space welding↗

Computational fluid dynamics at the Lewis Research Center: An overview

Lewis is a multidisciplinary Center with strong research and development programs in aeronautical and space propulsion, power, space communications, space experiments and materials. Computational fluid dynamics (CFD) is playing an important and growing role in most of these areas. Described here is how CFD is integrated into these programs and highlights elements of the CFD activities. Examples are presented of codes developed to predict flow fields in advanced propulsion systems and several of the code validation experiments are described. The CFD effort at Lewis ranges from basic research on new and improved algorithms through code development to the application of these codes to specific engineering problems. Because of the substantial improvement in CFD's predictive capability, its use at Lewis is on a steep growth path, spreading rapidly into new areas which had not traditionally taken advantage of the techniques of numerical simulation. Multidisciplinary codes and the future direction of CFD at Lewis are discussed.

Stubbs, Robert M.↗

Developing Capabilities in Physical and Computational Sciences

The Physical and Computational Sciences Directorate (PCSD) performs fundamental research in support of the science missions of Offices of Basic Energy Sciences (BES), Advanced Scientific Computing Research (ASCR), High Energy Physics (HEP), Nuclear Physics (NP), and Fusion Energy Sciences (FES), and others within the domains of the chemical, materials, computational sciences, mathematics, and physics. This LDRD project aims to provide funding to develop/demonstrate research capabilities for proposals and publications to support these science missions. Staff will propose small research tasks/projects to be performed under this overall project.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Active Control Technology at NASA Langley Research Center

NASA Langley has a long history of attacking important technical Opportunities from a broad base of supporting disciplines. The research and development at Langley in this subject area range from the test tube to the test flight, The information covered here will range from the development of innovative new materials, sensors and actuators, to the incorporation of smart sensors and actuators in practical devices, to the optimization of the location of these devices, to, finally, a wide variety of applications of these devices utilizing Langley's facilities and expertise. Advanced materials are being developed for sensors and actuators, as well as polymers for integrating smart devices into composite structures. Contributions reside in three key areas: computational materials; advanced piezoelectric materials; and integrated composite structures.

Antcliff, Richard R.↗

Active Control Technology at NASA Langley Research Center

NASA Langley has a long history of attacking important technical opportunities from a broad base of supporting disciplines. The research and development at Langley in this subject area range from the test tube to the test flight. The information covered here will range from the development of innovative new materials, sensors and actuators, to the incorporation of smart sensors and actuators in practical devices, to the optimization of the location of these devices, to, finally, a wide variety of applications of these devices utilizing Langley's facilities and expertise. Advanced materials are being developed for sensors and actuators, as well as polymers for integrating smart devices into composite structures. Contributions reside in three key areas: (1) computational materials; (2) advanced piezoelectric materials; and (3) integrated composite structures.

Antcliff, Richard R.↗

Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to ab initio molecular dynamics (MD) simulations. However, fitting high-quality MLIPs remains a challenging, time-consuming, and computationally intensive task where numerous trade-offs have to be considered, e.g., How much and what kind of atomic configurations should be included in the training set? Which level of ab initio convergence should be used to generate the training set? Which loss function should be used for fitting the MLIP? Which machine learning architecture should be used to train the MLIP? The answers to these questions significantly impact both the computational cost of MLIP training and the accuracy and computational cost of subsequent MLIP MD simulations. In this study, we use a configurationally diverse beryllium dataset and quadratic spectral neighbor analysis potential. We demonstrate that joint optimization of energy versus force weights, training set selection strategies, and convergence settings of the ab initio reference simulations, as well as model complexity can lead to a significant reduction in the overall computational cost associated with training and evaluating MLIPs. This opens the door to computationally efficient generation of high-quality MLIPs for a range of applications which demand different accuracy versus training and evaluation cost trade-offs.

36 MATERIALS SCIENCE↗

Space Biotech: Hindsight, Insight, Foresight

Over the past forty years, microgravity has inspired and enabled applications in a wide range of sectors including medicine, materials, computers, communications, and national defense. Trends show that demand for high-tech solutions is increasing in these sectors, solutions that require higher resolution, greater precision, novel materials, innovative processes, and more sophisticated tools. These are areas where microgravity can offer unique capabilities for innovation. The Emerging Space Office (ESO) has engaged in multiple studies over the past year that have found that microgravity RD is one of the most promising technology areas for contributing to economic growth and to NASAs mission. The focus of these studies was on terrestrial markets rather than NASA applications, applied research rather than basic research, and commercial rather than academic investigators. There have been more success stories than are generally appreciated and there are significant areas of promising future potential. Many of the problems that have limited commercial microgravity development in the past are being solved. Microgravity research and development (RD) requires iteration and learning, as rapidly as possible. New technologies enable high throughput and rapid data collection in increasingly small payloads. The International Space Station is in orbit and provides a laboratory that is available 247 at least until 2024. Frequent flights by commercial space providers to and from the ISS now enable the fast learning cycles needed by high-tech industries. Launch costs are decreasing and the ability to return payloads to Earth is increasing. New commercial space laboratories, such as those being developed by SpaceX and Bigelow Aerospace, are in the final stages of development and testing. This ecosystem for microgravity RD has never been available before. These are game-changer conditions for attracting high-tech industries to space for terrestrial, as well as NASA, applications. However, few know that these capabilities are available or how to use them. In aggregate, the potential value for new applications from microgravity RD over the next ten years could add billions of dollars per year in terrestrial applications to the future economy, create new jobs, and generate a wide range of public benefits in medical advances, while broadening the customer base for the emerging space industry.

biotech↗

NASA Tech Briefs, March 1995

This issue contains articles with a special focus on Computer-Aided design and engineering amd a research report on the Ames Research Center. Other subjects in this issue are: Electronic Components and Circuits, Electronic Systems, Physical Sciences, Materials, Computer Programs, Mechanics, Machinery, Manufacturing/Fabrication, Mathematics and Information Sciences and Life Sciences

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