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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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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine Learning

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or unstable, when interacting with the surroundings. Computational thermodynamics enables quantitative calculations of thermodynamic properties as a function of both external conditions and internal configurations, in terms of first and second derivatives of energy with respect to either potentials or molar quantities. Thermodynamic modeling based on the CALPHAD method enables the thermodynamics beyond stable states and is the foundation of Materials Genome and materials design. In last several decades, first-principles calculations based on density functional theory have provided invaluable thermochemical data to improve the robustness of CALPHAD modeling. Today with ever increasing computing power and large amount of data repositories online, it calls for a new paradigm for CALPHAD modeling approach incorporating machine learning to create a sustainable ecosystem for the ocean of data and for emergent behaviors.

Chemistry↗
DOE OSTI2023

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottleneck with the developed Elemental Spatial Density Neural Network Force Field, namely Elemental-SDNNFF. The effectiveness and precision of our Elemental-SDNNFF approach are demonstrated on 11,866 full, half, and quaternary Heusler structures spanning 55 elements in the periodic table by prediction of complete phonon properties. Self-improvement schemes including active learning and data augmentation techniques provide an abundant 9.4 million atomic data for training. Deep insight into predicted ultralow lattice thermal conductivity (<1 Wm –1 K –1 ) of 774 Heusler structures is gained by p–d orbital hybridization analysis. Additionally, a class of two-band charge-2 Weyl points, referred to as “double Weyl points”, are found in 68% and 87% of 1662 half and 1550 quaternary Heuslers, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Stability of Transactive Energy Market-Based Power Distribution System Under Data Integrity Attack

Future smart power distribution system with multiple active consumers and aggregators exchanging real-time electricity pricing and electricity consumption information over a communication network is prone to cyberattack. The goal of this paper is to understand the impact of attacks on pricing/load signals on the physical grid within a transactive energy market framework. First, this paper models the interaction between real-time electricity price and total energy demand in the form of a discrete time nonlinear autonomous dynamical system. Second, equilibrium electricity price and energy demand associated with this coupled dynamical system is derived and conditions for bounded input bounded output (BIBO) stability are identified. Third, a BIBO stable algorithm to design real-time electricity pricing scheme from a techno-economic perspective is developed. Finally, the impact of various levels of false data injection (FDI) attack on price of electricity, demand, and distribution system voltage is investigated. The proposed model is analyzed using simulations on the IEEE 69-bus test system and the impact of FDI attack on both electricity price/demand and distribution grid voltage is quantified. In conclusion, this paper shows that impact of FDI attack on electricity prices is more severe than an attack on electricity demand.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

NRIC Asset Suite Engineering and Operations Data Integration Plan

The National Reactor Innovation Center (NRIC), established by the U.S. Department of Energy (DOE) in August 2019, accelerates the demonstration and deployment of advanced nuclear energy through its mission to inspire stakeholders and the public, empower innovators, and deliver successful outcomes through efficient coordination of partners and resources. NRIC is a national program led by Idaho National Laboratory (INL), enabling collaborators to harness the world-class capabilities of the U.S. National Laboratory System. Committed to demonstrating advanced reactors by the end of 2025, NRIC is designed to bridge the gap between research, development, and the marketplace to help convert some of the Nation’s most promising advanced nuclear reactors into commercial applications by 2030. To meet these needs, NRIC is developing two reactor demonstration test beds at Idaho National Laboratory (INL), the Laboratory for Operation and Testing in the United States (LOTUS) and the Demonstration and Operation of Microreactor Experiments (DOME) test bed. Each test bed involves the modification of existing facilities at INL’s Materials and Fuels Complex (MFC). Retrofitting these facilities to accommodate novel reactors, as well as subsequent but similar NRIC projects, is a non-trivial engineering task and is expected to generate a significant amount of new and revised documentation. Leveraging digital engineering practices, this documentation will be managed in a purpose-built data management tool to facilitate origination, review, and approval while coordinating with the design contractor. The subsequent upload and review of documentation to INL’s existing document control system comprises a long and unnecessarily manual task. An opportunity exists to automate this upload process and save job-hours while continuing to adhere to INL/MFC document management procedures.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS2000

New Views of the Moon: Improved Understanding Through Data Integration

Understanding the Moon is crucial to future exploration of the solar system.The Moon preserves a record of the first billion years of the Earth-Moon system's history, including evidence of the Moon's origin as accumulated debris from a giant impact into early Earth. Lunar rocks provide evidence of early differentiation and extraction of a crust. Lacking an atmospheric shield, the Moon's regolith retains a record of the activity of solar wind over the past 4 billion years. It also holds a complete record of impact cratering, and analysis of samples has allowed calibration of ages, and thus dating of other planetary surfaces. And because of its proximity to Earth, it's low gravity well, and stable surface, the Moon's resources will be useful both in establishing lunar habitations and as fuel for exploration beyond the Moon. Lunar science has advanced tremendously in the 30 years since the Apollo and Luna missions. We know that the Moon is strongly differentiated, and recent tungsten isotope studies indicate that this differentiation occurred soon after solar system formation. The Moon probably accreted rapidly from debris that formed as a large planetesimal struck the early Earth. Ancient highland rocks provide evidence of early lunar differentiation, and basalts formed by later melting within the mantle reveal it cumulus nature. However, the timing, extent, and depth of differentiation, variations within the mantle, and lateral and vertical variations within the crust can only be surmised from the limited sample suites,gravity studies,and surface geophysics of the Apollo era. Data from the recent Lunar Prospector and Clementine missions permit reassessment of the global characteristics of the Moon and a reexamination of the distribution of elemental components, rock and soil types, and resources, as well as remanent magnetism, gravity field, and global topography New research provides some answers, but also leads to new questions.

Jolliff, B. L.↗
DOE OSTI2022

Integrating Data From In Vitro New Approach Methodologies for Developmental Neurotoxicity

Abstract In vivo developmental neurotoxicity (DNT) testing is resource intensive and lacks information on cellular processes affected by chemicals. To address this, DNT new approach methodologies (NAMs) are being evaluated, including: the microelectrode array neuronal network formation assay; and high-content imaging to evaluate proliferation, apoptosis, neurite outgrowth, and synaptogenesis. This work addresses 3 hypotheses: (1) a broad screening battery provides a sensitive marker of DNT bioactivity; (2) selective bioactivity (occurring at noncytotoxic concentrations) may indicate functional processes disrupted; and, (3) a subset of endpoints may optimally classify chemicals with in vivo evidence for DNT. The dataset was comprised of 92 chemicals screened in all 57 assay endpoints sourced from publicly available data, including a set of DNT NAM evaluation chemicals with putative positives (53) and negatives (13). The DNT NAM battery provides a sensitive marker of DNT bioactivity, particularly in cytotoxicity and network connectivity parameters. Hierarchical clustering suggested potency (including cytotoxicity) was important for classifying positive chemicals with high sensitivity (93%) but failed to distinguish patterns of disrupted functional processes. In contrast, clustering of selective values revealed informative patterns of differential activity but demonstrated lower sensitivity (74%). The false negatives were associated with several limitations, such as the maximal concentration tested or gaps in the biology captured by the current battery. This work demonstrates that this multi-dimensional assay suite provides a sensitive biomarker for DNT bioactivity, with selective activity providing possible insight into specific functional processes affected by chemical exposure and a basis for further research.

Carstens, Kelly E.↗
DOE OSTI2011

Integrated Data Collection Analysis (IDCA) Program — Quarterly Review Meeting

On November 9 and 10, 2011 the IDCA had the annual quarterly meeting. The meeting started the afternoon of the first day with a tour of the NSWC IHD explosives safety testing and analysis facilities. The meeting on the second day addressed the formal sponsor review and further technical issues for the IDCA. Examination of the IHD equipment during the tour, lead to a long discussion on liquid test methods. The discussion resulted in revision of liquid test methods in the impact test and selection of a new liquid test standard. In addition, modifications to friction, spark and thermal test methods were discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Integrated Data Collection Analysis (IDCA) Program — IDCA Quarterly Program Review, September 14 and 15, 2010

The IDCA conducted a program review at Los Alamos National Laboratory, September 14 and 15, 2010. The review was divided into three parts: 1) an update on the current status of the program, 2) an information exchange and discussion on technical details for current issues and future planning, and 3) a tour of the SSST testing facilities at LANL. The meeting started with an update from DHS by Laura Parker and a restating of some of the objectives of the Proficiency Test of which the IDCA is currently engaged. This update was followed by a discussion of some high level programmatic issues particularly about ways of communicating the overall goals of the IDCA to non-technical representatives. The final topic focused on the difficulty of releasing information, including the DHS approval process, ITAR, and open publication. Next JGR presented a technical summary of accomplishments, schedule, milestones, and future directions. These key points made were: 1) about 1/3 of the materials have been tested, 2) some participants are behind others causing a lag in report writing, 3) method reports have been assigned to various participants to speed up the process of reporting, 4) the SSST Compendium needs reformatting and restructuring, and 5) the Compendium needs a web site to house with access control. After the technical update, some of the Proficiency Test results were shown comparing data from the various laboratories. These results included comparisons of the RDX standard, KC/sugar mixtures (-100 mesh and as received), KC/dodecane, KP/Al, and KP/C. Impact, friction, ESD, and DSC results were the focus. All the participants were involved in these discussions. This report includes summary notes, presentations, and explanatory information.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Integrated Data Collection Analysis (IDCA) Program: FY2011 Project Descriptions

This document provides brief descriptions of research topics for consideration by the IDCA for potential funding in funding in FY 2011. The topics include the utilization of the results from the Proficiency Test developed during FY 2010 to start populating the small-scale safety and thermal testing (SSST) Testing Compendium and revising results from methods modifications. Other research topics were also developed for FY 2011 from issues that arose in the Proficiency Test.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗