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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

A Comparison of Correlation-Consistent and Pople-Type Basis Sets

Correlation-consistent basis sets are compared with Pople-type basis sets for the calculation of atomization energies using the G2(B3LYP/MP2/CC) approach. Without a higher-level correction, the smallest errors are found for the augmented- correlation-consistent polarized valence triple zeta plus tight d basis sets. However, after inclusion of a higher-level correction, the combination of the 6-311G** basis set for the high-level correlation treatment and 6-311+G(3df,2p) for the MP2 step yields the best results. At the spin-unrestricted CCSD(T) level and for the basis set considered in this work, the G2(B3LYP/MP2/CC) approach works better than the PCIX approach for the atomization energies of the 55 G2 molecules.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1999

TiCl, TiH and TiH+ Bond Energies, a Test of a Correlation Consistent Ti Basis Set

Correlation consistent basis sets are developed for Ti atom. The polarization functions are optimized for the average of the 3F and 5F states. One series of correlation consistent basis sets is for 3d and 4s correlation, while the second series includes 3s and 3p correlation as well as 3d and 4s correlation. These basis sets are tested using the Ti 3F-5F separation and the dissociation energies of TiCl X4Phi, TiH X4Phi, and TiH(+) X3Phi. The CCSD(T) complete basis set limit values are determined by extrapolation. The Douglas Kroll approach is used to compute the scalar relativistic effect. Spin-orbit effects are taken from experiment and/or computed at the CASSCF level. The Ti 3F-5F separation is in excellent agreement with experiment, while the TiCl, TiH, and TiH(+) bond energies are in good agreement with experiment. Extrapolation with the valence basis set is consistent with other atoms, while including 3s and 3p correlation appears to make extrapolation.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2005

Variability and Extremes of Precipitation in the Global Climate as Determined by the 25-Year GEWEX/GPCP Data Set

The Global Precipitation Climatology Project (GPCP) 25-year precipitation data set is used to evaluate the variability and extremes on global and regional scales. The variability of precipitation year-to-year is evaluated in relation to the overall lack of a significant global trend and to climate events such as ENSO and volcanic eruptions. The validity of conclusions and limitations of the data set are checked by comparison with independent data sets (e.g., TRMM). The GPCP data set necessarily has a heterogeneous time series of input data sources, so part of the assessment described above is to test the initial results for potential influence by major data boundaries in the record. Regional trends, or inter-decadal changes, are also analyzed to determine validity and correlation with other long-term data sets related to the hydrological cycle (e.g., clouds and ocean surface fluxes). Statistics of extremes (both wet and dry) are analyzed at the monthly time scale for the 25 years. A preliminary result of increasing frequency of extreme monthly values will be a focus to determine validity. Daily values for an eight-year are also examined for variation in extremes and compared to the longer monthly-based study.

Adler, R. F.↗
NASA NTRS2004

Means, Variability and Trends of Precipitation in the Global Climate as Determined by the 25-year GEWEWGPCP Data Set

The Global Precipitation Climatology Project (GPCP) 25-year precipitation data set is used as a basis to evaluate the mean state, variability and trends (or inter-decadal changes) of global and regional scales of precipitation. The uncertainties of these characteristics of the data set are evaluated by examination of other, parallel data sets and examination of shorter periods with higher quality data (e.g., TRMM). The global and regional means are assessed for uncertainty by comparing with other satellite and gauge data sets, both globally and regionally. The GPCP global mean of 2.6 mdday is divided into values of ocean and land and major latitude bands (Tropics, mid-latitudes, etc.). Seasonal variations globally and by region are shown and uncertainties estimated. The variability of precipitation year-to-year is shown to be related to ENS0 variations and volcanoes and is evaluated in relation to the overall lack of a significant global trend. The GPCP data set necessarily has a heterogeneous time series of input data sources, so part of the assessment described above is to test the initial results for potential influence by major data boundaries in the record.

Adler, R. F.↗
NASA NTRS2006

Airborne Turbulence Detection System Certification Tool Set

A methodology and a corresponding set of simulation tools for testing and evaluating turbulence detection sensors has been presented. The tool set is available to industry and the FAA for certification of radar based airborne turbulence detection systems. The tool set consists of simulated data sets representing convectively induced turbulence, an airborne radar simulation system, hazard tables to convert the radar observable to an aircraft load, documentation, a hazard metric "truth" algorithm, and criteria for scoring the predictions. Analysis indicates that flight test data supports spatial buffers for scoring detections. Also, flight data and demonstrations with the tool set suggest the need for a magnitude buffer.

Hamilton, David W.↗
NASA NTRS2005

Impact of CAMEX-4 Data Sets for Hurricane Forecasts using a Global Model

This study explores the impact on hurricane data assimilation and forecasts from the use of dropsondes and remote-sensed moisture profiles from the airborne Lidar Atmospheric Sensing Experiment (LASE) system. We show that the use of these additional data sets, above those from the conventional world weather watch, has a positive impact on hurricane predictions. The forecast tracks and intensity from the experiments show a marked improvement compared to the control experiment where such data sets were excluded. A study of the moisture budget in these hurricanes showed enhanced evaporation and precipitation over the storm area. This resulted in these data sets making a large impact on the estimate of mass convergence and moisture fluxes, which were much smaller in the control runs. Overall this study points to the importance of high vertical resolution humidity data sets for improved model results. We note that the forecast impact from the moisture profiling data sets for some of the storms is even larger than the impact from the use of dropwindsonde based winds.

Kamineni, Rupa↗
NASA NTRS2011

NASA's Global Change Master Directory: Discover and Access Earth Science Data Sets, Related Data Services, and Climate Diagnostics

NASA's Global Change Master Directory provides the scientific community with the ability to discover, access, and use Earth science data, data-related services, and climate diagnostics worldwide. The GCMD offers descriptions of Earth science data sets using the Directory Interchange Format (DIF) metadata standard; Earth science related data services are described using the Service Entry Resource Format (SERF); and climate visualizations are described using the Climate Diagnostic (CD) standard. The DIF, SERF and CD standards each capture data attributes used to determine whether a data set, service, or climate visualization is relevant to a user's needs. Metadata fields include: title, summary, science keywords, service keywords, data center, data set citation, personnel, instrument, platform, quality, related URL, temporal and spatial coverage, data resolution and distribution information. In addition, nine valuable sets of controlled vocabularies have been developed to assist users in normalizing the search for data descriptions. An update to the GCMD's search functionality is planned to further capitalize on the controlled vocabularies during database queries. By implementing a dynamic keyword "tree", users will have the ability to search for data sets by combining keywords in new ways. This will allow users to conduct more relevant and efficient database searches to support the free exchange and re-use of Earth science data. http://gcmd.nasa.gov/

Aleman, Alicia↗
NASA NTRS2012

Calculation of Coupled Vibroacoustics Response Estimates from a Library of Available Uncoupled Transfer Function Sets

The design and theoretical basis of a new database tool that quickly generates vibroacoustic response estimates using a library of transfer functions (TFs) is discussed. During the early stages of a launch vehicle development program, these response estimates can be used to provide vibration environment specification to hardware vendors. The tool accesses TFs from a database, combines the TFs, and multiplies these by input excitations to estimate vibration responses. The database is populated with two sets of uncoupled TFs; the first set representing vibration response of a bare panel, designated as H(sup s), and the second set representing the response of the free-free component equipment by itself, designated as H(sup c). For a particular configuration undergoing analysis, the appropriate H(sup s) and H(sup c) are selected and coupled to generate an integrated TF, designated as H(sup s +c). This integrated TF is then used with the appropriate input excitations to estimate vibration responses. This simple yet powerful tool enables a user to estimate vibration responses without directly using finite element models, so long as suitable H(sup s) and H(sup c) sets are defined in the database libraries. The paper discusses the preparation of the database tool and provides the assumptions and methodologies necessary to combine H(sup s) and H(sup c) sets into an integrated H(sup s + c). An experimental validation of the approach is also presented.

Smith, Andrew↗
NASA NTRS2017

MiniWall Tool for Analyzing CFD and Wind Tunnel Large Data Sets

It is challenging to review and assimilate large data sets created by Computational Fluid Dynamics (CFD) simulations and wind tunnel tests. Over the past 10 years, NASA Ames Research Center has developed and refined a software tool dubbed the "MiniWall" to increase productivity in reviewing and understanding large CFD‐generated data sets. Under the recent NASA ERA project, the application of the tool expanded to enable rapid comparison of experimental and computational data. The MiniWall software is browser based so that it runs on any computer or device that can display a web page. It can also be used remotely and securely by using web server software such as the Apache HTTP Server. The MiniWall software has recently been rewritten and enhanced to make it even easier for analysts to review large data sets and extract knowledge and understanding from these data sets. This paper describes the MiniWall software and demonstrates how the different features are used to review and assimilate large data sets.

Data Analysis↗
NASA NTRS2017

MiniWall Tool for Analyzing CFD and Wind Tunnel Large Data Sets

It is challenging to review and assimilate large data sets created by Computational Fluid Dynamics (CFD) simulations and wind tunnel tests. Over the past 10 years, NASA Ames Research Center has developed and refined a software tool dubbed the MiniWall to increase productivity in reviewing and understanding large CFD-generated data sets. Under the recent NASA ERA project, the application of the tool expanded to enable rapid comparison of experimental and computational data. The MiniWall software is browser based so that it runs on any computer or device that can display a web page. It can also be used remotely and securely by using web server software such as the Apache HTTP server. The MiniWall software has recently been rewritten and enhanced to make it even easier for analysts to review large data sets and extract knowledge and understanding from these data sets. This paper describes the MiniWall software and demonstrates how the different features are used to review and assimilate large data sets.

Computational Fluid Dyanmics↗
NASA NTRS2020

The NANOGrav 11 yr data set: Limits on Gravitational Wave Memory

The mergers of supermassive black hole binaries (SMBHBs) promise to be incredible sources of gravitational waves (GWs).While the oscillatory part of the merger gravitational waveform will be outside the frequency sensitivity range of pulsar timing arrays, the nonoscillatory GW memory effect is detectable. Further, any burst of GWs will produce GW memory, making memory a useful probe of unmodeled exotic sources and new physics. We searched the North American Nanohertz Observatory for Gravitational Waves (NANOGrav) 11 yr data set for GW memory. This data set is sensitive to very low-frequency GWs of ∼3 to 400 nHz (periods of ∼11 yr–1 month). Finding no evidence for GWs, we placed limits on the strain amplitude of GW memory events during the observation period. We then used the strain upper limits to place limits on the rate of GW memory causing events. At a strain of 2.5 × 10−14, corresponding to the median upper limit as a function of source sky position, we set a limit on the rate of GW memory events at <0.4 yr−1. That strain corresponds to an SMBHB merger with reduced mass of ηM ~2 × 1010Mmoonand inclination of ι = π/3 at a distance of 1 Gpc. As a test of our analysis, we analyzed the NANOGrav 9 yr data set as well. This analysis found an anomolous signal, which does not appear in the 11 yr data set. This signal is not a GW, and its origin remains unknown.

K Aggarwal↗
DOE OSTI2021

Machine Learning Tools Set for Natural Gas Fuel Cell System Design

This study is focusing on leveraging the system design tools set for the next-generation solid oxide fuel cell (SOFC) based natural gas fuel cell (NGFC) system. Conventionally, system design and optimization of NGFC systems rely heavily on traditional reduced order model (ROM) techniques and designers’ experience level. For overcoming the technical barriers of system design, multiple multi-physics models and machine learning (ML) tools have been utilized to automate the conceptual design process and enhance the reliability of solutions for the NGFC system. The proposed tools set includes a physics-informed ML tool for automated ROM construction that leverages advances in deep neural networks to significantly reduce ROM prediction error for the NGFC power island compared to traditional approaches. The constructed physics-informed ML ROM can be used in system design, and optimization tools set Institute for the Design of Advanced Energy Systems (IDAES) Process Systems Engineering (PSE) framework. The tools set also provides a user-friendly graphic user interface built within Jupyter Notebooks, and the complete tools set is open-source public available.

Wang, Dewei↗
DOE OSTI2022

Minimum feature size control in level set topology optimization via density fields

A level set topology optimization approach that uses an auxiliary density field to nucleate holes during the optimization process and achieves minimum feature size control in optimized designs is explored. The level set field determines the solid-void interface and the density field describes the distribution of a fictitious porous material using the solid isotropic material with penalization. These fields are governed by two sets of independent optimization variables which are initially coupled using a penalty for hole nucleation. The strength of the density field penalization and projection is gradually increased during the optimization process to promote a 0-1 density distribution. In addition, a second penalty regulates the evolution of the density field in the void phase. The treatment of the density field combined with the second penalty mitigate the appearance of small design features. The minimum feature size of optimized designs is controlled by the radius of the linear filter applied to the density optimization variables. The structural response is predicted by the extended finite element method, the sensitivities by the adjoint method, and the optimization variables are updated by a gradient-based optimization algorithm. Numerical examples investigate the robustness of this approach with respect to algorithmic parameters and mesh refinement. The results show the applicability of the combined density level set topology optimization approach for both optimal hole nucleation and for minimum feature size control in 2D and 3D. This comes, however, at the cost of a more complex problem formulation and additional computational cost due to an increased number of optimization variables.

42 ENGINEERING↗
DOE OSTI2024

Level-set topology optimization with PDE generated conformal meshes

This paper presents a level-set topology optimization approach that uses conformal meshes for the analysis of the displacement field. The structure’s boundary is represented by the iso-contour of a level-set field discretized on a fixed background design mesh. The conformal mesh is updated for each design iteration via a PDE based mesh morphing process that identifies the set of facets in the background mesh that are homeomorphic to the boundary and relaxes the homeomorphic mesh to conform to the structure’s boundary and ensure high element quality. The conformal mesh allows for a more accurate computation of the response versus density and some level-set based methods which interpolate material properties using the volume fraction. Numerical examples illustrate the proposed approach by optimizing linear-elastic two- and three-dimensional structures, wherein insight into the performance of the mesh morphing process is provided. The examples also highlight the scalability of the approach.

42 ENGINEERING↗
DOE OSTI2023

A Level Set Model for Structured Mesh Representation of Fibrous Preforms used in Composites Manufacturing

Here, a model for implicit representation of fibrous and woven preforms used for composites manufacturing is described. The method is based on a level set function defined on a structured mesh to implicitly capture the complex fiber and weave geometries. Since most software packages used to model woven preforms are based on unstructured mesh, a numerical model for transforming a discretized surface to a structured mesh representation and vice-a-versa is presented. Specific emphasis is on scalable computation of a level set function for large and complex 3D woven structures from a triangulated surface of the smallest unit (yarn). The model is applied to capture a periodic 3D layered 5-harness satin (5HS) weave geometry on a structured mesh. Geometric transformations needed to efficiently compute the level set function for the 3D structure on a high resolution mesh are described. Effects of mesh resolution on the geometric features such as number of resolved fibers, effective fiber size, and the surface area to volume ratio of the iso-surface are analyzed. Using the distance property of the level set function, an approach to evaluate the structure function resulting from transient evolving topology representing densification due to matrix phase depositions is also presented. The approach captures transition of the geometric characteristic from fiber governed at early stages of densification to yarn governed at the terminal stage.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reproducibility of calculations on Li species with correlation-consistent basis sets

Here we have found that two different basis set series, both labeled cc-pVxZ, are widely available and widely used for calculation on Li compounds such that calculations that should be the same are different, causing a reproducibility problem. Here we study the magnitude of the disagreement of these nominally-the-same basis sets for wave function and density functional calculations of Li clusters. We find deviations among the basis sets of as large as 22 millihartrees. In most cases one obtains lower energies with the noncanonical choices. Therefore, it is important to specify which version of the basis set is used for calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals

Efficient and high-capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional theory is well-poised to become a very useful tool for enabling high-throughput screening of potential materials. In this work, we have identified density functional approximations that provide good performance for hydrogen binding applications following a two-pronged approach. First, we have compiled a data set (H2Bind275) that comprehensively represents the hydrogen binding problem capturing the chemical and mechanistic diversity in the binding sites encountered in hydrogen storage materials. We have also computed reference interaction energies for this data set using coupled-cluster theory. Second, we have assessed the performance of 55 density functional approximations for predicting H 2 interaction energies and have identified two hybrid density functionals (ωB97X-V and ωB97M-V), two double hybrid density functionals (DSD-PBEPBE-D3(BJ) and PBE0-DH), and one semilocal density functional (B97M-V) as the best performing ones. We have recommended the addition of empirical dispersion corrections to systematically underbinding density functionals such as revPBE, BLYP, and B3LYP for improvements in performance at negligible additional cost. We have also recommended the usage of the def2-TZVPP basis set as it represents a good compromise between accuracy and cost, limiting the finite basis set errors to less than 1 kJ/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

We have used diffusion Monte Carlo (DMC) to perform calculations on the L7 benchmark set. DMC is a stochastic numerical integration scheme in real-space and part of a larger set of quantum Monte Carlo methods. The L7 set was designed to test the ability of electronic structure methods to include dispersive interactions. While the agreement between DMC and quantum-chemical state-of-the-art methods is excellent for some of the structures, there are significant differences in others. In contrast to wavefunction-based quantum chemical methods, DMC is a first-principle many-body method with the many-body wavefunction evolving in real space. It includes explicitly all electron–electron interactions and is relatively insensitive to the size of the basis set.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗