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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 OSTI2020

Smoky Mountain Data Challenge 2020: An Open Call to Solve Data Problems in the Areas of Neutron Science, Material Science, Urban Modeling and Dynamics, Geophysics, and Biomedical Informatics

The 2020 Smoky Mountains Computational Sciences and Engineering Conference enlists research scientists from across Oak Ridge National Laboratory (ORNL) to be data sponsors and help create data analytics challenges for eminent data sets at the laboratory. This work describes the significance of each of the seven data sets and their as- sociated challenge questions. The challenge questions for each data set were required to cover multiple difficulty levels. An international call for participation was sent to students, and researchers asking them to form teams of up to four people to apply novel data analytics techniques to these data sets.

Parete-Koon, Suzanne↗
DOE OSTI2015

The research data alliance photon and neutron science interest group

Scientific research data provides unique challenges that are distinct from classic “Big Data” sources. One common element in research data is that the experiment, observations, or simulation were designed, and data were specifically acquired, to shed light on an open scientific question. The data and methods are usually “owned” by the researcher(s) and the data itself might not be viewed to have long-term scientific significance after the results have been published. Often, the data volume was relatively low, with data sometimes easier to reproduce than to catalog and store. Some data and meta-data were not collected in a digital form, or were stored on antiquated or obsolete media. Generally speaking, policies, tools, and management of digital research data have reflected an ad hoc approach that varies domain by domain and research group by research group. This model, which treats research data as disposable, is proving to be a serious limitation as the volume and complexity of research data explodes. Changes are required at every level of scientific research: within the individual groups, and across scientific domains and interdisciplinary collaborations. Enabling researchers to learn about available tools, processes, and procedures should encourage a spirit of cooperation and collaboration, allowing researchers to come together for the common good. In conclusion, these community-oriented efforts provide the potential for targeted projects with high impact.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2020

Artemis III Neutron Surface Science

This paper highlights lunar neutron science that can be performed in support of the Artemis 2024 mission within 6 degrees of the lunar south pole. There are two primary science goals: the characterization of the radiation environment, and secondly, inference of regolith composition including the presence of water. Characterizing the surface radiation environment is important for risk identification and mitigation during crewed lunar missions. The lunar surface radiation environment includes a unique neutron contribution. The relative contribution from neutrons is higher outside the shielding effects of Earth’s magnetic field, which the Moon experiences ~25% of its orbit. To evaluate the radiation risk to astronauts at the lunar surface, fast neutron measurements are needed. Neutrons are generated when galactic cosmic rays (GCR) collide with the lunar regolith and provide valuable elemental composition information about the near surface (< 1m). For the characterization of regolith composition, a low energy neutron spectrometer or counter can determine surface composition. This provides ground truth for orbital neutron data from the Lunar Reconnaissance Orbiter and Lunar Prospector missions.

Lunar science, Moon, geology, geophysics, neutron ↗
DOE OSTI2016

Immersive Visual Analytics for Transformative Neutron Scattering Science

The ORNL Spallation Neutron Source (SNS) provides the most intense pulsed neutron beams in the world for scientific research and development across a broad range of disciplines. SNS experiments produce large volumes of complex data that are analyzed by scientists with varying degrees of experience using 3D visualization and analysis systems. However, it is notoriously difficult to achieve proficiency with 3D visualizations. Because 3D representations are key to understanding the neutron scattering data, scientists are unable to analyze their data in a timely fashion resulting in inefficient use of the limited and expensive SNS beam time. We believe a more intuitive interface for exploring neutron scattering data can be created by combining immersive virtual reality technology with high performance data analytics and human interaction. In this paper, we present our initial investigations of immersive visualization concepts as well as our vision for an immersive visual analytics framework that could lower the barriers to 3D exploratory data analysis of neutron scattering data at the SNS.

data visualization↗
DOE OSTI2016

The Center for Nanophase Materials Sciences

The Center for Nanophase Materials Sciences (CNMS) at Oak Ridge National Laboratory (ORNL) integrates nanoscale science with neutron science; synthesis science; and theory, modeling, and simulation. Operating as a national user facility, the CNMS supports a multidisciplinary environment for research to understand nanoscale materials and phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗