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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a single value of such a diagnostic indicates the MR effect on a chemical property prediction is not well established. We evaluate MR diagnostics for over 10 000 transition-metal complexes (TMCs) and compare to those for organic molecules. We observe that only some MR diagnostics are transferable from one chemical space to another. By studying the influence of MR character on chemical properties (i.e., MR effect) that involve multiple potential energy surfaces (i.e., adiabatic spin splitting, ΔE H–L , and ionization potential, IP), we show that differences in MR character are more important than the cumulative degree of MR character in predicting the magnitude of an MR effect. Motivated by this observation, we build transfer learning models to predict CCSD(T)-level adiabatic ΔE H–L and IP from lower levels of theory. By combining these models with uncertainty quantification and multi-level modeling, we introduce a multi-pronged strategy that accelerates data acquisition by at least a factor of three while achieving coupled cluster accuracy (i.e., to within 1 kcal mol –1 MAE) for robust VHTS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Earth Science Data Analytics: Preparing for Extracting Knowledge from Information

Data analytics is the process of examining large amounts of data of a variety of types to uncover hidden patterns, unknown correlations and other useful information. Data analytics is a broad term that includes data analysis, as well as an understanding of the cognitive processes an analyst uses to understand problems and explore data in meaningful ways. Analytics also include data extraction, transformation, and reduction, utilizing specific tools, techniques, and methods. Turning to data science, definitions of data science sound very similar to those of data analytics (which leads to a lot of the confusion between the two). But the skills needed for both, co-analyzing large amounts of heterogeneous data, understanding and utilizing relevant tools and techniques, and subject matter expertise, although similar, serve different purposes. Data Analytics takes on a practitioners approach to applying expertise and skills to solve issues and gain subject knowledge. Data Science, is more theoretical (research in itself) in nature, providing strategic actionable insights and new innovative methodologies. Earth Science Data Analytics (ESDA) is the process of examining, preparing, reducing, and analyzing large amounts of spatial (multi-dimensional), temporal, or spectral data using a variety of data types to uncover patterns, correlations and other information, to better understand our Earth. The large variety of datasets (temporal spatial differences, data types, formats, etc.) invite the need for data analytics skills that understand the science domain, and data preparation, reduction, and analysis techniques, from a practitioners point of view. The application of these skills to ESDA is the focus of this presentation. The Earth Science Information Partners (ESIP) Federation Earth Science Data Analytics (ESDA) Cluster was created in recognition of the practical need to facilitate the co-analysis of large amounts of data and information for Earth science. Thus, from a to advance science point of view: On the continuum of ever evolving data management systems, we need to understand and develop ways that allow for the variety of data relationships to be examined, and information to be manipulated, such that knowledge can be enhanced, to facilitate science. Recognizing the importance and potential impacts of the unlimited ways to co-analyze heterogeneous datasets, now and especially in the future, one of the objectives of the ESDA cluster is to facilitate the preparation of individuals to understand and apply needed skills to Earth science data analytics. Pinpointing and communicating the needed skills and expertise is new, and not easy. Information technology is just beginning to provide the tools for advancing the analysis of heterogeneous datasets in a big way, thus, providing opportunity to discover unobvious scientific relationships, previously invisible to the science eye. And it is not easy It takes individuals, or teams of individuals, with just the right combination of skills to understand the data and develop the methods to glean knowledge out of data and information. In addition, whereas definitions of data science and big data are (more or less) available (summarized in Reference 5), Earth science data analytics is virtually ignored in the literature, (barring a few excellent sources).

data analytics↗
DOE OSTI2022

MIRACL Co-Simulation Platform Lab assets and tools integration

Pacific Northwest National Laboratory's (PNNL) co-simulation platform (CSP) for the Microgrids, Infrastructure Resilience, and Advanced Controls Launchpad (MIRACL) project, also known as MIRACL-CSP, is a functional layer designed and developed to oversee the operational exchanges of data at the application level to and from different resources residing on the MIRACL Data Hub shared platform. MIRACL-CSP allows virtual interactions between various data hub resources during co-simulation runtime.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2011

Graphical Language for Data Processing

A graphical language for processing data allows processing elements to be connected with virtual wires that represent data flows between processing modules. The processing of complex data, such as lidar data, requires many different algorithms to be applied. The purpose of this innovation is to automate the processing of complex data, such as LIDAR, without the need for complex scripting and programming languages. The system consists of a set of user-interface components that allow the user to drag and drop various algorithmic and processing components onto a process graph. By working graphically, the user can completely visualize the process flow and create complex diagrams. This innovation supports the nesting of graphs, such that a graph can be included in another graph as a single step for processing. In addition to the user interface components, the system includes a set of .NET classes that represent the graph internally. These classes provide the internal system representation of the graphical user interface. The system includes a graph execution component that reads the internal representation of the graph (as described above) and executes that graph. The execution of the graph follows the interpreted model of execution in that each node is traversed and executed from the original internal representation. In addition, there are components that allow external code elements, such as algorithms, to be easily integrated into the system, thus making the system infinitely expandable.

Alphonso, Keith↗
DOE OSTI2022

Development of a phonon-based sampling method for thermal neutron scattering data

Simulations of reactor systems require access to accurate nuclear data. For many systems, thermal neutron scattering data can have large effects on the eigenvalue and neutron flux distributions. Inelastic thermal neutron scattering can excite or de-excite vibrational, rotational, and translational modes in a material, so thermal scattering evaluations are often obtained by summing over the number of phonons created/destroyed by a scattering event. In recent years, the thermal scattering cross sections and angular distributions have greatly improved in accuracy, but the format in which this data is delivered to simulation codes has remained virtually unchanged. Thermal scattering data is typically either compiled into large tables and sorted by incoming neutron energy, outgoing neutron energy, scattering angle, and material temperature, or represented as cumulative distribution functions of momentum exchange or energy exchange. Either method can be quite memory intensive when fine bins are used. In an effort to decrease the amount of space that processed thermal scattering data requires, an alternate format is proposed. The phonon-based sampling method introduced here can sample the number of phonons excited for each collision, the change in neutron energy, and the scattering angle while avoiding pre-computed angular bins and limiting the amount of data that is dependent on incoming energy. Through this method, the generation and storage of large interpolation tables is avoided, which could have benefits in both memory storage and accuracy. While the initial implementation of this method is slower than current alternatives, it is significantly more resistant to grid coarseness errors and has good potential for improvement. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Data Science and Computation for Rapid and Dynamic Compression Experiment Workflows at Experimental Facilities, September 8-11, 2020. Workshop Report

The application of high pressure to materials has enabled discoveries in scientific fields such as planetary science, materials science, and materials synthesis. Recent advances in X-ray user light sources and other facilities, co-location and integration of user facilities with high-pressure drivers, availability of high-performance computing (HPC) platforms, and the development of new data science techniques have created opportunities for, and challenges in, advancing data analytics for rapid and dynamic compression experiments. To address these challenges, harness the emerging technology now available, and expedite scientific discovery, Los Alamos National Laboratory (LANL) hosted a virtual workshop entitled “Data Science and Computation for Rapid and Dynamic Compression Workflows at Experimental Facilities” from September 8 to 11, 2020. The workshop included 95 registered scientists and analytics experts from 15 universities, 9 United States (US) national laboratories, 5 US and European X-ray light sources, neutron sources such as the Los Alamos Neutron Science Center (LANSCE), other big science facilities such as the National Ignition Facility (NIF), and an industry representative. The workshop included 31 invited talks and 4 lightning talks by students and postdocs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Immersive Digital Twin Laboratory for Engineering Education (CRADA Final Report)

This project aimed to create an immersive digital twin laboratory that incorporates advanced tracking and visualization capabilities. In collaboration with Fort Lewis College, NREL designed a state-of-the-art physical visualization laboratory, developed a software platform to enable interaction with tracked physical objects in the laboratory, and provided proof-of-concept curricula that included manipulating these tracked objects. The project was initiated to address the growing need for innovative educational tools in engineering education. As renewable energy systems, particularly solar installations, become more complex, there is a pressing need to bridge the gap between theoretical knowledge and practical application. Traditional methods of teaching solar engineering concepts often fall short of providing students with a comprehensive, hands-on understanding. This immersive digital twin laboratory was conceived to fill that gap by creating a safe, non-energized setting where students can interact with augmented solar installation objects, gaining valuable insights into system performance, design, and maintenance. The project utilized extended reality (XR) technologies, including head-mounted displays (HMDs) and a whole-room optical motion tracking system, to connect physical objects with their digital twins in real time. The laboratory was equipped with MagicLeap 2 HMDs, supported by a Vicon Vero 2.2 Optical Tracking System, which provided precise 6-degrees-of-freedom (6-DOF) tracking. We developed a software platform to manage the interaction between the tracked physical objects and their virtual counterparts, enabling real-time data synchronization, object recognition, and virtual overlays. We designed the system to be flexible and extendable, allowing for future integration of additional objects and curriculum. This research advances the field of engineering education by demonstrating the potential of immersive digital twin environments. The laboratory provides a dynamic learning space where students can experiment, collaborate, and learn without the risks associated with live experimentation. The ability to simulate and manipulate solar installation objects under various conditions has broad implications for workforce development, particularly in renewable energy. The project also highlights the economic feasibility of using XR technologies in educational settings, offering a cost-effective solution for institutions looking to enhance their curriculum. By fostering a deeper understanding of solar energy systems, this work contributes to the broader goal of supporting the global energy transition and preparing the next generation of engineers and technicians.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2011

Constraining the Physical Properties of Meteor Stream Particles by Light Curve Shapes Using the Virtual Meteor Observatory

Different authors have produced models for the physical properties of meteoroids based on the shape of a meteor's light curve, typically from short observing campaigns. We here analyze the height profiles and light curves of approx.200 double-station meteors from the Leonids and Perseids using data from the Virtual Meteor Observatory, to demonstrate that with this web-based meteor database it is possible to analyze very large datasets from different authors in a consistent way. We compute the average heights for begin point, maximum luminosity, and end heights for Perseids and Leonids. We also compute the skew of the light curve, usually called the F-parameter. The results compare well with other author's data. We display the average light curve in a novel way to assess the light curve shape in addition to using the F-parameter. While the Perseids show a peaked light curve, the average Leonid light curve has a more flat peak. This indicates that the particle distribution of Leonid meteors can be described by a Gaussian distribution; the Perseids can be described with a power law. The skew for Leonids is smaller than for Perseids, indicating that the Leonids are more fragile than the Perseids.

Koschny, D.↗
NASA NTRS2000

Architectural Methodology Report

The establishment of conventions between two communicating entities in the end systems is essential for communications. Examples of the kind of decisions that need to be made in establishing a protocol convention include the nature of the data representation, the for-mat and the speed of the date representation over the communications path, and the sequence of control messages (if any) which are sent. One of the main functions of a protocol is to establish a standard path between the communicating entities. This is necessary to create a virtual communications medium with certain desirable characteristics. In essence, it is the function of the protocol to transform the characteristics of the physical communications environment into a more useful virtual communications model. The final function of a protocol is to establish standard data elements for communications over the path; that is, the protocol serves to create a virtual data element for exchange. Other systems may be constructed in which the transferred element is a program or a job. Finally, there are special purpose applications in which the element to be transferred may be a complex structure such as all or part of a graphic display. NASA's Glenn Research Center (GRC) defines and develops advanced technology for high priority national needs in communications technologies for application to aeronautics and space. GRC tasked Computer Networks and Software Inc. (CNS) to describe the methodologies used in developing a protocol architecture for an in-space Internet node. The node would support NASA:s four mission areas: Earth Science; Space Science; Human Exploration and Development of Space (HEDS); Aerospace Technology. This report presents the methodology for developing the protocol architecture. The methodology addresses the architecture for a computer communications environment. It does not address an analog voice architecture.

Dhas, Chris↗
DOE OSTI2023

Global analysis of the yeast knockout phenome

Genome-wide phenotypic screens in the budding yeast Saccharomyces cerevisiae, enabled by its knockout collection, have produced the largest, richest, and most systematic phenotypic description of any organism. However, integrative analyses of this rich data source have been virtually impossible because of the lack of a central data repository and consistent metadata annotations. Here, we describe the aggregation, harmonization, and analysis of ~14,500 yeast knockout screens, which we call Yeast Phenome. Using this unique dataset, we characterized two unknown genes (YHR045W and YGL117W) and showed that tryptophan starvation is a by-product of many chemical treatments. Furthermore, we uncovered an exponential relationship between phenotypic similarity and intergenic distance, which suggests that gene positions in both yeast and human genomes are optimized for function.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2019

Forming Aggregations using Virtual Sharding: Lessons Learned from Simple Scalable Storage (S3)

Data aggregation is the ability to combine separate datasets to form a single new logical dataset provides users with a powerful abstraction. The advantage of an aggregate dataset is that the users are freed from having to understand, and incorporate into their workflow, knowledge about the (ad hoc) organization of the constituent datasets. However, aggregating large numbers of files can be computationally complex with data server systems performing many repetitive operations. As part of the authors work on subsetting data stored on Amazon Web Service (AWS) Simple Storage Service (S3), we developed technology to read portions of otherwise monolithic data files. This enables the formation of virtual shards for user in subsetting data stored in HDF5 (hierarchical data format, version 5) files. This same tool can be used to form aggregations that combine data stored in many HDF5 files when those files are stored on S3. The nature of the virtual sharding and the algorithm that exploits it for subsetting is such that it can also be used for aggregation with the need for many of the repetitive operations required by the per file aggregation techniques. We will present timing information that demonstrates the flexibility of this approach. However, the lessons learned is that while this is a useful result in and of itself, these very same techniques can be applied in other contexts where data are stored in services and on media other than S3. For example, this same technique can be applied to data stored on spinning disk. Pushing the envelope for S3 forced a reexamination of our data access techniques which lead to unexpected positive benefits.

Gallagher, James↗
DOE OSTI2024

The 2024 “Hacking Limnology” Workshop Series and Virtual Summit: Increasing Inclusion, Participation, and Representation in the Aquatic Sciences

The 4th Aquatic Ecosystem MOdeling Network—Junior (AEMON-J) Hacking Limnology Workshop and 5th Virtual Summit: Incorporating Data Science and Open Science in the Aquatic Sciences (DSOS) convened 15–19 July 2024. During the week, these joint communities engaged in activities at the intersection of big data, open science, modeling, remote sensing, and the aquatic sciences. The weeklong event, with over 100 aquatic science practitioners and enthusiasts, followed a similar structure to previous years, comprising three days of workshops followed by two days of the virtual summit.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2012

Visual System for Browsing, Analysis, and Retrieval of Data (ViSBARD)

ViSBARD software provides a way of visualizing multiple vector and scalar quantities as measured by many spacecraft at once. The data are displayed three-dimensionally along the orbits that may be shown either as connected lines or as points. The data display allows the rapid determination of vector configurations, correlations among many measurements at multiple points, and global relationships. Things such as vector field rotations and dozens of simultaneous variables are very difficult to see in (complementary) panel plot representations. The current and next generations of space physics missions require a means to display from tens to hundreds of time series of data in such a way that the mind can comprehend them for the purposes of browsing data, retrieving them in directly useful form, and analyzing them in a global context. Sets of many spacecraft, each carrying many instruments yielding nearly continuous data at high time resolution, have become one of the most effective ways to make progress in understanding the extended, ionized (plasma) atmosphere of the Earth and the Sun. For large collections of data to be effective, they must be extremely readily accessible, with simple, comprehensible overviews of what is available. ViSBARD provides a means to answer these concerns. The ViSBARD package also acts as a remote repository browser; an interface to a Virtual Observatory. Therefore, data can be pulled directly into the application, as opposed to searching for it and downloading separately.

Roberts, Aaron↗
NASA NTRS2008

Virtual Satellite

Virtual Satellite (VirtualSat) is a computer program that creates an environment that facilitates the development, verification, and validation of flight software for a single spacecraft or for multiple spacecraft flying in formation. In this environment, enhanced functionality and autonomy of navigation, guidance, and control systems of a spacecraft are provided by a virtual satellite that is, a computational model that simulates the dynamic behavior of the spacecraft. Within this environment, it is possible to execute any associated software, the development of which could benefit from knowledge of, and possible interaction (typically, exchange of data) with, the virtual satellite. Examples of associated software include programs for simulating spacecraft power and thermal- management systems. This environment is independent of the flight hardware that will eventually host the flight software, making it possible to develop the software simultaneously with, or even before, the hardware is delivered. Optionally, by use of interfaces included in VirtualSat, hardware can be used instead of simulated. The flight software, coded in the C or C++ programming language, is compilable and loadable into VirtualSat without any special modifications. Thus, VirtualSat can serve as a relatively inexpensive software test-bed for development test, integration, and post-launch maintenance of spacecraft flight software.

Hammrs, Stephan R.↗
NASA NTRS2011

Virtual Sensor Test Instrumentation

Virtual Sensor Test Instrumentation is based on the concept of smart sensor technology for testing with intelligence needed to perform sell-diagnosis of health, and to participate in a hierarchy of health determination at sensor, process, and system levels. A virtual sensor test instrumentation consists of five elements: (1) a common sensor interface, (2) microprocessor, (3) wireless interface, (4) signal conditioning and ADC/DAC (analog-to-digital conversion/ digital-to-analog conversion), and (5) onboard EEPROM (electrically erasable programmable read-only memory) for metadata storage and executable software to create powerful, scalable, reconfigurable, and reliable embedded and distributed test instruments. In order to maximize the efficient data conversion through the smart sensor node, plug-and-play functionality is required to interface with traditional sensors to enhance their identity and capabilities for data processing and communications. Virtual sensor test instrumentation can be accessible wirelessly via a Network Capable Application Processor (NCAP) or a Smart Transducer Interlace Module (STIM) that may be managed under real-time rule engines for mission-critical applications. The transducer senses the physical quantity being measured and converts it into an electrical signal. The signal is fed to an A/D converter, and is ready for use by the processor to execute functional transformation based on the sensor characteristics stored in a Transducer Electronic Data Sheet (TEDS). Virtual sensor test instrumentation is built upon an open-system architecture with standardized protocol modules/stacks to interface with industry standards and commonly used software. One major benefit for deploying the virtual sensor test instrumentation is the ability, through a plug-and-play common interface, to convert raw sensor data in either analog or digital form, to an IEEE 1451 standard-based smart sensor, which has instructions to program sensors for a wide variety of functions. The sensor data is processed in a distributed fashion across the network, providing a large pool of resources in real time to meet stringent latency requirements.

Wang, Roy↗
NASA NTRS2009

Introduction of Virtualization Technology to Multi-Process Model Checking

Model checkers find failures in software by exploring every possible execution schedule. Java PathFinder (JPF), a Java model checker, has been extended recently to cover networked applications by caching data transferred in a communication channel. A target process is executed by JPF, whereas its peer process runs on a regular virtual machine outside. However, non-deterministic target programs may produce different output data in each schedule, causing the cache to restart the peer process to handle the different set of data. Virtualization tools could help us restore previous states of peers, eliminating peer restart. This paper proposes the application of virtualization technology to networked model checking, concentrating on JPF.

Leungwattanakit, Watcharin↗