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DOE OSTI2021

The Coronal Line Spectrum of the Iron Nova V3666 Ophiuchi

Optical and infrared spectroscopy are presented for the classical nova V3666 Ophiuchi (Nova Ophiuchi 2018 No.3) from 11 months after its outburst. At that epoch, V3666 Oph displayed an [Fe x] λ0.6375 emission line stronger than Hα and nearly a factor of 3 larger, relative to Hα, than in any nova observed previously. The [Fe x] feature, with an equivalent width exceeding 1300 Å, was enormously strong relative to the continuum emission as well. V3666 Oph also reached a state of high excitation for an Fe ii type nova, displaying coronal lines of [Fe xi], [S ix], and [Ar x], and permitted features that can be identified with the C vi (8–7), (9–8), and (10–9) transitions. In addition to [Fe x] and [Fe xi], V3666 Oph also displayed bright lines of [Fe vii], indicating that the prominent iron features were not confined to a single or narrow range of ionization states. Modeling the emission line spectrum of V3666 Oph with the photoionization code Cloudy indicated that the bulk of the emission line gas was matter-bounded, severely reducing the amount of low ionization gas and resulting in coronal lines that were very strong in comparison to lines such as H i and He i, and the familiar low excitation forbidden lines of nitrogen and oxygen. Such matter-bounded regions are observationally rare in novae since they are both faint and short-lived, offering a plausible explanation for why [Fe x] λ0.6375 had not be seen at this strength previously.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1979

Auger electron emission due to incident particle in Ar(+), Ne(+) and Na(+) collisions with different solid targets

The L23 Auger spectra of Ar, Ne and Na from Ar(+)-Ti, Ne(+)-Mg, Ne-A1, Na(+)-Be, Na(+)-Mg and Na(+)-A1 collisions were obtained. For Ar, L23 MM Auger electrons are emitted from the fast moving incident projectiles and a Doppler broadened structure is observed. The Ne and Na Auger spectra are due to Auger transitions with single or double 2p vancancies in the initial state of the implanted Ne atoms or surface trapped Na atoms.

Benazeth, C.↗

NASA NTRS1987

Extragalactic infrared spectroscopy

The spectra of galaxies in the near infrared atmospheric transmission windows are explored. Emission lines were detected due to molecular hydrogen, atomic hydrogen recombination lines, a line attributed to FEII, and a broad CO absorption feature. Lines due to H2 and FEII are especially strong in interacting and merging galaxies, but they were also detected in Seyferts and normal spirals. These lines appear to be shock excited. Multi-aperture measurements show that they emanate from regions as large as 15 kpc. It is argued that starbursts provide the most plausible and consistent model for the excitation of these lines, but the changes of relative line intensity of various species with aperture suggest that other excitation mechanisms are also operating in the outer regions of these galaxies.

Joseph, R. D.↗

NASA NTRS1990

On the dependence of solar flare X-ray spectral line intensity ratios of highly ionized sulfur, calcium, and iron on electron temperature, differential emission measure, and atomic physics

This paper focuses on what can be learned about the emission measure distribution and certain atomic physics parameters from spectral lines of highly ionized ions of sulfur, calcium, and iron that appear in solar flare spectra. The particular lines chosen for analysis allow the electron temperature to be determined independently of the assumption of ionization equilibrium. An attempt is made to find emission measure models based on selected functional dependences of emission measure on temperature that reproduce the observed temperatures deduced from spectral line ratios as well as the relative intensities of resonance lines of different elements.

Doschek, G. A.↗

NASA NTRS1992

Flouorescence measurements of the thermal control coatings on LDEF experiments S0069 and A0114

Strong fluorescence emissions were observed, during post flight ultraviolet light inspection of experiments S0069 and A0114, from some of the surfaces exposed to the space environment. Subsequent wavelength measurements of the fluorescence emission characteristics, indicated large changes occurred between controls and exposed materials. Black urethane based coatings, especially ones having a silicone atomic oxygen protective overcoat, appear bright yellow under ultraviolet exposure. Measurements showed that the urethane based coatings had their emission spectra shifted into the visible wavelength range. In contrast, zinc oxide pigment type coatings showed a different effect, which was a quenching or reduction of their fluorescence versus exposure time. Silver Teflon bonded to aluminum with acrylic adhesive also showed a slight measurable fluorescence, which was found to originate in the acrylic adhesive.

Zwiener, James M.↗

NASA NTRS1995

Model atmospheres for M (sub)dwarf stars. 1: The base model grid

We have calculated a grid of more than 700 model atmospheres valid for a wide range of parameters encompassing the coolest known M dwarfs, M subdwarfs, and brown dwarf candidates: 1500 less than or equal to T(sub eff) less than or equal to 4000 K, 3.5 less than or equal to log g less than or equal to 5.5, and -4.0 less than or equal to (M/H) less than or equal to +0.5. Our equation of state includes 105 molecules and up to 27 ionization stages of 39 elements. In the calculations of the base grid of model atmospheres presented here, we include over 300 molecular bands of four molecules (TiO, VO, CaH, FeH) in the JOLA approximation, the water opacity of Ludwig (1971), collision-induced opacities, b-f and f-f atomic processes, as well as about 2 million spectral lines selected from a list with more than 42 million atomic and 24 million molecular (H2, CH, NH, OH, MgH, SiH, C2, CN, CO, SiO) lines. High-resolution synthetic spectra are obtained using an opacity sampling method. The model atmospheres and spectra are calculated with the generalized stellar atmosphere code PHOENIX, assuming LTE, plane-parallel geometry, energy (radiative plus convective) conservation, and hydrostatic equilibrium. The model spectra give close agreement with observations of M dwarfs across a wide spectral range from the blue to the near-IR, with one notable exception: the fit to the water bands. We discuss several practical applications of our model grid, e.g., broadband colors derived from the synthetic spectra. In light of current efforts to identify genuine brown dwarfs, we also show how low-resolution spectra of cool dwarfs vary with surface gravity, and how the high-regulation line profile of the Li I resonance doublet depends on the Li abundance.

Allard, France↗

DOE OSTI2026

Influence of Pt-Metal Alloy Catalysts with Various Ionomers on Oxygen Reduction Reaction in Fuel Cell Application

Pt-M/C (M = Co, Ni, Mn, etc.) alloy catalysts exhibit superior oxygen reduction reaction (ORR) activity compared to pure Pt/C, leading to a high energy efficiency in hydrogen fuel cells. However, many Pt-M/C alloy catalysts were synthesized and evaluated at the lab scale in model test-bed systems like rotating disc electrodes, which don't always correlate to performance within a fuel cell system; there is a clear need to evaluate catalysts in electrodes that can be prepared at industrially relevant scales to evaluate how factors like ink formulation can greatly affect device-level of fuel cell performance. Herein, three commercial Pt-M/C alloy catalysts (two Pt-Co/C and one Pt-Ni/C) were comprehensively characterized by various techniques. The results show that the average particle sizes of the three catalysts are close to 5 nm; the atomic ratio of Pt/M is around 4; and the M was successfully embedded into Pt lattice, resulting in the positive shift of Pt 4f in XPS spectra and XRD patterns. These catalytic materials were incorporated into 9 different cathode catalyst layers (CCLs) with three kinds of ionomers (Nafion D2020, high oxygen permeability ionomer (HOPI), and Aquivion D79-25BS), and their performance in proton exchange membrane fuel cells (PEMFCs) were investigated. The results demonstrate that the Pt-Co/C catalysts possess a higher mass activity (MA) than Pt-Ni/C; the cathodes with Nafion ionomer provide the highest MA while electrodes with Aquivion ionomer showed the lowest activity, attributed to poor H+ conductivity resulting from suboptimal ionomer incorporation. Finally, these alloys were shown to exceed DOE targets for MA and H2/Air performance reported in the recent publications at beginning of life and after 90k cycle catalyst AST protocol. This study provides valuable performance benchmarks for these materials guiding future Pt-M/C catalyst design and material integration for heavy duty PEMFC applications.

08 HYDROGEN↗

NASA NTRS2004

Meteors do not break exogenous organic molecules into high yields of diatomics

Meteoroids that dominate the Earth's extraterrestrial mass influx (50-300 microm size range) may have contributed a unique blend of exogenous organic molecules at the time of the origin of life. Such meteoroids are so large that most of their mass is ablated in the Earth's atmosphere. In the process, organic molecules are decomposed and chemically altered to molecules differently from those delivered to the Earth's surface by smaller (<50 microm) micrometeorites and larger (>10 cm) meteorites. The question addressed here is whether the organic matter in these meteoroids is fully decomposed into atoms or diatomic compounds during ablation. If not, then the ablation products made available for prebiotic organic chemistry, and perhaps early biology, might have retained some memory of their astrophysical nature. To test this hypothesis we searched for CN emission in meteor spectra in an airborne experiment during the 2001 Leonid meteor storm. We found that the meteor's light-emitting air plasma, which included products of meteor ablation, contained less than 1 CN molecule for every 30 meteoric iron atoms. This contrasts sharply with the nitrogen/iron ratio of 1:1.2 in the solid matter of comet 1P/Halley. Unless the nitrogen content or the abundance of complex organic matter in the Leonid parent body, comet 55P/Tempel-Tuttle, differs from that in comet 1P/Halley, it appears that very little of that organic nitrogen decomposes into CN molecules during meteor ablation in the rarefied flow conditions that characterize the atmospheric entry of meteoroids approximately 50 microm-10 cm in size. We propose that the organics of such meteoroids survive instead as larger compounds.

Meteoroids↗

NASA NTRS1990

Line identification studies using traditional techniques and wavelength coincidence statistics

Traditional line identification techniques result in the assignment of individual lines to an atomic or ionic species. These methods may be supplemented by wavelength coincidence statistics (WCS). The strength and weakness of these methods are discussed using spectra of a number of normal and peculiar B and A stars that have been studied independently by both methods. The present results support the overall findings of some earlier studies. WCS would be most useful in a first survey, before traditional methods have been applied. WCS can quickly make a global search for all species and in this way may enable identifications of an unexpected spectrum that could easily be omitted entirely from a traditional study. This is illustrated by O I. WCS is a subject to well known weakness of any statistical technique, for example, a predictable number of spurious results are to be expected. The danger of small number statistics are illustrated. WCS is at its best relative to traditional methods in finding a line-rich atomic species that is only weakly present in a complicated stellar spectrum.

Cowley, Charles R.↗

NASA NTRS1990

Line identification studies using traditional techniques and wavelength coincidence statistics

Cowley, Charles R.↗

NASA NTRS2006

New Critical Compilations of Atomic Transition Probabilities for Neutral and Singly Ionized Carbon, Nitrogen, and Iron

We have undertaken new critical assessments and tabulations of the transition probabilities of important lines of these spectra. For Fe I and Fe II, we have carried out a complete re-assessment and update, and we have relied almost exclusively on the literature of the last 15 years. Our updates for C I, C II and N I, N II primarily address the persistent lower transitions as well as a greatly expanded number of forbidden lines (M1, M2, and E2). For these transitions, sophisticated multiconfiguration Hartree-Fock (MCHF) calculations have been recently carried out, which have yielded data considerably improved and often appreciably different from our 1996 NIST compilation.

Wiese, Wolfgang L.↗

NASA NTRS1985

Hibonite: Crystal Chemistry and Origin of Blue Coloration in Meteoritic Assemblages

The blue color and optical spectra of hibonite, a common constituent of refractory inclusions in carbonaceous chondrites, are discussed. Because they may be manifestations of exotic cation species stabilized in unusual coordination sites in the hibonite crystalstructure. Hibonite, ideally CaAl12O19, is conducive to atomic substitution of host Ca2+ and Al3+ ions by a variety of lanthanide and first series transition elements. The latter cations are responsible for the colors of many rock-forming minerals as a result of intraelectronic or intervalence transitions. The visible-region spectra of most oxide and silicate minerals are generally well understood. Assignments of absorption bands in meteoritic hibonite optical spectra due to uncertainties of cation valencies and complexities in the crystal structure are examined. The crystal chemistry of hibonite is reviewed, Mossbauer spectral measurements of iron-bearing hibonite and electronic transitions that may be responsible for the blue coloration of meteoritic hibonites are discussed.

Burns, R. G.↗

DOE OSTI2021

National Opacity Program: Analysis of Opacity-relevant X-ray Emission Spectra (Milestone Report ID 7121)

We have produced high energy density iron plasmas at temperatures above 1 keV and electron densities exceeding 1023 cm -3 (~ 1 g/cm 3 ) using the Orion laser at the Atomic Weapons Establishment. These plasmas were created by irradiating 50 µm diameter layered targets with frequency doubled (λ = 527 nm), 1 ps laser pulses focused to a 100 µm diameter producing an irradiance of ~ 2 x 10 18 W/cm 2 . The buried layer targets consist of 160 nm iron sulfide (FeS), 60 nm potassium chloride (KCl), and 15 nm carbon. The combined layers are tamped on both sides with 3 µm of parylene-N. The x-ray emission from the plasma was measured using two time-resolved, and four time-integrated Bragg crystal spectrometers, as well as one time-integrated imaging system. One time-resolved x-ray spectrometer measured emission from L-shell transitions in highly charged iron, the other from K-shell transitions in helium-like S 14+ and hydrogen-like S 15+ . The time-integrated spectrometers are intensity-calibrated and measured emission from K-shell transitions in sulfur, potassium, chlorine, and both K-shell and L-shell transitions in iron. The density and temperature of the plasma were determined by modeling the x-ray spectra using different spectral and hydrodynamic modeling packages. A brief overview of the uncertainties associated with the measurements and models are presented. We also give an overview of our 1-D HYDRA-DCA radiation-hydrodynamics model and improvements for future work. Our results aid in assessing experimental uncertainties associated with plasma uniformity and with x-ray emission employed as diagnostics in opacity experiments at temperatures and densities not achievable elsewhere and represent a significant step in creating and diagnosing plasmas near LTE. These results are summarized as part of the completion requirements for milestone 7121

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Strong mutual increase in the efficiency of isotope-selective laser IR dissociation of molecules under nonequilibrium thermodynamic conditions of the compression shock under irradiation in a bimolecular mixture

We have revealed a strong (by a factor of 2 to 5) mutual increase in the yield of IR molecular dissociation (by the example of CF{sub 2}HCl and CF{sub 3}Br) and a significant (by a factor of 1.5 to 3) lowering of dissociation thresholds in the nonequilibrium thermodynamic conditions of compression shock in the irradiation of the molecules by resonance IR laser radiation in the bimolecular mixture in comparison with their individual irradiation. This opens up the possibility to perform efficient isotope-selective IR dissociation of molecules at lower excitation energy densities (Φ ⩽ 1.5 – 2.0 J cm{sup −2}) and thereby to improve the dissociation selectivity. This was demonstrated by the example of chlorine- and bromine-isotope selective dissociation of the specified molecules, which are characterised by quite small (less than 0.25 cm{sup −1}) isotope shifts in the IR vibrational absorption spectra excited by laser radiation. The enrichment coefficients K {sub enr}({sup 35}Cl / {sup 37}Cl) = 0.90 ± 0.05 in the residual CF{sub 2}HCl gas and K {sub enr}({sup 79}Br / {sup 81}Br) in the resultant Br{sub 2} product are obtained when the CF{sub 2}HCl : CF{sub 3}Br = 1 : 1 molecular mixture and CF{sub 3}Br molecules, respectively, are irradiated by the 9R(30) CO{sub 2} laser line (frequency, 1084.635 cm{sup −1}) at an energy density Φ ≈ 1.3 J cm{sup −2}. (laser isotope separation)

36 MATERIALS SCIENCE↗

DOE OSTI2023

Vibrational Spectra of HNIW and its Isotopologues: A Combined Experimental and Computational Study

Incorporating isotopically labelled materials in degradation experiments could help unravel the mechanism(s) of decomposition through use of the kinetic isotope effect. Characterizing synthesized isotopologues however requires an understanding of what observable signals are affected by the isotopic substitution. As vibrational spectroscopy can distinguish between isotopologues, it is an ideal characterization technique to evaluate isotopic variants. To this end, the vibrational spectra of HNIW and its deuterated ( 2 H), 13 C, 15 N (all), 15 N (nitro), and 18 O isotopologues have been computationally predicted in the gas phase using density functional theory. These results are compared to experimentally measured FTIR/ATR and Raman spectra of both unsubstituted HNIW and 15 N-labeled HNIW in which the six nitro groups were synthetically tagged with 15 N atoms ( 15 N nitro -HNIW). The experimental isotopic frequency shift for the -NO 2 asymmetric stretching frequencies agrees with that theoretically calculated (~35.7 cm-1 vs. 36.5cm-1, respectively). Furthermore, analysis of the theoretically predicted frequency shifts for all isotopologues suggest the -NO 2 bending modes are lower in frequency than previously reported. This assignment is supported by the experimentally measured isotopic shift of ~10.1 cm -1 for these features (consistent with the predicted shift of ~13.1 cm -1 ). This work expands our current understanding of the vibrational modes in HNIW as well as provides a method for future work on similar systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Electronic signatures of Lorentzian dynamics and charge fluctuations in lithiated graphite structures

Lithium graphite intercalation compounds (Li-GICs) are essential materials for modern day portable electronics and obtaining insights into their atomic structure and thermodynamics is of fundamental interest. Here we explore the electronic and atomic states of Li-GICs at varying degrees of Lithium loading (i.e., “staging”) by means of ab-initio molecular dynamics simulations and simulated X-ray adsorption spectroscopy (XAS). We analyze the atomic correlation functions and shows that the enhancements of the Li-ion entropy with increased staging result from Lorentzian lithium-ion dynamics and charge fluctuations, which activate low-energy phonon modes. The associated electronic signatures are modulations of the unoccupied π*/σ* orbital energy levels and unambiguous fingerprints in Carbon K-edge XAS spectra. Thus, we extend the canonical view of XAS, establishing that these “static” measurements in fact encode the signature of the thermodynamic response and relaxation dynamics of the system. This causal link between atomic structure, spectroscopy, thermodynamics, and information theory can be generally exploited to better understand stability in solid-state electrochemical systems.

25 ENERGY STORAGE↗

NASA NTRS1986

Excitation of O(1D) atoms in aurorae and emission of the forbidden OI 6300-A line

The electron aurora leads to six processes capable of exciting the O(1D2) metastable state of the atomic-oxygen ground-state configuration, the parent state of the 6300-A red line. Altitude profiles of the volume emission rate resulting from each process are computed for Maxwellian electron spectra with characteristic energies between 0.1 and 2.0 keV. Since each process peaks at a different altitude, the sum or total volume emission rate extends over a wide altitude range. Measurements of 6300-A emission obtained by rocket and satellite-borne instruments are summarized, and it is shown that the chemical reaction of N(2D) with O2 is the major source of O(1D) atoms in the electron aurora. New calculations of the 6300-A:4728-A column emission-rate ratio are presented for a range of characteristic energies in an assumed Maxwellian electron spectrum. An approximate equation for the red-line emission per unit energy input is given as a function of electron-spectrum characteristic energy.

Rees, M. H.↗

DOE OSTI2021

Local Environment of Superoxide Radical Formed on the TiO 2 Surface Produced From Ti(OiPr) 4 Exposed to H 2 O 2

A selective heterogeneous catalyst with the superoxide anion O 2 •– stable at room temperature, generated by treating Ti(OR) 4 (R=iPr, nBu) with H 2 O 2 , was previously reported and used for the oxidation of organic compounds. Furthermore, it was proposed that exceptional stability of the O 2 •– is resulted from its stabilization near Ti +4 cation on the TiO 2 surface with participation of water molecules and/or OH groups. In this article, we performed high-resolution pulsed EPR study on the O 2 •– in this catalyst with the aim to obtain quantitative information about its interactions with the surrounding molecules. Our data has shown that the O 2 •– is involved in weak hyperfine interactions with protons in the nearest environment, which do not exceed a value of 2 MHz. It corresponds to an Os…H distance of ≥ 3 Å that exclude the formation of hydrogen bonds. The analysis of possible structures of O 2 •– adsorption on TiO 2 surface taking into account our results and lack of radical mobility at room temperature previously observed in EPR spectra led us to suggest that the O 2 •– is stabilized in the form of superoxo bridge coordinated with two titanium atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗