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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems

Significant discrepancies have been observed and discussed on the lattice stability of Cr between the predictions from the ab initio calculations and the CALPHAD approach. In the current work, we carefully examined the possible structures for pure Cr and reviewed the history back from how Kaufman originally determined the Gibbs energy of FCC-Cr in the 1970s. The reliability of Cr lattice stability derived by the CALPHAD and ab initio approaches was systematically discussed. It is concluded that the Cr lattice stability based on the CALPHAD approach has large uncertainty. Meanwhile, we cannot claim that the ab initio H FCC-Cr is error-free as FCC-Cr is an unstable phase under ambient conditions. The present work shows that the ab initio HFCC-Cr can be a viable scientific approach. As both approaches have their limitations, the present work propose to integrate the ab initio results into the CALPHAD platform for the development of the next generation CALPHAD database. As a result, the Fe-Cr and Ni-Cr binary systems were chosen as two case studies demonstrating the capability to adopt the ab initio Cr lattice stability directly into the current CALPHAD database framework.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Database Management Module Framework for Dynamic Contingency Analysis and Visualization

The Dynamic Contingency Analysis Tool (DCAT) is being developed to mimic the response of generation dynamics, protection, and load components to extreme contingencies in power systems. Currently, DCAT generates a huge data set, with the analysis results stored in multiple subfolders using a great many files in different formats (power flow cases, time series, figures, spreadsheets). To help power system engineers thoroughly understand and analyze system behavior under many scenarios and contingencies, we developed a database management module (DBM) that enables future integration of DCAT with industry-grade Big Data analytical and interactive visualization platforms. In this paper, we demonstrate the DBM framework with interactive analytics and visualization for DCAT on the synthetic South Carolina 500-bus power system model using hurricane contingencies that capture possibilities for an extreme contingency. DCAT’s advanced data management and interactive visualization can help planning engineers to visually explore and analyze system behavior, all in one view.

Cascading, dynamic simulations, database managemen↗
DOE OSTI2023

A database of ultrastable MOFs reassembled from stable fragments with machine learning models

High-throughput screening of hypothetical metal-organic framework (MOF) databases can uncover new materials, but their stability in real-world applications is often unknown. We leverage community knowledge and machine learning (ML) models to identify MOFs that are thermally stable and stable upon activation. We separate these MOFs into their building blocks and recombine them to make a new hypothetical MOF database of over 50,000 structures with orders of magnitude more (1) connectivity nets and (2) inorganic building blocks than were present in prior databases. Further, this database shows a 10-fold enrichment of ultrastable MOF structures that are stable upon activation and more than 1 standard deviation more thermally stable than the average experimentally characterized MOF. For nearly 10,000 ultrastable MOFs, we compute elastic moduli to confirm that these materials have good mechanical stability, and we report methane deliverable capacities. We identify privileged metal nodes in ultrastable MOFs that optimize gas storage and mechanical stability simultaneously.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Database-Agnostic Log Analysis and Monitoring Framework

Prior to my internship, I was informed that a previous intern had built a tool to analyse MongoDB logs and look for invalid access attempts, which served as a great reference point for my project. I was initially tasked with expanding on her prototype and filling in the gaps such as integrating it with the main monitoring tool the lab uses. Eventually, the scope grew, expanding to support other databases and a growing collection of tools. I organized the framework around an observer pattern, meaning one point in the program sending updates to the rest of the framework. Every time a log was read and parsed, it was sent to be processed by the tools, using the type of event as a means to determine which tools should get a chance to act on the log. This decouples the tools from the log reader, making future updates and additions much easier. The framework processes MongoDB logs at ~135,000 entries per second and PostgreSQL logs at ~170,500 entries per second, accurately detecting anomalies such as slow queries and connections from unknown addresses. This framework serves to fill gaps in database monitoring tools currently implemented at the lab, such as tracking failed authentication for PostgreSQL and MongoDB which had very minimal or none before this framework. National labs such as Fermilab hold sensitive data and valuable computing resources, making them attractive targets. Monitoring intrusion attempts on databases is made much easier by this comprehensive monitoring suite.

Clark, Dylan [Unlisted, US, IL; Fermilab]↗
DOE OSTI2025

Machine learning-assisted design of metal–organic frameworks for hydrogen storage: A high-throughput screening and experimental approach

Various theoretical approaches, including big data and high-throughput screening techniques, have been explored in developing new materials due to their significant potential time-saving advantages. However, it remains a significant challenge to experimentally realize new materials that are predicted. In this study, we propose a novel materials design strategy that utilizes machine-learning (ML) techniques to predict new porous materials that show promise for hydrogen storage and are likely to be feasible to synthesize. By leveraging ML techniques and metal–organic framework (MOF) databases, we are able to predict the synthesizability of MOF structures. This is evidenced by the successful synthesis of a new vanadium-based MOF that exhibits excellent performance for cryogenic H 2 storage. Notably, the total gravimetric and volumetric H 2 uptakes are as high as 9.0 wt% and 50.0 g/L at 77 K and 150 bar. This ML-assisted materials design offers an efficient and promising approach for developing hydrogen storage materials.

08 HYDROGEN↗
DOE OSTI2021

Interactive web mapping tools and custom subsurface cross-sections for interdisciplinary geologic investigation

Using Python-based geospatial analytics, open-source web mapping technologies, geophysical data models, and subsurface stratigraphy models from the Regional Geology Geologic Framework Model database assembled by Los Alamos National Laboratory, we developed a suite of web-based geologic investigation tools to identify and understand subsurface structures and geophysical properties concerning salt and shale formations within the contiguous United States. Coupled with a web map interface, these tools allow for the interactive visualization of various geologic data and demonstrate the ability to quickly generate custom subsurface cross-sections, borehole charts, and diagrams for azimuthal orientation data. These capabilities were developed for stakeholder and researcher use to facilitate informed decision making for spent nuclear waste disposition. However, these capabilities provide a flexible model for a variety of subsurface investigation needs, and we have demonstrated this flexibility by adapting these tools to meet visualization needs for various subsurface models within a web-based platform.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2020

Dust Aerosol Retrieval Over the Oceans With the MODIS/VIIRS Dark Target Algorithm: 2. Nonspherical Dust Model

The Dark‐target (DT) aerosol algorithm retrieves spectral Aerosol Optical Depth (AOD) and other aerosol properties from Moderate‐resolution Imaging Spectrometer (MODIS) reflectance observations. Over the ocean, the DT algorithm is known to contain scattering‐angle‐dependent biases in its retrievals of AOD, Angstrom Exponent (AE), and Fine Mode Fraction (FMF) for dust aerosols. Following a two‐step strategy to improve the DT retrieval of dust over ocean, for which the first step is to identify dusty pixels (reported in “Part 1”), in this “Part 2,” we report on construction of a new dust model lookup table (LUT) and the strategy for applying it within the existing DT algorithm. In particular, we evaluate different characterizations of dust optical properties from a variety of frameworks and databases, and compare them with the current DT retrieval assumptions. Substituting the standard operational LUT with a spheroid dust model with identified dusty pixels shows significant improvement when compared with collocated AERONET‐identified dusty pixels. Specifically, the application of the new dust model to dusty pixels reduces their AOD bias from 0.06 to 0.02 while improving the fraction of retrievals within expected error from 64% to 82%. At the same time, the overall bias in AE is reduced from 0.13 to 0.06, and the scattering‐angle‐dependent AE bias is largely eliminated. In testing on two full months of data (April and July), the new retrieval will reduce the monthly mean AOD by up to 0.1 and 0.2 in the north Atlantic and Arabian seas, respectively. The average AE and FMF are also reduced in these dust heavy regions

dust aerosol retrieval↗
DOE OSTI2024

The CCS-EJ-SJ Database: A Tool for Addressing Justice Challenges in Carbon Capture and Storage

At CCUS 2024, within Theme 8: ESG and Stakeholder Engagement, the poster presentation on "The CCS-EJ-SJ Database: A Tool for Addressing Justice Challenges in Carbon Capture and Storage" highlights the innovative database designed to integrate environmental, social, energy, and economic justice into CCS projects. The CCS-EJ-SJ Database serves as a comprehensive resource for stakeholders, offering an interactive dashboard that provides access to essential data across various justice themes. It incorporates established initiatives like the Justice40 Initiative and tools such as the DOE's Disadvantaged Community Reporter, enhancing its utility and credibility. This presentation will highlight the CCS-EJ-SJ database's framework, the consequential research products, and its pivotal role in offering crucial insights into CCS opportunities, ultimately expediting sustainable, environmentally considerate, and socially responsible efforts.

White, Casey↗
DOE OSTI2020

Machine-Learning for Rapid Optimization of Turbulence Models

1. Background and Motivation: What is turbulence; Why is turbulence important; How turbulence is modeled; BHR model; Motivation for a ML framework 2. DNS Database from OES-C4; 3. Machine learning framework: Formulation; Verification; Case scenarios; 4. Summary and Conclusions

42 ENGINEERING↗
DOE OSTI2026

Single-cell chromatin accessibility and cis -regulatory element analyses in plants using the scPlantReg platform

Understanding gene regulation is fundamental to plant improvement, but the lack of plant-specific single-cell assay for transposase-accessible chromatin using sequencing (scATAC-seq) frameworks and cross-species databases has limited insights into cell-type-specific cellular regulation. Here we present ‘scPlantReg’, an integrated framework and database for plant scATAC-seq data. scPlantReg supports end-to-end analyses from raw data processing to biological interpretation and features ‘scATACtor’, a supervised machine-learning approach that outperforms existing tools for cell-type annotation. We applied scPlantReg to pearl millet to characterize cell-type-specific chromatin accessibility and identify validated activating and repressing accessible chromatin regions (ACRs), revealing WRKY transcription factors as potential regulators of xylem development. Furthermore, we reanalysed scATAC-seq datasets from 8 plant species, spanning 11 tissues and multiple developmental stages, enabling cross-species comparisons. Furthermore, these analyses uncovered conserved regulatory programmes, including AP2/EREBP-associated ACRs linked to cell wall development and cell-type-conserved TFs across grasses. Collectively, scPlantReg provides a general framework and resource for comparative regulatory analysis in plants.

Epigenomics↗
NASA NTRS1996

A Toolkit for Active Object-Oriented Databases with Application to Interoperability

In our original proposal we stated that our research would 'develop a novel technology that provides a foundation for collaborative information processing.' The essential ingredient of this technology is the notion of 'deltas,' which are first-class values representing collections of proposed updates to a database. The Heraclitus framework provides a variety of algebraic operators for building up, combining, inspecting, and comparing deltas. Deltas can be directly applied to the database to yield a new state, or used 'hypothetically' in queries against the state that would arise if the delta were applied. The central point here is that the step of elevating deltas to 'first-class' citizens in database programming languages will yield tremendous leverage on the problem of supporting updates in collaborative information processing. In short, our original intention was to develop the theoretical and practical foundation for a technology based on deltas in an object-oriented database context, develop a toolkit for active object-oriented databases, and apply this toward collaborative information processing.

King, Roger↗
NASA NTRS1996

A Toolkit for Active Object-Oriented Databases with Application to Interoperability

In our original proposal we stated that our research would 'develop a novel technology that provides a foundation for collaborative information processing.' The essential ingredient of this technology is the notion of 'deltas,' which are first-class values representing collections of proposed updates to a database. The Heraclitus framework provides a variety of algebraic operators for building up, combining, inspecting, and comparing deltas. Deltas can be directly applied to the database to yield a new state, or used 'hypothetically' in queries against the state that would arise if the delta were applied. The central point here is that the step of elevating deltas to 'first-class' citizens in database programming languages will yield tremendous leverage on the problem of supporting updates in collaborative information processing. In short, our original intention was to develop the theoretical and practical foundation for a technology based on deltas in an object- oriented database context, develop a toolkit for active object-oriented databases, and apply this toward collaborative information processing.

King, Roger↗
NASA NTRS2019

Database of Observations: Ocean/Marine Perspectives

NASA GMAO is one of the contributing agencies in the Joint Center for Satellite Data Assimilation (JCSDA). One of the projects of the JCSDA is the Joint Effort for Data Assimilation Integration (JEDI). The JEDI framework needs a database of observations of the earth system. This talk is about planning for the ocean observations to be used in the JEDI based assimilation system at GMAO, NASA. We present preliminary requirements of such an observational database and scope out issues that need multi-agency attention in future.

Akella, Santharam↗
NASA NTRSDate not supplied

Data Augmentation for Intelligent Contingency Management Using Generative Adversarial Neural Networks

Artificial intelligence (AI)-based techniques for intelligent contingency management (ICM) require that intelligent agents learn various aspects of system dynamics to create and execute contingencies. For high assurance contingency management, agents achieve the most compelling results through supervised or semi-supervised machine learning, for which agents require large datasets to learn the dynamics of the system. Unfortunately, data collection in aerospace applications can be costly, due to both time and resources. Presented work describes a framework for data augmentation of ICM databases containing training data for machine learning models. This framework populates the database with the outputs of generative adversarial network (GAN) models that were trained on flight data. Methods for evaluating the suitability of these models based on the equations of motion, as well as other physical constraints, are discussed. The paper demonstrates the utility of this database for training intelligent agents on the NASA T2 generic transport aircraft model and experimental vertical takeoff and landing (VTOL) simulation model.

Generative Machine Learning↗
NASA NTRSDate not supplied

Data Augmentation for Intelligent Contingency Management Using Generative Adversarial Neural Networks

Artificial intelligence (AI)-based techniques for intelligent contingency management (ICM) require that intelligent agents learn various aspects of system dynamics to create and execute contingencies. For high assurance contingency management, agents achieve the most compelling results through supervised or semi-supervised machine learning, for which agents require large datasets to learn the dynamics of the system. Unfortunately, data collection in aerospace applications can be costly, due to both time and resources. Presented work describes a framework for data augmentation of ICM databases containing training data for machine learning models. This framework populates the database with the outputs of generative adversarial network (GAN) models that were trained on flight data. Methods for evaluating the suitability of these models based on the equations of motion, as well as other physical constraints, are discussed. The paper demonstrates the utility of this database for training intelligent agents on the NASA T2 generic transport aircraft model and experimental vertical takeoff and landing (VTOL) simulation model.

Generative Machine Learning↗
DOE OSTI2022

IMG/VR v4: an expanded database of uncultivated virus genomes within a framework of extensive functional, taxonomic, and ecological metadata

Viruses are widely recognized as critical members of all microbiomes. Metagenomics enables large-scale exploration of the global virosphere, progressively revealing the extensive genomic diversity of viruses on Earth and highlighting the myriad of ways by which viruses impact biological processes. IMG/VR provides access to the largest collection of viral sequences obtained from (meta)genomes, along with functional annotation and rich metadata. A web interface enables users to efficiently browse and search viruses based on genome features and/or sequence similarity. Here, for this work, we present the fourth version of IMG/VR, composed of >15 million virus genomes and genome fragments, a ≈6-fold increase in size compared to the previous version. These clustered into 8.7 million viral operational taxonomic units, including 231 408 with at least one high-quality representative. Viral sequences in IMG/VR are now systematically identified from genomes, metagenomes, and metatranscriptomes using a new detection approach (geNomad), and IMG standard annotation are complemented with genome quality estimation using CheckV, taxonomic classification reflecting the latest taxonomic standards, and microbial host taxonomy prediction. IMG/VR v4 is available at https://img.jgi.doe.gov/vr, and the underlying data are available to download at https://genome.jgi.doe.gov/portal/IMG_VR.

59 BASIC BIOLOGICAL SCIENCES↗