Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomic spectra”

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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Spectral measurement of the Space Shuttle leeside shock layer and wake

Leeside shock layer and wake spectral radiation measured during the high altitude portion of the reentry of Space Shuttle Orbiter STS 51-D are presented and are compared with similar measurements obtained in an arc jet tunnel. The spectra, measured with a low-resolution spectral camera, are compared in order to identify the radiating species in a wavelength range from 4000 to 8000 angstroms. Emissions identified are: N2 first positive and N2 second positive systems, the N2(+) first negative system, and the sodium-D lines. No atomic air species or CN are observed. The spectra and procedure will be of use in comparison of flight flowfield properties with computational predictions and for guidance in developing future flight experiments.

Blackwell, H. E.↗
NASA NTRS1999

Research on Spectroscopy, Opacity, and Atmospheres

To make my calculations more readily accessible I have set up a web site cfaku5.harvard.edu that can also be accessed by FTP. it has 5 9GB disks that hold all of my atomic and diatomic molecular data, my tables of distribution function opacities, my grids of model atmospheres, colors, fluxes, etc, my program that are ready for distribution, most of my recent papers. Atlases and computed spectra will be added as they are completed. New atomic and molecular calculations will be added as they are completed. I got my atomic programs that had been running on a Cray at the San Diego Supercomputer Center to run on my Vaxes and Alpha. I started with Ni and Co because there were new laboratory analyses that included isotopic and hyperfine splitting. Those calculations are described in the appended abstract for the 6th Atomic Spectroscopy and oscillator Strengths meeting in Victoria last summer. A surprising finding is that quadrupole transitions have been grossly in error because mixing with higher levels has not been included. I now have enough memory in my Alpha to treat 3000 x 3000 matrices. I now include all levels up through n=9 for Fe I and 11, the spectra for which the most information is available. I am finishing those calculations right now. After Fe I and Fe 11, all other spectra are "easy", and I will be in mass production. ATL;LS12, my opacity sampling program for computing models with arbitrary abundances, has been put on the web server. I wrote a new distribution function opacity program for workstations that replaces the one I used on the Cray at the San Diego Supercomputer Center. Each set of abundances would take 100 Cray hours costing $100,000. 1 ran 25 cases. Each of my opacity CDs contains three abundances. I have a new program -iinning on the Alpha that takes about a week. I am going to have to get a faster processor or I will have to dedicate a whole workstation just to opacities.

Kurucz, Robert L.↗
NASA NTRS1995

Molecular beam scattering from C-13 enriched Kapton and correlation with the EOIM-3 carousel experiment

Mass spectra of products emerging from identical samples of a C-13-enriched polyimide polymer (chemically equivalent to Kapton) under atomic oxygen bombardment in space and in the laboratory were collected. Reaction products unambiguously detected in space were CO-13, NO, (12)CO2, and (13)CO2. These reaction products and two others, H2O and CO-12, were detected in the laboratory, along with inelastically scattered atomic and molecular oxygen. Qualitative agreement was seen in the mass spectra taken in space and in the laboratory; the agreement may be improved by reducing the fraction of O2 in the laboratory molecular beam. Both laboratory and space data indicated that CO and CO2 products come preferentially from reaction with the imide component of the polymer chain, raising the possibility that the either component may degrade in part by the 'evaporation' of higher molecular weight fragments. Laboratory time-of-flight distributions showed: (1) incomplete energy accommodation of impinging O and O2 species that do not react with the surface; and (2) both hyperthermal and thermal CO and CO2 products, suggesting two distinct reaction mechanisms with the surface.

Minton, Timothy K.↗
NASA NTRS1989

A comparison of theoretical and solar-flare intensity ratios for the Fe XIX X-ray lines

Atomic data including energy levels, gf-values, and wavelengths are given for the Fe XIX transitions that give rise to lines in solar-flare and active-region X-ray spectra. Collision strengths and theoretical intensity ratios are presented for lines which occur in the 13.2-14.3-A range. Observed spectra are found to be consistent with those derived from the present Fe XIX atomic data. For the case of spectra in which the Fe XIX lines are very strong, such as those at the maxima of hot flares, two observed line features due to Fe XIX are shown to have larger intensities than calculated. The calculated Fe XIX and Ne IX line spectra are used to determine electron densities from Ne IX line ratios.

Bhatia, A. K.↗
DOE OSTI2022

Scanning tunneling microscopy study of the antiferromagnetic topological insulator MnBi 2 Se 4

Topological insulators with intrinsic magnetic ordering such as MnBi 2 Se 4 have been predicted to host many exotic topological phenomena including dissipationless edge states and magnetoelectric effects. Here we use scanning tunneling microscopy to study the surface of MnBi 2 Se 4 epitaxial thin films. Large scale topographic images show steps between van der Waals layers and screw dislocations. While we find the Se-termination predominant on the surface, areas attributed to Bi-termination are found at the edges of small islands in as-grown films, or in larger areas upon removal of surface capping. Here, we compare these terminations through an analysis of step heights, atomic resolution images and tunneling spectroscopy. Tunneling spectra on the Se-termination reveals semiconducting behavior, with an apparent bandgap of >0.18eV that depends on the tip height. In contrast, tunneling spectra of the Bi-termination appears gapless, which could be an indication of dangling bond states on the surface. In both cases, a hexagonal 3.9Å lattice is observed that is consistent with the expected crystal structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Structure and Desorption Kinetics of Acetonitrile Thin Films on Pt(111) and on Graphene on Pt(111)

Acetonitrile thin films were prepared on Pt(111) and on graphene on Pt(111) using molecular beam techniques. Temperature programed desorption (TPD) experiments of acetonitrile on Pt(111) displayed first-order kinetics for monolayer desorption and zero-order kinetics for multilayer desorption. We used reflection adsorption infrared spectroscopy (RAIRS) to characterize the orientation of the monolayer on Pt(111). Acetonitrile molecules have been shown to adopt a bridging structure where the C=N bond breaks to form two single bonds to underlying platinum atoms. When Tdeposition = 120 K our RAIRS spectra are consistent with this bridging configuration. However, when Tdeposition was lowered to 60 K molecules retained the C=N bond and adopted a vertical orientation with the nitrogen closest to the platinum. On graphene, the TPD experiments show that both the monolayer and multilayer desorb with zero-order kinetics. Our RAIRS spectra suggest that the monolayer consists of acetonitrile molecules oriented with their molecular axes parallel to the graphene substrate. This orientation did not change when Tdeposition was varied from 60 to 120 K. Our results provide a more complete picture of how acetonitrile molecules interact with Pt(111) and with graphene surfaces.

desorption tin films, molecules, thin films, desor↗
DOE OSTI2023

Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-ray Raman Spectroscopy

Hexagonal boron nitride (hBN) is a highly selective catalyst for the oxidative dehydrogenation of propane (ODHP) to propylene. Using a variety of ex situ characterization techniques, the activity of the catalyst has been attributed to the formation of an amorphous boron oxyhydroxide surface layer. The ODHP reaction mechanism proceeds via a combination of surface mediated and gas phase propagated radical reactions with the relative importance of both depending on the surface-to-void-volume ratio. Here we demonstrate the unique capability of operando X-ray Raman spectroscopy (XRS) to investigate the oxyfunctionalization of the catalyst under reaction conditions (1 mm outer diameter reactor, 500 to 550 °C, P = 30 kPa C 3 H 8 , 15 kPa O 2 , 56 kPa He). We probe the effect of a water cofeed on the surface of the activated catalyst and find that water removes boron oxyhydroxide from the surface, resulting in a lower reaction rate when the surface reaction dominates and an enhanced reaction rate when the gas phase contribution dominates. Computational description of the surface transformations at an atomic-level combined with high precision XRS spectra simulations with the OCEAN code rationalize the experimental observations. Finally, this work establishes XRS as a powerful technique for the investigation of light element-containing catalysts under working conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Virtual node graph neural network for full phonon prediction

Understanding the structure-property relationship is crucial for designing materials with desired properties. The past few years have witnessed remarkable progress in machine-learning methods for this connection. However, substantial challenges remain, including the generalizability of models and prediction of properties with materials-dependent output dimensions. Here we present the virtual node graph neural network to address the challenges. By developing three virtual node approaches, we achieve Γ-phonon spectra and full phonon dispersion prediction from atomic coordinates. We show that, compared with the machine-learning interatomic potentials, our approach achieves orders-of-magnitude-higher efficiency with comparable to better accuracy. This allows us to generate databases for Γ-phonon containing over 146,000 materials and phonon band structures of zeolites. Additionally, our work provides an avenue for rapid and high-quality prediction of phonon band structures enabling materials design with desired phonon properties. The virtual node method also provides a generic method for machine-learning design with a high level of flexibility. In this study, the authors present a virtual node graph neural network to enable the prediction of material properties with variable output dimensions. This method offers fast and accurate predictions of phonon band structures in complex solids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Resolving local structural motifs across the phase evolution of zinc titanates with computational x-ray absorption spectroscopy

Resolving the local structure motifs that characterize phase evolution as a function of composition is a key challenge in structure characterization of complex materials. Here, in this study, we combine first-principles simulations and x-ray absorption near-edge structures (XANES) analysis to gain insights into the structure evolution revealed by measurements across a combinatorial zinc titanate thin film, which was grown with smoothly varying composition over a wide range of the Ti:Zn ratio. Specifically, we propose a cluster blind-signal-separation (cBSS) method for XANES spectral analysis based on a library of the structures and spectra of representative local motifs. In addition to motifs from zinc titanate crystals, two types of Ti-defect models constructed in this study are key to the understanding of the structure characteristics in the Zn-rich region. The cBSS method makes use of both spectral clustering of the simulated site-XANES spectra library and the BSS procedure to construct high-fidelity spectral basis functions from an experimental spectral sequence. The method provides a rigorous measure of the spectral sensitivity and basis completeness. The results of the XANES analysis are corroborated with other experimental modalities, including x-ray diffraction and spectroscopic ellipsometry, to validate the cBSS method. The calculated motif weights resulting from fitting the XANES spectra with the cBSS basis probe the atomic structure characteristics of both crystalline and amorphous phases as a function of the Ti/Zn composition. The insights of the local structure motif evolution are pivotal to the understanding of the nonmonotonic trend in the optical gap, which may lead to potential applications through tuning the optical properties of zinc titanate. The workflow of the XANES spectral analysis developed in this work can be generalized to construct the structure-property relationship in a broad material space.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The R -process Alliance: A Nearly Complete R -process Abundance Template Derived from Ultraviolet Spectroscopy of the R -process-enhanced Metal-poor Star HD 222925 *

We present a nearly complete rapid neutron-capture process (r-process) chemical inventory of the metal-poor ([Fe/H] = -1.46 ± 0.10) r-process-enhanced ([Eu/Fe] = +1.32 ± 0.08) halo star HD 222925. This abundance set is the most complete for any object beyond the solar system, with a total of 63 metals detected and seven with upper limits. It comprises 42 elements from 31 ≤ Z ≤ 90, including elements rarely detected in r-process-enhanced stars, such as Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, W, Re, Os, Ir, Pt, and Au. We derive these abundances from an analysis of 404 absorption lines in ultraviolet spectra collected using the Space Telescope Imaging Spectrograph on the Hubble Space Telescope and previously analyzed optical spectra. A series of appendices discusses the atomic data and quality of fits for these lines. The r-process elements from Ba to Pb, including all elements at the third r-process peak, exhibit remarkable agreement with the solar r-process residuals, with a standard deviation of the differences of only 0.08 dex (17%). In contrast, deviations among the lighter elements from Ga to Te span nearly 1.4 dex, and they show distinct trends from Ga to Se, Nb through Cd, and In through Te. The r-process contribution to Ga, Ge, and As is small, and Se is the lightest element whose production is dominated by the r-process. The lanthanide fraction, log X La = -1.39 ± 0.09, is typical for r-process-enhanced stars and higher than that of the kilonova from the GW170817 neutron-star merger event. We advocate adopting this pattern as an alternative to the solar r-process-element residuals when confronting future theoretical models of heavy-element nucleosynthesis with observations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

X-ray spectra of supernova remnants

X-ray spectra were obtained from fields in three supernova remnants with the solid state spectrometer of the HEAO 2 satellite. These spectra, which contain lines from K-shell transitions of several abundant elements with atomic numbers between 10 and 22, were compared with various models, including some of spectra that would be produced by adiabatic phase remnants when the time-dependence of the ionization is considered.

Szymkowiak, A. E.↗
NASA NTRS1989

Interstellar polycyclic aromatic hydrocarbons - The infrared emission bands, the excitation/emission mechanism, and the astrophysical implications

A comprehensive study of the PAH hypothesis is presented, including the interstellar, IR spectral features which have been attributed to emission from highly vibrationally excited PAHs. Spectroscopic and IR emission features are discussed in detail. A method for calculating the IR fluorescence spectrum from a vibrationally excited molecule is described. Analysis of interstellar spectrum suggests that the PAHs which dominate the IR spectra contain between 20 and 40 C atoms. The results are compared with results from a thermal approximation. It is found that, for high levels of vibrational excitation and emission from low-frequency modes, the two methods produce similar results. Also, consideration is given to the relationship between PAH molecules and amorphous C particles, the most likely interstellar PAH molecular structures, the spectroscopic structure produced by PAHs and PAH-related materials in the UV portion of the interstellar extinction curve, and the influence of PAH charge on the UV, visible, and IR regions.

Allamandola, L. J.↗
NASA NTRS2002

The Neutral Gas Desorption and Breakdown on a Metal-Dielectric Junction Immersed in a Plasma

New results are presented of an experimental study and theoretical analysis of arcing on metal-dielectric junctions immersed in a low-density plasma. Two samples of conventional solar arrays have been used to investigate the effects of arcing within a wide range of neutral gas pressures, ion currents, and electron number densities. All data (except video) were obtained in digital form that allowed us to study the correlation between external parameters (plasma density, additional capacitance, bias voltage, etc) and arc characteristics (arc rate, arc current pulse width and amplitude, gas species partial pressures, intensities of spectral lines, and so on). Arc sites were determined by employing a video-camera, and it is shown that the most probable sites for arc inception are trip le-junctions, even though some arcs were initiated in gaps between cells. The effect of surface conditioning (decrease of arc rate due to outgassing) was clearly demonstrated. Moreover, a considerable increase in arc rate due to absorption of molecules from atmospheric air has been confirmed. The analysis of optical spectra (240-800 nm) reveals intense narrow atomic lines (Ag, H) and wide molecular bands (OH, CH, SiH, SiN) that confirm a complicated mechanism of arc plasma generation. The rate of plasma contamination due to arcing was measured by employing a mass-spectrometer. These measurements provided quite reliable data for the development of a theoretical model of plasma contamination, In conclusion, the arc threshold was increased to above 350 V (from 190 V) by keeping a sample in vacuum (20 micronTorr) for seven days. The results obtained are important for the understanding of the arc inception mechanism, which is absolutely essential for progress toward the design of high voltage solar arrays for space applications.

Vayner, Boris↗
NASA NTRS2003

Solar Array in Simulated LEO Plasma Environment

Six different types of solar arrays have been tested in large vacuum chambers. The low earth orbit plasma environment was simulated in plasma vacuum chambers, where the parameters could be controlled precisely. Diagnostic equipment included spherical Langmuir probes, mass spectrometer, low-noise CCD camera with optical spectrometer, video camera, very sensitive current probe to measure arc current, and a voltage probe to register variations in a conductor potential. All data (except video) were obtained in digital form that allowed us to study the correlation between external parameters (plasma density, additional capacitance, bias voltage, etc) and arc characteristics (arc rate, arc current pulse width and amplitude, gas species partial pressures, and intensities of spectral lines). Arc inception voltages, arc rates, and current selections are measured for samples with different coverglass materials and thickness, interconnect designs, and cell sizes. It is shown that the array with wrapthrough interconnects have the highest arc threshold and the lowest current collection. Coverglass design with overhang results in decrease of current collection and increase of arc threshold. Doubling coverglass thickness cases the increase in arc inception voltage. Both arc inception voltage and current collection increase significantly with increasing a sample temperature to 80 C. Sustained discharges are initiated between adjacent cells with potential differences of 40 V for the sample with 300 micron coverglass thickness and 60 V for the sample with 150 micron coverglass thickness. Installation of cryogenic pump in large vacuum chamber provided the possibility of considerable outgassing of array surfaces which resulted in significant decrease of arc rate. Arc sites were determined by employing a video-camera, and it is shown that the most probable sites for arc inception are triple-junctions, even though some arcs were initiated in gaps between cells. It is also shown that the arc rate increases with increasing of ion collection current. The analysis of optical spectra (240-800 nm) reveals intensive narrow atomic lines (Ag, H) and wide molecular bands (OH, CH, SiH, SiN) that confirms a complicated mechanism of arc plasma generation. The results obtained seem to be important for the understanding of the arc inception mechanism, which is absolutely essential for progress toward the design of high-voltage solar array for space application.

Vayner, Boris↗
NASA NTRS2004

Chemical Compositions and Abundance Anomalies in Stellar Coronae ADP 99

New atomic data for tackling some of our spectra have been investigated by co-I Laming (NRL), including the effects of recombination on spectral line fluxes that are not included in, for example, the CHIANTI database models. Promising new progress has been made with modelling some of the recent abundance anomaly results in terms of Alven wave-driven separation of neutrals and ions in the upper chromosphere. The problems that existing models have is that they cannot simultaneously explain the low-FIP enhanced solar-like coronae and the high-FIP rich active coronae of RS CVn-like stars. The Alven wave model shows promise with both of these scenarios, with the fractionation or suppression of low-FIP ions depending on the characteristics of the chromosphere. This work is currently in the writing up stage. In summary, the work to-date is making good progress in mapping abundance anomalies as a function of spectral type and activity level. We are also making good progress with modelling that we will be able to test with our observational results. With one more year of effort, we'anticipate that the bulk of the work described above can be published, together with outstanding key studies on anomalies among the different active binaries.

Oliversen, Ronald J.↗
NASA NTRS2004

Solar Array in Simulated LEO Plasma Environment

Six different types of solar arrays have been tested in large vacuum chambers. The low Earth orbit plasma environment was simulated in plasma vacuum chambers, where the parameters could be controlled precisely. Diagnostic equipment included spherical Langmuir probes, mass spectrometer, low-noise CCD camera with optical spectrometer, video camera, very sensitive current probe to measure arc current, and a voltage probe to register variations in a conductor potential. All data (except video) were obtained in digital form that allowed us to study the correlation between external parameters (plasma density, additional capacitance, bias voltage, etc) and arc characteristics (arc rate, arc current pulse width and amplitude, gas species partial pressures, and intensities of spectral lines). Arc inception voltages, arc rates, and current collections are measured for samples with different coverglass materials and thickness, interconnect designs, and cell sizes. It is shown that the array with wrapthrough interconnects have the highest arc threshold and the lowest current collection. Coverglass design with overhang results in decrease of current collection and increase of arc threshold. Doubling coverglass thickness causes the increase in arc inception voltage. Both arc inception voltage and current collection increase significantly with increasing a sample temperature to 80 C. Sustained discharges are initiated between adjacent cells with potential differences of 40 V for the sample with 300 m coverglass thickness and 60 V for the sample with 150 m coverglass thickness. Installation of cryogenic pump in large vacuum chamber provided the possibility of considerable outgassing of array surfaces which resulted in significant decrease of arc rate. Arc sites were determined by employing a video-camera, and it is shown that the most probable sites for arc inception are triple-junctions, even though some arcs were initiated in gaps between cells. It is also shown that the arc rate increases with increasing of ion collection current. The analysis of optical spectra (240-800 nm) reveals intensive narrow atomic lines (Ag, H) and wide molecular bands (OH, CH, SiH, SiN) that confirms a complicated mechanism of arc plasma generation. The results obtained seem to be important for the understanding of the arc inception mechanism, which is absolutely essential for progress toward the design of high-voltage solar array for space application.

Vayner, Boris↗