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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE↗
NASA NTRS2006

Representation of Serendipitous Scientific Data

A computer program defines and implements an innovative kind of data structure than can be used for representing information derived from serendipitous discoveries made via collection of scientific data on long exploratory spacecraft missions. Data structures capable of collecting any kind of data can easily be implemented in advance, but the task of designing a fixed and efficient data structure suitable for processing raw data into useful information and taking advantage of serendipitous scientific discovery is becoming increasingly difficult as missions go deeper into space. The present software eases the task by enabling definition of arbitrarily complex data structures that can adapt at run time as raw data are transformed into other types of information. This software runs on a variety of computers, and can be distributed in either source code or binary code form. It must be run in conjunction with any one of a number of Lisp compilers that are available commercially or as shareware. It has no specific memory requirements and depends upon the other software with which it is used. This program is implemented as a library that is called by, and becomes folded into, the other software with which it is used.

James, Mark↗
NASA NTRS1977

A regional land use survey based on remote sensing and other data: A report on a LANDSAT and computer mapping project, volume 2

The author has identified the following significant results. The project mapped land use/cover classifications from LANDSAT computer compatible tape data and combined those results with other multisource data via computer mapping/compositing techniques to analyze various land use planning/natural resource management problems. Data were analyzed on 1:24,000 scale maps at 1.1 acre resolution. LANDSAT analysis software and linkages with other computer mapping software were developed. Significant results were also achieved in training, communication, and identification of needs for developing the LANDSAT/computer mapping technologies into operational tools for use by decision makers.

Nez, G.↗
NASA NTRS1999

Supersonic Aftbody Closure Wind-Tunnel Testing, Data Analysis, and Computational Results

This paper reports on the model, test, and results from the Langley Supersonic Aftbody Closure wind tunnel test. This project is an experimental evaluation of the 1.5% Technology Concept Aircraft (TCA) aftbody closure model (Model 23) in the Langley Unitary Plan Wind Tunnel. The baseline TCA design is the result of a multidisciplinary, multipoint optimization process and was developed using linear design and analysis methods, supplemented with Euler and Navier-Stokes numerical methods. After a thorough design review, it was decided to use an upswept blade attached to the forebody as the mounting system. Structural concerns dictated that a wingtip support system would not be feasible. Only the aftbody part of the model is metric. The metric break was chosen to be at the fuselage station where prior aft-sting supported models had been truncated. Model 23 is thus a modified version of Model 20. The wing strongback, flap parts, and nacelles from Model 20 were used, whereas new aftbodies, a common forebody, and some new tails were fabricated. In summary, significant differences in longitudinal and direction stability and control characteristics between the ABF and ABB aftbody geometries were measured. Correcting the experimental data obtained for the TCA configuration with the flared aftbody to the representative of the baseline TCA closed aftbody will result in a significant reduction in longitudinal stability, a moderate reduction in stabilizer effectiveness and directional stability, and a moderate to significant reduction in rudder effectiveness. These reductions in the stability and control effectiveness levels of the baseline TCA closed aftbody are attributed to the reduction in carry-over area.

Allen, Jerry↗
NASA NTRS1999

A Comparison of Three Navier-Stokes Solvers for Exhaust Nozzle Flowfields

A comparison of the NPARC, PAB, and WIND (previously known as NASTD) Navier-Stokes solvers is made for two flow cases with turbulent mixing as the dominant flow characteristic, a two-dimensional ejector nozzle and a Mach 1.5 elliptic jet. The objective of the work is to determine if comparable predictions of nozzle flows can be obtained from different Navier-Stokes codes employed in a multiple site research program. A single computational grid was constructed for each of the two flows and used for all of the Navier-Stokes solvers. In addition, similar k-e based turbulence models were employed in each code, and boundary conditions were specified as similarly as possible across the codes. Comparisons of mass flow rates, velocity profiles, and turbulence model quantities are made between the computations and experimental data. The computational cost of obtaining converged solutions with each of the codes is also documented. Results indicate that all of the codes provided similar predictions for the two nozzle flows. Agreement of the Navier-Stokes calculations with experimental data was good for the ejector nozzle. However, for the Mach 1.5 elliptic jet, the calculations were unable to accurately capture the development of the three dimensional elliptic mixing layer.

Georgiadis, Nicholas J.↗
DOE OSTI2024

Hydra: Computer Vision for Online Data Quality Monitoring

Hydra is a system utilizing computer vision for near real-time data quality monitoring. Currently operational across all of Jefferson Lab’s experimental halls, it reduces the workload of shift takers by autonomously monitoring diagnostic plots during experiments. Hydra uses "off-the-shelf" supervised learning technologies and is supported by a comprehensive MySQL database. To simplify access, web apps have been developed to facilitate both labeling and monitoring of Hydra’s inferences. Hydra can connect with the alarm system and incorporates complete historical tracking, enabling it to identify issues that shift takers could miss. When issues are detected, a natural first question is: "Why does Hydra think there is a problem?" To answer, Hydra employs Gradient-weighted Class Activation Maps (GradCAM) to identify regions of the image that are important for the specific classification. This interpretive layer enhances transparency and trustworthiness, which is essential for integration with experiment workflows and operation. The Hydra system, results, and sociological considerations for deployment will be discussed.

Jeske, Torri↗
NASA NTRS1983

Structural-Vibration-Response Data Analysis

Computer program developed as structural-vibration-response data analysis tool for use in dynamic testing of Space Shuttle. Program provides fast and efficient time-domain least-squares curve-fitting procedure for reducing transient response data to obtain structural model frequencies and dampings from free-decay records. Procedure simultaneously identifies frequencies, damping values, and participation factors for noisy multiple-response records.

Smith, W. R.↗
NASA NTRS2006

Processing EOS MLS Level-2 Data

A computer program performs level-2 processing of thermal-microwave-radiance data from observations of the limb of the Earth by the Earth Observing System (EOS) Microwave Limb Sounder (MLS). The purpose of the processing is to estimate the composition and temperature of the atmosphere versus altitude from .8 to .90 km. "Level-2" as used here is a specialists f term signifying both vertical profiles of geophysical parameters along the measurement track of the instrument and processing performed by this or other software to generate such profiles. Designed to be flexible, the program is controlled via a configuration file that defines all aspects of processing, including contents of state and measurement vectors, configurations of forward models, measurement and calibration data to be read, and the manner of inverting the models to obtain the desired estimates. The program can operate in a parallel form in which one instance of the program acts a master, coordinating the work of multiple slave instances on a cluster of computers, each slave operating on a portion of the data. Optionally, the configuration file can be made to instruct the software to produce files of simulated radiances based on state vectors formed from sets of geophysical data-product files taken as input.

Snyder, W. Van↗
NASA NTRS1986

STEP and STEPSPL: Computer programs for aerodynamic model structure determination and parameter estimation

The successful parametric modeling of the aerodynamics for an airplane operating at high angles of attack or sideslip is performed in two phases. First the aerodynamic model structure must be determined and second the associated aerodynamic parameters (stability and control derivatives) must be estimated for that model. The purpose of this paper is to document two versions of a stepwise regression computer program which were developed for the determination of airplane aerodynamic model structure and to provide two examples of their use on computer generated data. References are provided for the application of the programs to real flight data. The two computer programs that are the subject of this report, STEP and STEPSPL, are written in FORTRAN IV (ANSI l966) compatible with a CDC FTN4 compiler. Both programs are adaptations of a standard forward stepwise regression algorithm. The purpose of the adaptation is to facilitate the selection of a adequate mathematical model of the aerodynamic force and moment coefficients of an airplane from flight test data. The major difference between STEP and STEPSPL is in the basis for the model. The basis for the model in STEP is the standard polynomial Taylor's series expansion of the aerodynamic function about some steady-state trim condition. Program STEPSPL utilizes a set of spline basis functions.

Batterson, J. G.↗
DOE OSTI2020

Method and apparatus for maintaining data coherence in a non-uniform compute device

A data processing apparatus includes one or more host processors with first processing units, one or more caches with second processing unit, a non-cache memory having a third processing unit and a reorder buffer operable to maintain data order during execution of a program of instructions. An instruction scheduler routes instructions to the processing units. Data coherence is maintained by control logic that blocks access to data locations in use by a selected processing unit other than the selected processing unit until data associated with the data locations are released from the reorder buffer. Data stored in the cache is written to the memory if it is already in a modified state, otherwise the state is set to the modified state. A memory controller may be used to restrict access to memory locations to be operated on.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

OpenSHMEM and Related Technologies. Big Compute and Big Data Convergence

This book constitutes the proceedings of the 4th OpenSHMEM Workshop, held in Annapolis, MD, USA, in August 2017.The 11 full papers presented in this book were carefully reviewed and selected from 14 submissions. The papers discuss a variety of ideas for extending the OpenSHMEM specification and making it efficient for current and next generation systems. This includes new research for communication contexts in OpenSHMEM, different optimizations for OpenSHMEM on shared memory machines, exploring the implementation of OpenSHMEM and its memory model on Intel’s KNL architecture, and implementing new applications and benchmarks with OpenSHMEM.

Gorentla Venkata, Manjunath↗
DOE OSTI2020

A simple and fast algorithm for estimating the capacity credit of solar and storage

Energy storage is a leading option to enhance the resource adequacy contribution of solar energy. Detailed analysis of the capacity credit of solar energy and energy storage is limited in part due to the data intensive and computationally complex nature of probabilistic resource adequacy assessments. This paper presents a simple algorithm for calculating the capacity credit of energy-limited resources that, due to the low computational and data needs, is well suited to exploratory analysis. Validation against benchmarks based on probabilistic techniques shows that it can yield similar insights. The method is used to evaluate the impact of different solar and storage configurations, particularly with respect to the strategy for coupling storage and solar photovoltaic systems. Furthermore, application of the method to a case study of utilities in Florida, where solar is rapidly growing and demand peaks in the winter and summer, demonstrates that it can improve on rules of thumb used in practice by some utilities. If storage is required to charge only from solar, periods of high demand driven by cold weather events accompanied by lower solar production can result in a capacity credit of solar and storage that is less than the capacity credit of storage alone.

14 SOLAR ENERGY↗
DOE OSTI2026

Data mining and computational screening of Rashba-Dresselhaus splitting and optoelectronic properties in two-dimensional perovskite materials

Recent developments highlighting the promise of two-dimensional perovskites have vastly increased the compositional search space in the perovskite family. This presents a great opportunity for the realization of highly performant devices and practical challenges associated with the identification of candidate materials. High-fidelity computational screening offers great value in this regard. In this study, we carry out a multiscale computational workflow, generating a dataset of two-dimensional perovskites in the Dion-Jacobson and Ruddlesden-Popper phases. Our dataset comprises ten B-site cations, four halogens, and over 20 organic cations across over 2000 materials. We compute electronic properties, thermoelectric performance, and numerous geometric characteristics. Furthermore, we introduce a framework for the high-throughput computation of Rashba-Dresselhaus splitting. Finally, we use this dataset to train machine learning models for the accurate prediction of band gaps, candidate Rashba-Dresselhaus materials, and partial charges. The work presented herein can aid future investigations of two-dimensional perovskites with targeted applications in mind.

14 SOLAR ENERGY↗