Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Analysis”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO 2 -Containing Soda-Lime Borosilicate Glasses

Quantitative structure–property relationship (QSPR) analysis is a promising approach to correlate structural features with properties of glass materials that lack long-range order and usually have complex structures. By using carefully chosen descriptors based on structural models generated from molecular dynamics (MD) simulations, correlations with properties and insights on glass behaviors can be obtained. Zirconia can significantly alter glass properties including chemical durability, even in a small amount, and hence plays an important role in vitrification of nuclear waste where long-term chemical durability is desired. In this study, borosilicate glasses with the composition of xZrO 2 –(61 – x)SiO 2 –17B 2 O 3 –18Na 2 O–4CaO with x = 0, 1, 2, 4, 6, and 8 were simulated using classical MD simulations with the recently developed composition-dependent potentials. Short-range (e.g., bond distance and coordination numbers) and medium-range (e.g., Qn distribution, network connectivity, and ring-size distribution) structural features altered by ZrO 2 were obtained and analyzed. The use of a descriptor (Fnet descriptor) that combines short-range structural characteristics, from MD simulations, and the cation-oxygen single bond strength was found to provide excellent linear correlations with the density and initial dissolution rate of these glasses. Furthermore, the results show that by combining MD simulations and QSPR analysis the composition and structural effect on the properties of complex multicomponent glasses can be elucidated, thus suggesting that this is a promising approach for future glass research and new composition design.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Au 133 (SPh - t Bu) 52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis

Crystal structure determination has revolutionized modern science in biology, chemistry, and physics. However, the difficulty in obtaining periodic crystal lattices which are needed for X-ray crystal analysis has hindered the determination of atomic structure in nanomaterials, known as the "nanostructure problem". Here, by using rigid and bulky ligands, we have overcome this limitation and successfully solved the X-ray crystallographic structure of the largest reported thiolated gold nanomolecule, Au133S52. The total composition, Au-133(SPh-tBu)(52), was verified using high resolution electrospray ionization mass spectrometry (ESI-MS). The experimental and simulated optical spectra show an emergent surface plasmon resonance that is more pronounced than in the slightly larger Au-144(SCH2CH2Ph)(60). Theoretical analysis indicates that the presence of rigid and bulky ligands is the key to the successful crystal formation.

Dass, Amala↗
DOE OSTI2017

Same Precursor, Two Different Products: Comparing the Structural Evolution of In–Ga–O “Gel-Derived” Powders and Solution-Cast Films Using Pair Distribution Function Analysis

Amorphous metal oxides are central to a variety of technological applications. In particular, indium gallium oxide has garnered attention as a thin-film transistor channel layer material. In this work we examine the structural evolution of indium gallium oxide gel-derived powders and thin films using infrared vibrational spectroscopy, X-ray diffraction, and pair distribution function (PDF) analysis of X-ray total scattering from standard and normal incidence thin-film geometries (tfPDF). We find that the gel-derived powders and films from the same aqueous precursor evolve differently with temperature, forming mixtures of Ga-substituted In2O3 and In-substituted β-Ga2O3 with different degrees of substitution. X-ray total scattering and PDF analysis indicate that the majority phase for both the powders and films is an amorphous/nanocrystalline β-Ga2O3 phase, with a minor constituent of In2O3 with significantly larger coherence lengths. This amorphous β-Ga2O3 phase could not be identified using the conventional Bragg diffraction techniques traditionally used to study crystalline metal oxide thin films. The combination of Bragg diffraction and tfPDF provides a much more complete description of film composition and structure, which can be used to detail the effect of processing conditions and structure–property relationships. This study also demonstrates how structural features of amorphous materials, traditionally difficult to characterize by standard diffraction, can be elucidated using tfPDF.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Structural insights into the mycobacteria transcription initiation complex from analysis of X-ray crystal structures

The mycobacteria RNA polymerase (RNAP) is a target for antimicrobials against tuberculosis, motivating structure/function studies. Here we report a 3.2 Å-resolution crystal structure of a Mycobacterium smegmatis (Msm) open promoter complex (RPo), along with structural analysis of the Msm RPo and a previously reported 2.76 Å-resolution crystal structure of an Msm transcription initiation complex with a promoter DNA fragment. We observe the interaction of the Msm RNAP α-subunit C-terminal domain (αCTD) with DNA, and we provide evidence that the a CTD may play a role in Mtb transcription regulation. Here, our results reveal the structure of an Actinobacteria-unique insert of the RNAP β' subunit. Finally, our analysis reveals the disposition of the N-terminal segment of Msm σ A , which may comprise an intrinsically disordered protein domain unique to mycobacteria. The clade-specific features of the mycobacteria RNAP provide clues to the profound instability of mycobacteria RPo compared with E. coli.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Wavelet analysis methods for radiography of multidimensional growth of planar mixing layers

The counter-propagating shear campaign is examining instability growth and its transition to turbulence in the high-energy-density physics regime using a laser-driven counter-propagating flow platform. In these experiments, we observe consistent complex break-up of and structure growth in a tracer layer placed at the shear flow interface during the instability growth phase. We present a wavelet-transform based analysis technique capable of characterizing the scale- and directionality-resolved average intensity perturbations in static radiographs of the experiment. This technique uses the complete spatial information available in each radiograph to describe the structure evolution. We designed this analysis technique to generate a two-dimensional power spectrum for each radiograph from which we can recover information about structure widths, amplitudes, and orientations. The evolution of the distribution of power in the spectra for an experimental series is a potential metric for quantifying the structure size evolution as well as a system’s evolution towards isotropy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Time-dependent analysis of visible helium line-ratios for electron temperature and density diagnostic using synthetic simulations on NSTX-U

Helium line-ratios for electron temperature (T{sub e}) and density (n{sub e}) plasma diagnostic in the Scrape-Off-Layer (SOL) and edge regions of tokamaks are widely used. Due to their intensities and proximity of wavelengths, the singlet, 667.8 and 728.1 nm, and triplet, 706.5 nm, visible lines have been typically preferred. Time-dependency of the triplet line (706.5 nm) has been previously analyzed in detail by including transient effects on line-ratios during gas-puff diagnostic applications. In this work, several line-ratio combinations within each of the two spin systems are analyzed with the purpose of eliminating transient effects to extend the application of this powerful diagnostic to high temporal resolution characterization of plasmas. The analysis is done using synthetic emission modeling and diagnostic for low electron density NSTX SOL plasma conditions by several visible lines. Quasi-static equilibrium and time-dependent models are employed to evaluate transient effects of the atomic population levels that may affect the derived electron temperatures and densities as the helium gas-puff penetrates the plasma. The analysis of a wider range of spectral lines will help to extend this powerful diagnostic to experiments where the wavelength range of the measured spectra may be constrained either by limitations of the spectrometer or by other conflicting lines from different ions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Advanced Spectral Analysis Program

Advanced Spectral Analysis Program is a LabVIEW-based program intended for rapid and accurate analysis of large sets of spectral data. It can handle a range of different types of data including angle-resolved and energy-dispersive powder diffraction and Raman spectra. We present it here with a focus on high-temperature high-pressure powder diffraction. The program contains a novel graphical user interface that allows rapid manual fitting and indexing of peaks which require precise fitting ranges and includes tools for fitting any Bravais lattice and arbitrary user-defined multivariate equations of state. The program allows the user to simultaneously view and manipulate multiple data sets from an experiment. The user can save and load analysis progress at any point, allowing for repeatable calculations to be performed, and to allow the fast comparison of different analysis parameters.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Pumping Iron: A Multi-omics Analysis of Two Extremophilic Algae Reveals Iron Economy Management

Marine algae are responsible for half of the world's primary productivity, but this critical carbonsink is often constrained by insufficient iron. One species of marine algae, Dunaliella tertiolecta, isremarkable for its ability to maintain photosynthesis and thrive in low-iron environments. A relatedspecies, Dunaliella salina Bardawil, shares this attribute but is an extremophile found in hypersaline environments. To elucidate how algae manage their iron requirements, we produced highquality genome assemblies and transcriptomes for both species to serve as a foundation for acomparative multi-omics analysis. We identified a host of iron-uptake proteins in both species,including a massive expansion of transferrins and a novel family of siderophore-iron uptakeproteins. Complementing these multiple iron-uptake routes, ferredoxin functions as a large ironreservoir that can be released by induction of flavodoxin. Proteomic analysis revealed reducedinvestment in the photosynthetic apparatus coupled with remodeling of antenna proteins bydramatic iron-deficiency induction of TIDI1, a light harvesting complex protein found also in otherchlorophytes. These combinatorial iron scavenging and sparing strategies make Dunaliellaunique among photosynthetic organisms

iron homeostasis, phytoplankton, Iron starvation i↗
DOE OSTI2015

SNIa detection in the SNLS photometric analysis using Morphological Component Analysis

Detection of supernovae (SNe) and, more generally, of transient events in large surveys can provide numerous false detections. In the case of a deferred processing of survey images, this implies reconstructing complete light curves for all detections, requiring sizable processing time and resources. Optimizing the detection of transient events is thus an important issue for both present and future surveys. We present here the optimization done in the SuperNova Legacy Survey (SNLS) for the 5-year data deferred photometric analysis. In this analysis, detections are derived from stacks of subtracted images with one stack per lunation. The 3-year analysis provided 300,000 detections dominated by signals of bright objects that were not perfectly subtracted. Allowing these artifacts to be detected leads not only to a waste of resources but also to possible signal coordinate contamination. We developed a subtracted image stack treatment to reduce the number of non SN-like events using morphological component analysis. This technique exploits the morphological diversity of objects to be detected to extract the signal of interest. At the level of our subtraction stacks, SN-like events are rather circular objects while most spurious detections exhibit different shapes. A two-step procedure was necessary to have a proper evaluation of the noise in the subtracted image stacks and thus a reliable signal extraction. We also set up a new detection strategy to obtain coordinates with good resolution for the extracted signal. SNIa Monte-Carlo (MC) generated images were used to study detection efficiency and coordinate resolution. When tested on SNLS 3-year data this procedure decreases the number of detections by a factor of two, while losing only 10% of SN-like events, almost all faint ones. MC results show that SNIa detection efficiency is equivalent to that of the original method for bright events, while the coordinate resolution is improved.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Quantitative Particle Analysis of Neptunium-237 Oxides: Optimization of MAMA Analysis for Modified Direct Denitration Products

The production of plutonium-238 through irradiation of neptunium-237 ( 237 Np) target materials for the use in radioisotope thermoelectric generators is paramount for continued deep space exploration. This work employs scanning electron microscopy to analyze 237 Np materials coupled with a well-developed image analysis framework (Morphological Analysis for Material Attribution, or MAMA) to determine the degree of micron-scale homogeneity in the materials. This work demonstrated how the quantification of particle characteristics can validate production materials and affirm the qualitative similarities observed in micrographs. The 237 Np oxide particle analysis determined that the materials from five production runs were quantitatively homogenous (significant at α = 0.05) in particle area, circularity, equivalent circular diameter, and ellipse aspect ratio, with two of the sampling dates having statistically significant different means for one of the four characteristics. Furthermore, these metrics not only confirm general homogeneity of the material but also expand the application of MAMA workflows to 237 Np materials, demonstrating the utility of MAMA analysis for a wider breadth of nuclear materials than previously reported. In the open literature, this study is the first time that these microanalytical techniques were applied to 237 Np materials to this degree.

MAMA↗
DOE OSTI2017

Cluster Mass Calibration at High Redshift: HST Weak Lensing Analysis of 13 Distant Galaxy Clusters from the South Pole Telescope Sunyaev-Zel’dovich Survey

We present an HST/Advanced Camera for Surveys (ACS) weak gravitational lensing analysis of 13 massive high-redshift (z(median) = 0.88) galaxy clusters discovered in the South Pole Telescope (SPT) Sunyaev-Zel'dovich Survey. This study is part of a larger campaign that aims to robustly calibrate mass-observable scaling relations over a wide range in redshift to enable improved cosmological constraints from the SPT cluster sample. We introduce new strategies to ensure that systematics in the lensing analysis do not degrade constraints on cluster scaling relations significantly. First, we efficiently remove cluster members from the source sample by selecting very blue galaxies in V - I colour. Our estimate of the source redshift distribution is based on Cosmic Assembly Near-infrared Deep Extragalactic Legacy Survey (CANDELS) data, where we carefully mimic the source selection criteria of the cluster fields. We apply a statistical correction for systematic photometric redshift errors as derived from Hubble Ultra Deep Field data and verified through spatial cross-correlations. We account for the impact of lensing magnification on the source redshift distribution, finding that this is particularly relevant for shallower surveys. Finally, we account for biases in the mass modelling caused by miscentring and uncertainties in the concentration-mass relation using simulations. In combination with temperature estimates from Chandra we constrain the normalization of the mass-temperature scaling relation ln (E(z) M-500c/10(14)M(circle dot)) = A + 1.5ln (kT/7.2 keV) to A = 1.81(-0.14)(+0.24)(stat.)+/- 0.09(sys.), consistent with self-similar redshift evolution when compared to lower redshift samples. Additionally, the lensing data constrain the average concentration of the clusters to c(200c) = 5.6(-1.8)(+3.7).

cosmology: observations↗
DOE OSTI2019

Weak Lensing Analysis of SPT selected Galaxy Clusters using Dark Energy Survey Science Verification Data

We present weak-lensing (WL) mass constraints for a sample of massive galaxy clusters detected by the South Pole Telescope (SPT) via the Sunyaev-Zel'dovich effect (SZE). We use griz imaging data obtained from the Science Verification (SV) phase of the Dark Energy Survey (DES) to fit the WL shear signal of 33 clusters in the redshift range 0.25 <= z <= 0.8 with NFW profiles and to constrain a four-parameter SPT mass-observable relation. To account for biases in WL masses, we introduce a WL mass to true mass scaling relation described by a mean bias and an intrinsic, lognormal scatter. We allow for correlated scatter within the WL and SZE mass-observable relations and use simulations to constrain priors on nuisance parameters related to bias and scatter from WL. We constrain the normalization of the zeta-M-500 relation, A(SZ) = 12.0(-6.7)(+2.6) when using a prior on the mass slope B-SZ from the latest SPT cluster cosmology analysis. Without this prior, we recover A(SZ) = 10.8(-5.2)(+2.3) and B-SZ = 1.30(-0.44)(+0.22). Results in both cases imply lower cluster masses than measured in previous work with and without WL, although the uncertainties are large. The WL derived value of B-SZ is approximate to 20 per cent lower than the value preferred by the most recent SPT cluster cosmology analysis. The method demonstrated in this work is designed to constrain cluster masses and cosmological parameters simultaneously and will form the basis for subsequent studies that employ the full SPT cluster sample together with the DES data.

cosmology: observations↗
DOE OSTI2018

Size–strain separation in diffraction line profile analysis

Separation of size and strain effects on diffraction line profiles has been studied in a round robin involving laboratory instruments and synchrotron radiation beamlines operating with different radiation, optics, detectors and experimental configurations. The studied sample, an extensively ball milled iron alloy powder, provides an ideal test case, as domain size broadening and strain broadening are of comparable size. The high energy available at some synchrotron radiation beamlines provides the best conditions for an accurate analysis of the line profiles, as the size–strain separation clearly benefits from a large number of Bragg peaks in the pattern; high counts, reliable intensity values in low-absorption conditions, smooth background and data collection at different temperatures also support the possibility to include diffuse scattering in the analysis, for the most reliable assessment of the line broadening effect. However, results of the round robin show that good quality information on domain size distribution and microstrain can also be obtained using standard laboratory equipment, even when patterns include relatively few Bragg peaks, provided that the data are of good quality in terms of high counts and low and smooth background.

Scardi, P. (ORCID:0000000310973917)↗
DOE OSTI2018

Xi-cam : a versatile interface for data visualization and analysis

Xi-cam is an extensible platform for data management, analysis and visualization. Xi-cam aims to provide a flexible and extensible approach to synchrotron data treatment as a solution to rising demands for high-volume/high-throughput processing pipelines. The core of Xi-cam is an extensible plugin-based graphical user interface platform which provides users with an interactive interface to processing algorithms. Plugins are available for SAXS/WAXS/GISAXS/GIWAXS, tomography and NEXAFS data. With Xi-cam 's `advanced' mode, data processing steps are designed as a graph-based workflow, which can be executed live, locally or remotely. Remote execution utilizes high-performance computing or de-localized resources, allowing for the effective reduction of high-throughput data. Xi-cam 's plugin-based architecture targets cross-facility and cross-technique collaborative development, in support of multi-modal analysis. Xi-cam is open-source and cross-platform, and available for download on GitHub.

Pandolfi, Ronald J. (ORCID:0000000308248548)↗
DOE OSTI2021

I/O Bottleneck Detection and Tuning: Connecting the Dots using Interactive Log Analysis

Using parallel file systems efficiently is a tricky problem due to inter-dependencies among multiple layers of I/O software, including high-level I/O libraries (HDF5, netCDF, etc.), MPI-IO, POSIX, and file systems (GPFS, Lustre, etc.). Profiling tools such as Darshan collect traces to help understand the I/O performance behavior. However, there are significant gaps in analyzing the collected traces and then applying tuning options offered by various layers of I/O software. Seeking to connect the dots between I/O bottleneck detection and tuning, we propose DXT Explorer, an interactive log analysis tool. In this paper, we present a case study using our interactive log analysis tool to identify and apply various I/O optimizations. We report an evaluation of performance improvement achieved for four I/O kernels extracted from science applications.

Bez, Jean Luca↗
DOE OSTI2022

Real-World 20-Hz IBR Subsynchronous Oscillations: Signatures and Mechanism Analysis

This article provides analyses of subsynchronous oscillations associated with solar photovoltaics (PVs) observed in real world. All have oscillation frequencies at approximately 20 Hz in voltage and current magnitudes. On the other hand, in phase voltage and current, the oscillations show very different signatures. Through constructing simplified linear models and conducting sensitivity analysis, we are able to associate dynamic phenomena with the underlying mechanism and speculate the possible causes of the 20-Hz oscillations. The analysis results have all been validated via simulation results from electromagnetic transient (EMT) test beds constructed in MATLAB/Simscape.

inverter-based resources↗
DOE OSTI2021

Predicting the Dissolution Rate of Borosilicate Glasses using QSPR analysis based on molecular dynamics simulations

Quantitative Structure Property Relationship (QSPR) analysis based on molecular dynamics (MD) simulations is a promising approach for establishing the composition-property relationships of glass and other materials with complex structures. A series of 20 borosilicate and boroaluminosilicate glasses have been modeled by using MD simulations with recently developed effective potentials. Short- and medium-range structures of these glasses were analyzed and, based on these structural information, QSPR analysis of the initial dissolution rate (r0) was made and compared with measured r0 at 90°C and pH 9 using various structural descriptors such as percentage of bridging oxygen species, network connectivity and average ring size. The structural descriptors, Fnet, containing energetic information such as single bond strength and other structural information were also used. It was found that overall network connectivity, average ring size and Fnet give reasonable predictions of the r0 of studied glasses, given the conditions that the glasses are homogeneous and dissolve congruently. Modifying glass compositions to account preferential release of modifiers gives a better prediction for incongruently dissolving glasses. The results were compared with our recent work of predicting glass dissolution behavior from compositions using the topological-constraints-based models.

Du, Jincheng↗