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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

WinPSSP : a revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest

The direct-space methods software Powder Structure Solution Program ( PSSP ) [Pagola & Stephens (2010). J. Appl. Cryst. 43 , 370–376] has been migrated to the Windows OS and the code has been optimized for fast runs. WinPSSP is a user-friendly graphical user interface that allows the input of preliminary crystal structure information, integrated intensities of the reflections and FWHM, the definition of structural parameters and a simulated annealing schedule, and the visualization of the calculated and experimental diffraction data overlaid for each individual solution. The solutions are reported as filename.cif files, which can be used to analyze packing motifs and chemical bonding, and to input the atomic coordinates into the Rietveld analysis software GSAS. WinPSSP performance in straightforward crystal structure determinations has been evaluated using 18 molecular solids with 6–20 degrees of freedom. The free-distribution program as well as multimedia tutorials can be accessed at http://users.uoi.gr/nkourkou/winpssp/.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2014

Aerodynamic Effects of High Turbulence Intensity on a Variable-Speed Power-Turbine Blade With Large Incidence and Reynolds Number Variations

The effects of high inlet turbulence intensity on the aerodynamic performance of a variable speed power turbine blade are examined over large incidence and Reynolds number ranges. These results are compared to previous measurements made in a low turbulence environment. Both high and low turbulence studies were conducted in the NASA Glenn Research Center Transonic Turbine Blade Cascade Facility. The purpose of the low inlet turbulence study was to examine the transitional flow effects that are anticipated at cruise Reynolds numbers. The current study extends this to LPT-relevant turbulence levels while perhaps sacrificing transitional flow effects. Assessing the effects of turbulence at these large incidence and Reynolds number variations complements the existing database. Downstream total pressure and exit angle data were acquired for 10 incidence angles ranging from +15.8deg to −51.0deg. For each incidence angle, data were obtained at five flow conditions with the exit Reynolds number ranging from 2.12×10(exp 5) to 2.12×10(exp 6) and at a design exit Mach number of 0.72. In order to achieve the lowest Reynolds number, the exit Mach number was reduced to 0.35 due to facility constraints. The inlet turbulence intensity, Tu, was measured using a single-wire hotwire located 0.415 axial-chord upstream of the blade row. The inlet turbulence levels ranged from 8 to 15 percent for the current study. Tu measurements were also made farther upstream so that turbulence decay rates could be calculated as needed for computational inlet boundary conditions. Downstream flow field measurements were obtained using a pneumatic five-hole pitch/yaw probe located in a survey plane 7 percent axial chord aft of the blade trailing edge and covering three blade passages. Blade and endwall static pressures were acquired for each flow condition as well. The blade loading data show that the suction surface separation that was evident at many of the low Tu conditions has been eliminated. At the extreme positive and negative incidence angles, the data show substantial differences in the exit flow field. These differences are attributable to both the higher inlet Tu directly and to the thinner inlet endwall boundary layer that the turbulence grid imposes.

Flegel, Ashlie B.↗
NASA NTRS2014

Aerodynamic Effects of High Turbulence Intensity on a Variable-Speed Power-Turbine Blade with Large Incidence and Reynolds Number Variations

The effects of high inlet turbulence intensity on the aerodynamic performance of a variable speed power turbine blade are examined over large incidence and Reynolds number ranges. These results are compared to previous measurements made in a low turbulence environment. Both high and low turbulence studies were conducted in the NASA Glenn Research Center Transonic Turbine Blade Cascade Facility. The purpose of the low inlet turbulence study was to examine the transitional flow effects that are anticipated at cruise Reynolds numbers. The current study extends this to LPT-relevant turbulence levels while perhaps sacrificing transitional flow effects. Assessing the effects of turbulence at these large incidence and Reynolds number variations complements the existing database. Downstream total pressure and exit angle data were acquired for 10 incidence angles ranging from +15.8deg to −51.0deg. For each incidence angle, data were obtained at five flow conditions with the exit Reynolds number ranging from 2.12×10(exp 5) to 2.12×10(exp 6) and at a design exit Mach number of 0.72. In order to achieve the lowest Reynolds number, the exit Mach number was reduced to 0.35 due to facility constraints. The inlet turbulence intensity, Tu, was measured using a single-wire hotwire located 0.415 axial-chord upstream of the blade row. The inlet turbulence levels ranged from 8 to 15 percent for the current study. Tu measurements were also made farther upstream so that turbulence decay rates could be calculated as needed for computational inlet boundary conditions. Downstream flow field measurements were obtained using a pneumatic five-hole pitch/yaw probe located in a survey plane 7 percent axial chord aft of the blade trailing edge and covering three blade passages. Blade and endwall static pressures were acquired for each flow condition as well. The blade loading data show that the suction surface separation that was evident at many of the low Tu conditions has been eliminated. At the extreme positive and negative incidence angles, the data show substantial differences in the exit flow field. These differences are attributable to both the higher inlet Tu directly and to the thinner inlet endwall boundary layer that the turbulence grid imposes.

Flegel, Ashlie B.↗
NASA NTRS1995

Automation based on knowledge modeling theory and its applications in engine diagnostic systems using Space Shuttle Main Engine vibrational data

Humans can perform many complicated tasks without explicit rules. This inherent and advantageous capability becomes a hurdle when a task is to be automated. Modern computers and numerical calculations require explicit rules and discrete numerical values. In order to bridge the gap between human knowledge and automating tools, a knowledge model is proposed. Knowledge modeling techniques are discussed and utilized to automate a labor and time intensive task of detecting anomalous bearing wear patterns in the Space Shuttle Main Engine (SSME) High Pressure Oxygen Turbopump (HPOTP).

Kim, Jonnathan H.↗
DOE OSTI2019

CMed: Crowd Analytics for Medical Imaging Data

In this work, we present a visual analytics framework, CMed, for exploring medical image data annotations acquired from crowdsourcing. CMed can be used to visualize, classify, and filter crowdsourced clinical data based on a number of different metrics such as detection rate, logged events, and clustering of the annotations. CMed provides several interactive linked visualization components to analyze the crowd annotation results for a particular video and the associated workers. Additionally, all results of an individual worker can be inspected using multiple linked views in our CMed framework. We allow a crowdsourcing application analyst to observe patterns and gather insights into the crowdsourced medical data, helping him/her design future crowdsourcing applications for optimal output from the workers. We demonstrate the efficacy of our framework with two medical crowdsourcing studies: polyp detection in virtual colonoscopy videos and lung nodule detection in CT thin-slab maximum intensity projection videos. We also provide experts' feedback to show the effectiveness of our framework. Lastly, we share the lessons we learned from our framework with suggestions for integrating our framework into a clinical workflow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Robust Machine Learning Inference from X-ray Absorption Near Edge Spectra through Featurization

X-ray absorption spectroscopy (XAS) is a commonly employed technique for characterizing functional materials. In particular, X-ray absorption near edge spectra (XANES) encode local coordination and electronic information, and machine learning approaches to extract this information are of significant interest. To date, most ML approaches for XANES have primarily focused on using the raw spectral intensities as input, overlooking the potential benefits of incorporating spectral transformations and dimensionality reduction techniques into ML predictions. Here, in this work, we focused on systematically comparing the impact of different featurization methods on the performance of ML models for XAS analysis. We evaluated the classification and regression capabilities of these models on computed data sets and validated their performance on previously unseen experimental data sets. Our analysis revealed an intriguing discovery: the cumulative distribution function feature achieves both high prediction accuracy and exceptional transferability. This remarkably robust performance can be attributed to its tolerance to horizontal shifts in the spectra, which is crucial when validating models using experimental data. While this work exclusively focuses on XANES analysis, we anticipate that the methodology presented here will hold promise as a versatile asset to the broader spectroscopy community.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mn IV -Oxo complex of a bis(benzimidazolyl)-containing N5 ligand reveals different reactivity trends for Mn IV -oxo than Fe IV -oxo species

Using the pentadentate ligand (N-bis(1-methyl-2-benzimidazolyl)methyl-N-(bis-2-pyridylmethyl)amine, 2pyN2B), presenting two pyridyl and two (N-methyl)benzimidazolyl donor moieties in addition to a central tertiary amine, new Mn II and Mn IV -oxo complexes were generated and characterized. The [Mn IV (O)(2pyN2B)] 2+ complex showed spectroscopic signatures (i.e., electronic absorption band maxima and intensities, EPR signals, and Mn K-edge X-ray absorption edge and near-edge data) similar to those observed for other MnIV-oxo complexes with neutral, pentadentate N 5 supporting ligands. The near-IR electronic absorption band maximum of [Mn IV (O)(2pyN2B)] 2+ , as well as DFT-computed metric parameters, are consistent with the equatorial (N-methyl)benzimidazolyl ligands being stronger donors to the MnIV center than the pyridyl and quinolinyl ligands found in analogous MnIV-oxo complexes. The hydrogen- and oxygen-atom transfer reactivities of [Mn IV (O)(2pyN2B)] 2+ were assessed through reactions with hydrocarbons and thioanisole, respectively. When compared with related Mn IV -oxo adducts, [Mn IV (O)(2pyN2B)] 2+ showed muted reactivity in hydrogen-atom transfer reactions with hydrocarbons. This result stands in contrast to observations for the analogous Fe IV -oxo complexes, where [Fe IV (O)(2pyN2B)] 2+ was found to be one of the more reactive members of its class.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Constraint methods that accelerate free-energy simulations of biomolecules

Atomistic molecular dynamics simulations of biomolecules are critical for generating narratives about biological mechanisms. The power of atomistic simulations is that these are physics-based methods that satisfy Boltzmann’s law, so they can be used to compute populations, dynamics, and mechanisms. But physical simulations are computationally intensive and do not scale well to the sizes of many important biomolecules. One way to speed up physical simulations is by coarse-graining the potential function. Another way is to harness structural knowledge, often by imposing spring-like restraints. But harnessing external knowledge in physical simulations is problematic because knowledge, data, or hunches have errors, noise, and combinatoric uncertainties. Here, we review recent principled methods for imposing restraints to speed up physics-based molecular simulations that promise to scale to larger biomolecules and motions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

IMG/M: integrated genome and metagenome comparative data analysis system

The Integrated Microbial Genomes with Microbiome Samples (IMG/M: https://img.jgi.doe.gov/m/) system contains annotated DNA and RNA sequence data of (i) archaeal, bacterial, eukaryotic and viral genomes from cultured organisms, (ii) single cell genomes (SCG) and genomes from metagenomes (GFM) from uncultured archaea, bacteria and viruses and (iii) metagenomes from environmental, host associated and engineered microbiome samples. Sequence data are generated by DOE's Joint Genome Institute (JGI), submitted by individual scientists, or collected from public sequence data archives. Structural and functional annotation is carried out by JGI's genome and metagenome annotation pipelines. A variety of analytical and visualization tools provide support for examining and comparing IMG/M's datasets. IMG/M allows open access interactive analysis of publicly available datasets, while manual curation, submission and access to private datasets and computationally intensive workspace-based analysis require login/password access to its expert review(ER) companion system (IMG/M ER: https://img.jgi.doe.gov/ mer/). Since the last report published in the 2014 NAR Database Issue, IMG/M's dataset content has tripled in terms of number of datasets and overall protein coding genes, while its analysis tools have been extended to cope with the rapid growth in the number and size of datasets handled by the system.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

SU-D-18A-02: Towards Real-Time On-Board Volumetric Image Reconstruction for Intrafraction Target Verification in Radiation Therapy

Purpose: To expedite on-board volumetric image reconstruction from limited-angle kV—MV projections for intrafraction verification. Methods: A limited-angle intrafraction verification (LIVE) system has recently been developed for real-time volumetric verification of moving targets, using limited-angle kV—MV projections. Currently, it is challenged by the intensive computational load of the prior-knowledge-based reconstruction method. To accelerate LIVE, we restructure the software pipeline to make it adaptable to model and algorithm parameter changes, while enabling efficient utilization of rapidly advancing, modern computer architectures. In particular, an innovative two-level parallelization scheme has been designed: At the macroscopic level, data and operations are adaptively partitioned, taking into account algorithmic parameters and the processing capacity or constraints of underlying hardware. The control and data flows of the pipeline are scheduled in such a way as to maximize operation concurrency and minimize total processing time. At the microscopic level, the partitioned functions act as independent modules, operating on data partitions in parallel. Each module is pre-parallelized and optimized for multi-core processors (CPUs) and graphics processing units (GPUs). Results: We present results from a parallel prototype, where most of the controls and module parallelization are carried out via Matlab and its Parallel Computing Toolbox. The reconstruction is 5 times faster on a data-set of twice the size, compared to recently reported results, without compromising on algorithmic optimization control. Conclusion: The prototype implementation and its results have served to assess the efficacy of our system concept. While a production implementation will yield much higher processing rates by approaching full-capacity utilization of CPUs and GPUs, some mutual constraints between algorithmic flow and architecture specifics remain. Based on a careful analysis of the prototype performance, it will be feasible to resolve such issues through appropriate algorithmic modifications or special-purpose hardware, thus enabling target verification in seconds with the LIVE system. This work was partially supported by a research grant from Varian Medical Systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1989

Microwave and camera sensor fusion for the shape extraction of metallic 3D space objects

The vacuum of space presents special problems for optical image sensors. Metallic objects in this environment can produce intense specular reflections and deep shadows. By combining the polarized RCS with an incomplete camera image, it has become possible to better determine the shape of some simple three-dimensional objects. The radar data are used in an iterative procedure that generates successive approximations to the target shape by minimizing the error between computed scattering cross-sections and the observed radar returns. Favorable results have been obtained for simulations and experiments reconstructing plates, ellipsoids, and arbitrary surfaces.

Shaw, Scott W.↗
NASA NTRS1991

Formulation of a strategy for monitoring control integrity in critical digital control systems

Advanced aircraft will require flight critical computer systems for stability augmentation as well as guidance and control that must perform reliably in adverse, as well as nominal, operating environments. Digital system upset is a functional error mode that can occur in electromagnetically harsh environments, involves no component damage, can occur simultaneously in all channels of a redundant control computer, and is software dependent. A strategy is presented for dynamic upset detection to be used in the evaluation of critical digital controllers during the design and/or validation phases of development. Critical controllers must be able to be used in adverse environments that result from disturbances caused by an electromagnetic source such as lightning, high intensity radiated field (HIRF), and nuclear electromagnetic pulses (NEMP). The upset detection strategy presented provides dynamic monitoring of a given control computer for degraded functional integrity that can result from redundancy management errors and control command calculation error that could occur in an electromagnetically harsh operating environment. The use is discussed of Kalman filtering, data fusion, and decision theory in monitoring a given digital controller for control calculation errors, redundancy management errors, and control effectiveness.

Belcastro, Celeste M.↗
NASA NTRS1982

Computerized data collection and reduction from an X-ray diffractometer

A series of computer programs written for use with a Philips X-ray diffractometer and a Hewlett Packard 9825A desk top computer is described. These programs permit the collection and storage on disk of the number of x-ray counts and the associated 2-thera angles across line profiles. Automatic background subtraction, integrated intensity, correction for the angular dependance of the Lorentz, polarization, and atomic scattering factors, peak location, K-alpha 2 removal, and calculation of Fourier coefficients are performed. The programs are written for a computer configured with a disk drive, but they can be easily modified to run from the cassette tape drive that is integral to the 9825A computer.

Mcclure, J. C.↗
DOE OSTI2019

Relative Hausdorff distance for network analysis

Similarity measures are used extensively in machine learning and data science algorithms. The newly proposed graph Relative Hausdorff (RH) distance is a lightweight yet nuanced similarity measure for quantifying the closeness of two graphs. In this work we study the effectiveness of RH distance as a tool for detecting anomalies in time-evolving graph sequences. We apply RH to cyber data with given red team events, as well to synthetically generated sequences of graphs with planted attacks. In our experiments, the performance of RH distance is at times comparable, and sometimes superior, to graph edit distance in detecting anomalous phenomena. Furthermore, our results suggest that in appropriate contexts, RH distance has advantages over more computationally intensive similarity measures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Enhancing approximate modular Bayesian inference by emulating the conditional posterior

In modular Bayesian analyses, complex models are composed of distinct modules, each representing different aspects of the data or prior information. In this context, fully Bayesian approaches can sometimes lead to undesirable feedback between modules, compromising the integrity of the inference. The “cut-distribution” prevents unwanted influence between modules by “cutting” feedback. The direct sampling (DS) algorithm is standard practice for approximating the cut-distribution, but it can be computationally intensive, especially when the number of imputations required is large. An enhanced method is proposed, the Emulating the Conditional Posterior (ECP) algorithm, which leverages emulation to increase the number of imputations. Through numerical experiment it is demonstrated that the ECP algorithm outperforms the traditional DS approach in terms of accuracy and computational efficiency, particularly when resources are constrained. Here, it is also shown how the DS algorithm can be improved using ideas from design of experiments. Some practical recommendations are given for algorithm choice in modular Bayesian analyses.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1975

EUV observations of the active sun from the Harvard experiment on ATM

Some extreme UV observations of solar active regions made with a scanning spectroheliometer are described. Spectroheliograms constructed from digital data using a computer-driven cathode-ray tube display show clearly how the appearance of an active region changes as a function of temperature. Flare studies indicate that the impulsive rise in EUV emission occurs essentially simultaneously at all levels from the transition zone to the corona. Observations of sunspots reveal a very intense emission in transition zone lines. A matrix of Mg x rasters covering the entire sun reveals several hundred bright points having dimensions of 30 arc seconds or less. Other observations include coronal holes and prominences.

Noyes, R. W.↗
NASA NTRS1977

SAVLOC, computer program for automatic control and analysis of X-ray fluorescence experiments

A program for a PDP-15 computer is presented which provides for control and analysis of trace element determinations by using X-ray fluorescence. The program simultaneously handles data accumulation for one sample and analysis of data from previous samples. Data accumulation consists of sample changing, timing, and data storage. Analysis requires the locating of peaks in X-ray spectra, determination of intensities of peaks, identification of origins of peaks, and determination of a real density of the element responsible for each peak. The program may be run in either a manual (supervised) mode or an automatic (unsupervised) mode.

Leonard, R. F.↗
NASA NTRS1977

Intensity and transmission measurements in the nu-3 fundamental of N2O at low temperatures

Spectral transmission of IR radiation through the nitrogen-broadened lines of the nu-3 fundamental of N2O has been measured at 154, 202 and 300 K. A value of 1411 + or - 54 per sq cm per atmosphere at STP has been obtained for the combined strength of the nu-3 and nu-2(1) + nu-3 - nu-2(1) bands, using the Wilson-Wells-Penner-Weber method. This value of the combined strength, the relative intensity calculations of Gray Young, the room-temperature data of Toth for nitrogen-broadened half-widths in the nu-1 + nu-3 and 2nu2(0) + nu-3 bands, and the variation of the line width with temperature proposed by Varanasi and Sarangi are shown to yield excellent agreement between the measured and computed spectral transmittance throughout the band.

Varanasi, P.↗