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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

We introduce atomate, an open-source Python framework for computational materials science simula-tion, analysis, and design with an emphasis on automation and extensibility. Built on top of open sourcePython packages already in use by the materials community such as pymatgen, FireWorks, and custodian,atomate provides well-tested workflow templates to compute various materials properties such as elec-tronic bandstructure, elastic properties, and piezoelectric, dielectric, and ferroelectric properties. Atomatealso enables the computational characterization of materials by providing workflows that calculate X-rayabsorption (XAS), Electron energy loss (EELS) and Raman spectra. One of the major features of atomate isthat it provides both fully functional workflows as well as reusable components that enable one to com-pose complex materials science workflows that use a diverse set of computational tools. Additionally,atomate creates output databases that organize the results from individual calculations and contains abuilder framework that creates summary reports for each computed material based on multiplesimulations.

Mathew, Kiran↗
DOE OSTI2018

High-Performance Molecular Dynamics Simulation for Biological and Materials Sciences: Challenges of Performance Portability, Dallas, TX, November 2018.

Highly-optimized parallel molecular dynamics programs have allowed researchers to achieve ground-breaking results in biological and materials sciences. This type of performance has come at the expense of portability: a significant effort is required for performance optimization on each new architecture. Using a metric that emphasizes speedup, we assess key accelerating programming components of four different best-performing molecular dynamics programs - GROMACS, NAMD, LAMMPS and CP2K-- each having a particular scope of application, for contribution to performance and for portability. We use builds with and without these components, tested on HPC systems. We also analyze the code-bases to determine compliance with portability recommendations. We find that for all four programs, the contributions of the non-portable components to speed are essential to the programs' performances; without them we see a reduction in time-to-solution of a magnitude that is insufferable to domain scientists. This characterizes the performance efficiency that must be approached for good performance portability on a programmatic level, suggesting solutions to this difficult problem, which should come from developers, industry and funding institutions, and possibly new research in programming languages.

Computer Science↗
NASA NTRS1973

Skylab experiments. Volume 3: Materials science

The materials science and technology investigation conducted on the Skylab vehicle are discussed. The thirteen experiments that support these investigations have been planned to evaluate the effect of a weightless environment on melting and resolidification of a variety of metals and semiconductor crystals, and on combustion of solid flammable materials. A glossary of terms which define the space activities and a bibliography of related data are presented.

Source record↗
NASA NTRS1998

NASA's Microgravity Materials Science Program

Materials Science research programs are funded by NASA through the Microgravity Research Division. Such programs are normally designated as flight definition or ground based and can be awarded initially for up to four years. Selection is through a peer review process in response to a biennial NASA Research Announcement (NRA). The next announcement is due in November 1998 with proposals due in March 1999. Topics of special interest to NASA are described in the guidelines for proposal writing within the NRA. NASA's interest in materials is wide and covers a range which includes metals and alloys, ceramics, glasses, polymers, non-linear optics, aerogels and nanostructures. With increasing interest in the Human Exploration and Development of Space (HEDS) program, the materials research funded will not be exclusively devoted to processes dependent on microgravity, but will also support materials of strategic interest in meeting NASA's long range plans of interplanetary travel.

Gillies, Donald C.↗
DOE OSTI2023

Evolution of artificial intelligence for application in contemporary materials science

Abstract Contemporary materials science has seen an increasing application of various artificial intelligence techniques in an attempt to accelerate the materials discovery process using forward modeling for predictive analysis and inverse modeling for optimization and design. Over the last decade or so, the increasing availability of computational power and large materials datasets has led to a continuous evolution in the complexity of the techniques used to advance the frontier. In this Review, we provide a high-level overview of the evolution of artificial intelligence in contemporary materials science for the task of materials property prediction in forward modeling. Each stage of evolution is accompanied by an outline of some of the commonly used methodologies and applications. We conclude the work by providing potential future ideas for further development of artificial intelligence in materials science to facilitate the discovery, design, and deployment workflow. Graphical abstract

Materials Science↗
NASA NTRS2017

MSRR Rack Materials Science Research Rack

The Materials Science Research Rack (MSRR) is a research facility developed under a cooperative research agreement between NASA and the European Space Agency (ESA) for materials science investigations on the International Space Station (ISS). The MSRR is managed at the Marshall Space Flight Center (MSFC) in Huntsville, AL. The MSRR facility subsystems were manufactured by Teledyne Brown Engineering (TBE) and integrated with the ESA/EADS-Astrium developed Materials Science Laboratory (MSL) at the MSFC Space Station Integration and Test Facility (SSITF) as part of the Systems Development Operations Support (SDOS) contract. MSRR was launched on STS-128 in August 2009, and is currently installed in the U. S. Destiny Laboratory Module on the ISS. Materials science is an integral part of developing new, safer, stronger, more durable materials for use throughout everyday life. The goal of studying materials processing in space is to develop a better understanding of the chemical and physical mechanisms involved, and how they differ in the microgravity environment of space. To that end, the MSRR accommodates advanced investigations in the microgravity environment of the ISS for basic materials science research in areas such as solidification of metals and alloys. MSRR allows for the study of a variety of materials including metals, ceramics, semiconductor crystals, and glasses. Materials science research benefits from the microgravity environment of space, where the researcher can better isolate chemical and thermal properties of materials from the effects of gravity. With this knowledge, reliable predictions can be made about the conditions required on Earth to achieve improved materials. MSRR is a highly automated facility with a modular design capable of supporting multiple types of investigations. Currently the NASA-provided Rack Support Subsystem provides services (power, thermal control, vacuum access, and command and data handling) to the ESA developed Materials Science Laboratory (MSL) which accommodates interchangeable Furnace Inserts (FI). Two ESA-developed FIs are presently available on the ISS: the Low Gradient Furnace (LGF) and the Solidification and Quenching Furnace (SQF). Sample-Cartridge Assemblies (SCAs), each containing one or more material samples, are installed in the FI by the crew and can be processed at temperatures up to 1400 C. Once an SCA is installed, the experiment can be run by automatic command or science conducted via telemetry commands from the ground. This facility is available to support materials science investigations through programs such as the US National Laboratory, Technology Development, NASA Research Announcements, and others. TBE and MSFC are currently developing NASA Sample Cartridge Assemblies (SCA's) with a planned availability for launch in 2017.

Reagan, Shawn↗
NASA NTRS1996

NASA Microgravity Materials Science Conference

The Microgravity Materials Science Conference was held June 10-11, 1996 at the Von Braun Civic Center in Huntsville, AL. It was organized by the Microgravity Materials Science Discipline Working Group, sponsored by the Microgravity Science and Applications Division at NASA Headquarters, and hosted by the NASA Marshall Space Flight Center and the Alliance for Microgravity Materials Science and Applications (AMMSA). It was the second NASA conference of this type in the microgravity materials science discipline. The microgravity science program sponsored approximately 80 investigations and 69 principal investigators in FY96, all of whom made oral or poster presentations at this conference. The conference's purpose was to inform the materials science community of research opportunities in reduced gravity in preparation for a NASA Research Announcement (NRA) scheduled for release in late 1996 by the Microgravity Science and Applications Division at NASA Headquarters. The conference was aimed at materials science researchers from academia, industry, and government. A tour of the MSFC microgravity research facilities was held on June 12, 1996. This volume is comprised of the research reports submitted by the principal investigators after the conference and presentations made by various NASA microgravity science managers.

Szofran, Frank R.↗
NASA NTRS1999

NASA Microgravity Materials Science Conference

The Microgravity Materials Science Conference was held July 14-16, 1998 at the Von Braun Center in Huntsville, AL. It was organized by the Microgravity Materials Science Discipline Working Group, sponsored by the Microgravity Research Division at NASA Headquarters, and hosted by the NASA Marshall Space Flight Center and the Alliance for Microgravity Materials Science and Applications. It was the third NASA conference of this type in the microgravity materials science discipline. The microgravity science program sponsored approximately 125 investigations and 100 principal investigators in FY98, almost all of whom made oral or poster presentations at this conference. The conference's purpose was to inform the materials science community of research opportunities in reduced gravity in preparation for a NASA Research Announcement scheduled for release in late 1998 by the Microgravity Research Division at NASA Headquarters. The conference was aimed at materials science researchers from academia, industry, and government. A tour of the Marshall Space Flight Center microgravity research facilities was held on July 16, 1998. This volume is comprised of the research reports submitted by the principal investigators after the conference.

Gillies, D. C.↗
NASA NTRS2005

Research Opportunities Supporting the Vision for Space Exploration from the Transformation of the Former Microgravity Materials Science Program

The Microgravity Materials Science Program established a strong research capability through partnerships between NASA and the scientific research community. With the announcement of the vision for space exploration, additional emphasis in strategic materials science areas was necessary. The President's Commission recognized that achieving its exploration objectives would require significant technical innovation, research, and development in focal areas defined as "enabling technologies." Among the 17 enabling technologies identified for initial focus were: advanced structures, advanced power and propulsion; closed-loop life support and habitability; extravehicular activity systems; autonomous systems and robotics; scientific data collection and analysis, biomedical risk mitigation; and planetary in situ resource utilization. Mission success may depend upon use of local resources to fabricate a replacement part to repair a critical system. Future propulsion systems will require materials with a wide range of mechanical, thermophysical, and thermochemical properties, many of them well beyond capabilities of today's materials systems. Materials challenges have also been identified by experts working to develop advanced life support systems. In responding to the vision for space exploration, the Microgravity Materials Science Program aggressively transformed its research portfolio and focused materials science areas of emphasis to include space radiation shielding; in situ fabrication and repair for life support systems; in situ resource utilization for life support consumables; and advanced materials for exploration, including materials science for space propulsion systems and for life support systems. The purpose of this paper is to inform the scientific community of these new research directions and opportunities to utilize their materials science expertise and capabilities to support the vision for space exploration.

Clinton, R. G., Jr.↗
NASA NTRS2003

2002 Microgravity Materials Science Conference

The 2002 Microgravity Materials Science Conference was held June 25-26, 2002, at the Von Braun Center, Huntsville, Alabama. Organized by the Microgravity Materials Science Discipline Working Group, sponsored by the Physical Sciences Research Division, NASA Headquarters, and hosted by NASA Marshall Space Flight Center and member institutions under the Cooperative Research in Biology and Materials Science (CORBAMS) agreement, the conference provided a forum to review the current research and activities in materials science, discuss the envisioned long-term goals, highlight new crosscutting research areas of particular interest to the Physical Sciences Research Division, and inform the materials science community of research opportunities in reduced gravity. An abstracts book was published and distributed at the conference to the approximately 240 people attending, who represented industry, academia, and other NASA Centers. This CD-ROM proceedings is comprised of the research reports submitted by the Principal Investigators in the Microgravity Materials Science program.

Gillies, Donald↗
DOE OSTI2019

Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature

The number of published materials science articles has increased manyfold over the past few decades. Now, a major bottleneck in the materials discovery pipeline arises in connecting new results with the previously established literature. A potential solution to this problem is to map the unstructured raw text of published articles onto structured database entries that allow for programmatic querying. To this end, we apply text mining with named entity recognition (NER) for large-scale information extraction from the published materials science literature. The NER model is trained to extract summary-level information from materials science documents, including inorganic material mentions, sample descriptors, phase labels, material properties and applications, as well as any synthesis and characterization methods used. Our classifier achieves an accuracy (f 1 ) of 87%, and is applied to information extraction from 3.27 million materials science abstracts. We extract more than 80 million materials-science-related named entities, and the content of each abstract is represented as a database entry in a structured format. We demonstrate that simple database queries can be used to answer complex "meta-questions" of the published literature that would have previously required laborious, manual literature searches to answer. Finally, all of our data and functionality has been made freely available on our Github ( https://github.com/materialsintelligence/matscholar ) and website ( http://matscholar.com ), and we expect these results to accelerate the pace of future materials science discovery.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Technical Education Outreach in Materials Science and Technology Based on NASA's Materials Research

The grant NAG-1 -2125, Technical Education Outreach in Materials Science and Technology, based on NASA s Materials Research, involves collaborative effort among the National Aeronautics and Space Administration s Langley Research Center (NASA-LaRC), Norfolk State University (NSU), national research centers, private industry, technical societies, colleges and universities. The collaboration aims to strengthen math, science and technology education by providing outreach related to materials science and technology (MST). The goal of the project is to transfer new developments from LaRC s Center for Excellence for Structures and Materials and other NASA materials research into technical education across the nation to provide educational outreach and strengthen technical education. To achieve this goal we are employing two main strategies: 1) development of the gateway website and 2) using the National Educators Workshop: Update in Engineering Materials, Science and Technology (NEW:Updates). We have also participated in a number of national projects, presented talks at technical meetings and published articles aimed at improving k-12 technical education. Through the three years of this project the NSU team developed the successful MST-Online site and continued to upgrade and update it as our limited resources permitted. Three annual NEW:Updates conducted from 2000 though 2002 overcame the challenges presented first by the September 11,2001 terrorist attacks and the slow U.S. economy and still managed to conduct very effective workshops and expand our outreach efforts. Plans began on NEW:Update 2003 to be hosted by NASA Langley as a part of the celebration of the Centennial of Controlled Flight.

Jacobs, James A.↗
DOE OSTI2017

Basic Energy Sciences Roundtable: Opportunities for Quantum Computing in Chemical and Materials Sciences

Fundamental transformations in the basic logic of computing are few and far between. Since the invention of digital computers in the early 1940s, the logic underlying computation has remained the same, even as computing hardware evolved from vacuum tubes to silicon transistors. With the advent of quantum computation, a fundamental transformation is near. Quantum computation is based on a different type of logic: rather than being in one of the two states of a classical bit, a quantum bit or qubit can be in a superposition of two states simultaneously. Operations and measurements on these qubits obey the constraints of quantum mechanics. It is now understood that quantum computers have great power in principle to go beyond classical computers, but that not every application is well suited to implementation on quantum computers. For reasons explained in more detail in the Introduction, scientific problems in chemical and materials sciences are uniquely suited to take advantage of quantum computing in the relatively near future. Indeed, quantum computing offers the best hope to solve many of the most important and difficult problems in this field. For example, quantum materials, such as superconductors and complex magnetic materials, show novel kinds of ordered phases that are natural from the point of view of quantum mechanics but difficult to access via computation on classical computers. Quantum sensors based on solid materials are already widely used but could be greatly improved with insight from quantum computations, as could materials for information technologies. Quantum chemical dynamics is another example of a problem that is intrinsically well suited to studies on quantum computers. Applications of quantum chemical dynamics include catalysis, artificial photosynthesis, and other industrially important processes. Quantum computers exist in the laboratory and are beginning to exceed 50 qubits, which is roughly the size beyond which their behavior cannot be predicted or emulated on present-day classical supercomputers. While a quantum computer of 50 qubits is almost certainly not powerful enough to tackle the major scientific challenges in chemical and materials sciences, some of these major challenges start to become accessible with a few hundred qubits if error rates can be kept small. This roundtable was convened to ask how emerging quantum computers can be applied to major scientific problems in chemical and materials sciences, in light of Basic Energy Sciences’s leading role in these fields and the Department of Energy’s leading role in high-performance scientific computation more generally. The main outcome of the roundtable was a consensus that there are scientific problems of great importance on which emerging quantum computers have the potential for disruptive impact, and where comparable progress is unlikely to occur by other means.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Molecules to Masterpieces: Bridging Materials Science and the Arts

Art and materials innovation have always been intertwined, dating back to the earliest human creations. In modern times, however, the increasing specialization of materials science often restricts artists' access to cutting-edge materials. Here, the materials science aspects of an art-science collaboration between artist Kimsooja and the Wiesner Lab at Cornell University, are detailed. The project involves the development of a custom-made iridescent block copolymer coating by means of self-assembly, originally applied to transparent window panels of a façade for the ≈14 m tall art installation: A Needle Woman: Galaxy Is a Memory, Earth is a Souvenir by artist Kimsooja. After several exhibitions in the US and Europe, the installation is now part of the permanent museum collection at Yorkshire Sculpture Park in Wakefield, UK. Full characterization of the solution blade-cast coatings show shear aligned, standing up lamellar morphologies that behave as volume-phase gratings with periodicities between 300 and 400 nm. Coatings are also applied to foldable (origami) paper and converted into iridescent porous ceramic materials. Furthermore, it is hoped this work inspires and informs communities across materials science, the arts, and architecture.

Architectural nanomaterials↗
NASA NTRS1985

Microgravity Materials Science Laboratory

A Microgravity Materials Science Laboratory (MMSL) has been planned, designed, and is being developed. This laboratory will support related efforts to define the requirements for the Microgravity and Materials Processing Laboratory (MMPF) and the MMPF Test Bed for the Space Station. The MMSL will serve as a check out and training facility for science mission specialists for STS, Spacelab and Space Station prior to the full operation of the MMPF Test Bed. The focus of the MMSL will be on experiments related to the understanding of metal/ceramic/glass solidification, high perfection crystal growth and fluid physics. This ground-based laboratory will be used by university/industry/government researchers to examine and become familiar with the potential of new microgravity materials science concepts and to conduct longer term studies aimed at fully developing a l-g understanding of materials and processing phenomena. Such research will help create new high quality concepts for space experiments and will provide the basis for modeling, theories, and hypotheses upon which key space experiments can be defined and developed.

Grisaffe, S. J.↗
NASA NTRS2001

Microgravity Materials Science Conference 2000

This is Volume 3 of 3 of the 2000 Microgravity Materials Science Conference that was held June 6-8 at the Von Braun Center, Huntsville, Alabama. It was organized by the Microgravity Materials Science Discipline Working Group, sponsored by the Microgravity Research Division (MRD) at NASA Headquarters, and hosted by NASA Marshall Space Flight Center and the Alliance for Microgravity Materials Science and Applications (AMMSA). It was the fourth NASA conference of this type in the Microgravity materials science discipline. The microgravity science program sponsored ~200 investigators, all of whom made oral or poster presentations at this conference- In addition, posters and exhibits covering NASA microgravity facilities, advanced technology development projects sponsored by the NASA Microgravity Research Division at NASA Headquarters, and commercial interests were exhibited. The purpose of the conference was to inform the materials science community of research opportunities in reduced gravity and to highlight the Spring 2001 release of the NASA Research Announcement (NRA) to solicit proposals for future investigations. It also served to review the current research and activities in material,, science, to discuss the envisioned long-term goals. and to highlight new crosscutting research areas of particular interest to MRD. The conference was aimed at materials science researchers from academia, industry, and government. A workshop on in situ resource utilization (ISRU) was held in conjunction with the conference with the goal of evaluating and prioritizing processing issues in Lunar and Martian type environments. The workshop participation included invited speakers and investigators currently funded in the material science program under the Human Exploration and Development of Space (HEDS) initiative. The conference featured a plenary session every day with an invited speaker that was followed by three parallel breakout sessions in subdisciplines. Attendance was close to 350 people, Posters were available for viewing during the conference and a dedicated poster session was held on the second day. Nanotechnology, radiation shielding materials, Space Station science opportunities, biomaterials research, and outreach and educational aspects of the program were featured in the plenary talks. This volume, the first to be released on CD-ROM for materials science, is comprised of the research reports submitted by the Principal Investigators at the conference.

Ramachandran, Narayanan↗