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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Asteroseismic Inversions of Mixed Acoustic-Gravity Modes to Probe the Stellar Core Structure

The discovery of mixed acoustic-gravity modes of oscillations of moderate mass stars opens a unique opportunity to infer the structure of the inner energy-generating cores and thus test the stellar evolution theory. The mixed modes have properties of internal gravity waves (g-modes) in the convectively stable helium core and properties of acoustic modes outside the core. We select several sets of the oscillation mode frequencies in the mass range from about 1.3 to 1.6 solar masses from the Kepler Legacy database, and apply the optimally localized averaging inversion technique previously developed for low-degree helioseismology. The inversion technique takes into account the uncertainties in the determination of the mass and radius of the stars, as well as the surface effects. The methodology provides sensitivity kernels for various structure properties, including the sound speed, density, and Ledoux parameter of convective stability, and, thus, the direct relationship between the stellar properties and the deviation of observed frequencies from the reference models. The inversion results reveal significant deviations in the core structure from the reference models calculated using the MESA evolutionary code for the stellar parameters obtained by the asteroseismic model grid fitting. Our analysis shows that the best resolution of the inner helium core and surrounding shell is achieved in inversions for the Ledoux parameter.

SMD↗
DOE OSTI2017

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations of vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.

14 SOLAR ENERGY↗
NASA NTRS1990

Charge exchange of low-energy ions in thin carbon foils

In order to calibrate a time-of-flight mass spectrometer which is to be flown in the solar wind, the charge exchange properties of low-energy ions in thin carbon foils have been investigated. Incident ions of He, C, N, O, Ne, and Ar with energies in the range 0.5-2 keV/nucleon have been used to measure charge-state distribution, residual energy, and angular distribution after transmission through thin (1-6 microgram/sq cm) carbon foils. Within such foils, an equilibrium between ionization and recombination of the projectile is rapidly established, and, consequently, the charge state of the emerging particle depends essentially on its residual velocity. A comparison of the charge exchange properties of Ne-22 with Ne-20 demonstrates that indeed the velocity (and not the energy) of the emerging particle determines its final charge. A comparison of properties of different elements provides an indication of an electron shell effect. Predictions for the energy loss of ions within the carbon foils made with the TRIM code are in good agreement with the experimental results presented in this paper.

Buergi, Alfred↗
DOE OSTI2017

Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics

Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as BaTiO 3 and PbTiO 3 exhibit substantial polarization and stability, but have the disadvantage of excessively large band gaps. We use both density functional theory and dynamical mean field theory calculations to design a new class of Mott multiferroics–double perovskite oxides A 2 VFeO 6 (A = Ba, Pb, etc). While neither perovskite AVO 3 nor AFeO 3 is ferroelectric, in the double perovskite A 2 VFeO 6 a ‘complete’ charge transfer from V to Fe leads to a non-bulk-like charge configuration–an empty V-d shell and a half-filled Fe-d shell, giving rise to a polarization comparable to that of ferroelectric ATiO 3 . Different from nonmagnetic ATiO 3 , the new double perovskite oxides have an antiferromagnetic ground state and around room temperatures, are paramagnetic Mott insulators. Most importantly, the V d 0 state significantly reduces the band gap of A 2 VFeO 6 , making it smaller than that of ATiO 3 and BiFeO 3 and rendering the new multiferroics a promising candidate to induce bulk photovoltaic effects.

36 MATERIALS SCIENCE↗
NASA NTRS2016

The Far-Ultraviolet Spectra of Two Hot PG1159 Stars

PG 1159 stars are hot, hydrogen-deficient (pre-) white dwarfs with atmospheres mainly composed of helium, carbon, and oxygen. The unusual surface chemistry is the result of a late helium-shell flash. Observed element abundances enable us to test stellar evolution models quantitatively with respect to their nucleosynthesis products formed near the helium-burning shell of the progenitor asymptotic giant branch stars. Because of the high effective temperatures (T(sub eff)), abundance determinations require ultraviolet spectroscopy and non-local thermodynamic equilibrium model atmosphere analyses. Up to now, we have presented results for the prototype of this spectral class and two cooler members (T(sub eff) in the range 85,000-140,000 K). Here we report on the results for two even hotter stars (PG 1520+525 and PG 1144+005, both with T(sub eff) = 150,000 K) which are the only two objects in this temperature-gravity region for which useful far-ultraviolet spectra are available, and revisit the prototype star. Previous results on the abundances of some species are confirmed, while results on others (Si, P, S) are revised. In particular, a solar abundance of sulphur is measured in contrast to earlier claims of a strong S deficiency that contradicted stellar evolution models. For the first time, we assess the abundances of Na, Al, andCl with newly constructed non-LTE model atoms. Besides the main constituents (He, C, O), we determine the abundances (or upper limits) of N, F, Ne, Na, Al, Si, P, S, Cl, Ar, and Fe. Generally, good agreement with stellar models is found.

Werner, K.↗
NASA NTRS2018

Modeling the Proton Radiation Belt With Van Allen Probes Relativistic Electron-Proton Telescope Data

An empirical model of the proton radiation belt is constructed from data taken during 2013-2017 by the Relativistic Electron-Proton Telescopes on the Van Allen Probes satellites. The model intensity is a function of time, kinetic energy in the range 18-600 megaelectronvolts, equatorial pitch angle, and L shell of proton guiding centers. Data are selected, on the basis of energy deposits in each of the nine silicon detectors, to reduce background caused by hard proton energy spectra at low L. Instrument response functions are computed by Monte Carlo integration, using simulated proton paths through a simplified structural model, to account for energy loss in shielding material for protons outside the nominal field of view. Overlap of energy channels, their wide angular response, and changing satellite orientation require the model dependencies on all three independent variables be determined simultaneously. This is done by least squares minimization with a customized steepest descent algorithm. Model uncertainty accounts for statistical data error and systematic error in the simulated instrument response. A proton energy spectrum is also computed from data taken during the 8 January 2014 solar event, to illustrate methods for the simpler case of an isotropic and homogeneous model distribution. Radiation belt and solar proton results are compared to intensities computed with a simplified, on-axis response that can provide a good approximation under limited circumstances.

Selesnick, R. S.↗
DOE OSTI2018

Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction

The oxygen evolution reaction (OER) is critical to solar production of fuels, but the reaction mechanism underlying the performance for a best OER catalyst, Fe-doped NiOOH [(Ni,Fe)OOH], remains highly controversial. We used grand canonical quantum mechanics to predict the OER mechanisms including kinetics and thus overpotentials as a function of Fe content in (Ni,Fe)OOH catalysts. We find that density functional theory (DFT) without exact exchange predicts that addition of Fe does not reduce the overpotential much. However, DFT with exact exchange predicts dramatic improvement in performance for (Ni,Fe)OOH, leading to an overpotential of 0.42 V and a Tafel slope of 23 mV/decade (dec), in good agreement with experiments, 0.3–0.4 V and 30 mV/dec. We reveal that the high spin d 4 Fe(IV) leads to efficient formation of an active O radical intermediate, while the closed shell d 6 Ni(IV) catalyzes the subsequent O–O coupling, and thus it is the synergy between Fe and Ni that delivers the optimal performance for OER.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Defect Structure in Quantum-Cutting Yb3+-Doped CsPbCl3 Perovskites Probed by X-Ray Absorption and Atomic Pair Distribution Function Analysis

Ytterbium-doping in all-inorganic lead-halide perovskites (CsPb(Cl1-xBrx)3) generates novel properties including quantum cutting and narrow line emission, making these materials attractive spectral down-converters for solar photovoltaics. The relationship between this optical efficiency and the defect structure(s) associated with Yb3+ dopants within perovskites is not well understood. Various charge-neutral doping motifs have previously been proposed and studied computationally, including clusters involving two substitutional Yb3+ ions charge-compensated by a single local Pb2+ vacancy. Near-band-edge defect states associated with such motifs are believed to play an important mechanistic role in quantum cutting itself. Here, we report the results of X-ray absorption and X-ray total-scattering measurements on ytterbium-doped CsPbCl3. XANES shows that the dopant oxidation state is exclusively Yb3+, and a combination of Yb L3 and Pb L3 EXAFS shows that this Yb3+ substitutes exclusively at Pb2+ sites, where it adopts a pseudo-octahedral [YbCl6]3- coordination environment. Shell-by-shell fits to the data show a short Yb-Cl bond distance of 2.58 Å compared to the Pb-Cl bond distance of 2.83 Å. We confirm this finding by X-ray pair distribution function analysis, which also shows evidence of additional Pb2+ vacancy formation induced by Yb3+ doping. We evaluate whether this is the primary mechanism of charge compensation using simulated EXAFS and pair distribution function data for several computed defect structures. Together, these results resolve the local dopant structures and charge-compensation mechanisms in lanthanide-doped all-inorganic lead-halide perovskites, and, as such, significantly advance the understanding of structure-function relationships in this important class of materials.

Kluherz, Kyle (ORCID:0000000279865167)↗
NASA NTRS1994

OH/IR stars near the Galactic Center: Pulsation periods, luminosities, and polarimetry

17 stars in the direction of the Galactic Center, 15 of which are OH/IR stars, have been monitored at infrared wavelengths over a period of nearly eight years. Pulsation periods, bolometric luminosities, and light curves for 14 OH/IR stars are presented. The Galactic Center OH/IR stars range in luminosity between M(sub Bol) = -4.5 to M(sub Bol) = -6, implying main sequence progenitors with masses less than 3 solar mass. When compared to optically visible long period variables in the Large Magellanic Cloud (LMC) with similar bolometric luminosities, the Galactic Center OH/IR stars have pulsation periods on average 30% longer. This shift to longer periods is consistent with the current picture of late asymptotic giant branch evolution, placing the OH/IR stars in a phase immediately following the optically visible Mira variable phase during which the star dramatically increases its mass loss rate, becoming invisible at optical wavelength. Infrared polarimetry of 11 of the stars is also presented. The polarization for all of the stars is consistent with purely interstellar polarization, with little evidence for a significant intrinsic component. When compared to OH/IR stars in the galactic plane, the Galactic Center OH/IR stars appear similar in photometric characteristics, except none of the Galactic Center OH/IR stars shows the extremely thick dust shells or very high intrinsic polarization found in the more extreme galactic plane OH/IR stars.

Jones, Terry Jay↗
NASA NTRS2018

On the Development of the Marshall Grazing Incidence X-ray Spectrograph (MaGIXS) Mirrors

The Marshall Grazing Incidence X-ray Spectrograph (MaGIXS) is a sounding rocket experiment that will obtain spatially resolved soft X-ray spectra of the solar corona from 0.5 - 2 keV. The optical system comprises a Wolter-I telescope mirror, a slit spectrograph, and a CCD camera. The spectrograph has a finite conjugate paraboloid pair, which re-images the slit, and a varied line-space planar reflection grating. Both the Wolter-I mirror and paraboloid pair are being fabricated at the NASA Marshall Space Flight Center (MSFC), using nickel replication. The MaGIXS mirror mandrels have been diamond turned, polished, and have yielded a set of engineering mirrors. Unlike other grazing incidence instruments, such as FOXSI, ART-XC, and IXPE, the MaGIXS prescriptions have large departure from a cone. This property exacerbates challenges with conventional lap polishing techniques and interferometric metrology. Here we discuss the progression of the optical surfaces of the mandrels through lap polishing, X-ray data from the replicated shells obtained in the MSFC Stray Light Facility (SLF), and our transition to using the ZEEKO computer numerical controlled (CNC) polisher for figure correction.

Champey, Patrick↗
NASA NTRS1986

Near-infrared observations of IRAS sources in and near dense cores

We report 0.4 to 20 micron photometry of 27 Infrared Astronomy Satellite (IRAS) point sources associated with dense cores in nearby dark clouds. It is found that these objects have a bimodal distribution of spectral slopes. The objects in the group with steep spectral slopes are typically within one half power radius of the core peak and are not visible on the POSS. The remainder of the objects are typically further from their cores, are optically visible and have shallow spectral slopes (s is approximately 0.6). Most of the sources in this group which have been previously identified are T Tauri stars. Both the groups of objects have essentially the same luminosity function with median luminosity of 1 to 2 L(solar), which is similiar to the luminosity function for T Tauri stars. The near-infrared (J,H,K,L) colors of the objects have been used to estimate the visual extinction to the stars. This indicates that the typical steep spectrum source has extinction A(upsilon) of approximately 30 magnitudes, which is larger by a factor of 3 to 4 than a uniform core can provide, thus the density must rise steeply in the vicinity of the star. For those objects where optical estimates of the extinction are available the optical estimates are typically smaller than our IR estimates by a factor of 1.6. For multiple scattering by grains that scatter primarily in the forward direction, this implies a grain albedo of 0.4 at V, consistent with theoretical predictions for bare grains. Using this derived extinction, the FIR emission from a spherical shell with an inverse power law density which contributes the correct amount of extinction has been modelled. It is shown that to be consistent with both the observations of the density of the core at a scale of 1.5 x 10(17) cm and the extinction derived from the near-IR colors there must be a circumstellar hole of radius 10-100 A.U. for all density laws with exponents greater than 1.2. It is also shown that a component in addition to the star and circumstellar shell is necessary to match the observed spectrum of steep spectrum sources.

Fuller, G. A.↗
NASA NTRS2007

Genesis Concentrator Target Particle Contamination Mapping and Material Identification

The majority of surface particles were found to be < 5 microns in diameter with increasing numbers close to the optical resolution limit of 0.3 microns. Acceleration grid EDS results show that the majority of materials appear to be from the SRC shell and SLA materials which include carbon-carbon fibers and Si-rich microspheres in a possible silicone binder. Other major debris material from the SRC included white paint, kapton, collector array fragments, and Al. Image analysis also revealed that SRC materials were also found mixed with the Utah mud and salt deposits. The EDS analysis of the acceleration grid showed that particles < 1 m where generally carbon based particles. Chemical cleaning techniques with Xylene and HF in an ultrasonic bath are currently being investigated for removal of small particles by the Genesis science team as well as ultra-pure water megasonic cleaning by the JSC team [4]. Removal of organic contamination from target materials is also being investigated by the science team with the use of UV-ozone cleaning devices at JSC and Open University [5]. In preparation for solar wind oxygen analyses at UCLA and Open University [1, 2], surface particle contamination on three Genesis concentrator targets was closely examined to evaluate cleaning strategies. Two silicon carbide (Genesis sample # 60001 and 60003) and one chemical vapor deposited (CVD) 13C concentrator target (60002) were imaged and mosaic mapped with optical microscopes. The resulting full target mosaic images and particle feature maps were subsequently compared with non-flight, but flight-like, concentrator targets and sample return capsule (SRC) materials. Contamination found on the flown concentrator acceleration grid was further examined using a scanning electron microscope (SEM). Energy dispersive X-ray spectroscopy (EDS) for particle identification was subsequently compared with the optical images from the flown targets. Figure 1 show that all three targets imaged in this report are fully intact and do not show any signs of material fractures. However, previous ellipsometry results and overview imaging of both flown SiC targets show a solar wind irradiation gradient from the center focal point to the outer edge [3]. In addition, due to the hard landing, each target has experienced varying degrees of impacts, scratches, and particle debris from the spacecraft and Utah impact site.

Calaway, Michael J.↗
DOE OSTI2017

Role of Lead Vacancies for Optoelectronic Properties of Lead-Halide Perovskites

Methylammonium lead iodide perovskite materials have been shown to be efficient in photovoltaic devices. The current fabrication process has not been perfected, leaving defects such as site vacancies, which can trap charge and have a detrimental effect on photogenerated charge carriers. Here focus is placed on the effect a Pb site vacancy has on the charge-carrier dynamics following photoexcitation. The electronic structure of materials with vacancies is often found in open-shell configurations with unpaired electrons in the conduction/valence bands To accurately describe unpaired electrons, spin-polarized and noncollinear spin calculations are performed on both neutral and charged vacancy systems. This work presents spin-polarized and noncollinear spin ground-state electronic structures and nonradiative rates of charge-carrier relaxation and introduces an extension to a novel procedure to compute photoluminescence spectra for open-shell models. This study describes nonadiabatic dynamics of MAPbI 3 models within a Redfield formalism focusing on the role of a Pb vacancy defect on electronic relaxation processes. Results show the vacancy of the Pb ion introducing a new energy state within the unblemished material band gap region. Finally, this additional unoccupied state is expected to increase the nonradiative relaxation lifetime of the excited electron, allowing for a longer lifetime of the charge carrier and increased opportunity for secondary relaxation mechanisms or collection to take place.

14 SOLAR ENERGY↗
DOE OSTI2016

Light-Driven Water Oxidation Using Polyelectrolyte Layer-by-Layer Chromophore–Catalyst Assemblies

Layer-by-Layer (LbL) polyelectrolyte self-assembly occurs by the alternate exposure of a substrate to solutions of oppositely charged polyelectrolytes or polyions. Here, we report the application of LbL to construct chromophore–catalyst assemblies consisting of a cationic polystyrene-based Ru polychromophore (PS-Ru) and a [Ru(tpy)(2-pyridyl-N-methylbenzimidazole) (OH 2 )] 2+ water oxidation catalyst (RuC), codeposited with poly(acrylic acid) (PAA) as an inert polyanion. These assemblies are deposited onto planar indium tin oxide (ITO, Sn:In 2 O 3 ) substrates for electrochemical characterization and onto mesoporous substrates consisting of a SnO 2 /TiO 2 core/shell structure atop fluorine doped tin oxide (FTO) for application to light-driven water oxidation in a dye-sensitized photoelectrosynthesis cell. Cyclic voltammetry and ultraviolet–visible absorption spectroscopy reveal that multilayer deposition progressively increases the film thickness on ITO glass substrates. Under an applied bias, photocurrent measurements of the (PAA/PS-Ru) 5 /(PAA/RuC) 5 LbL films formed on FTO//SnO 2 /TiO 2 mesoporous core–shell electrodes demonstrate a clear anodic photocurrent response. Prolonged photoelectrolysis experiments, with the use of a dual working electrode collector–generator cell, reveal production of O 2 from the illuminated photoanode with a Faradaic efficiency of 22%. Finally, this is the first report to demonstrate the use of polyelectrolyte LbL to construct chromophore–catalyst assemblies for water oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

Contribution of ULF Wave Activity to the Global Recovery of the Outer Radiation Belt During the Passage of a High‐Speed Solar Wind Stream Observed in September 2014

Energy coupling between the solar wind and the Earth's magnetosphere can affect the electron population in the outer radiation belt. However, the precise role of different internal and external mechanisms that leads to changes of the relativistic electron population is not entirely known. This paper describes how ultralow frequency (ULF) wave activity during the passage of Alfvenic solar wind streams contributes to the global recovery of the relativistic electron population in the outer radiation belt. To investigate the contribution of the ULF waves, we searched the Van Allen Probes data for a period in which we can clearly distinguish the enhancement of electron fluxes from the background. We found that the global recovery that started on 22 September 2014, which coincides with the corotating interaction region preceding a high‐speed stream and the occurrence of persistent substorm activity, provides an excellent scenario to explore the contribution of ULF waves. To support our analyses, we employed ground‐ and space‐based observational data and global magnetohydrodynamic simulations and calculated the ULF wave radial diffusion coefficients employing an empirical model. Observations show a gradual increase of electron fluxes in the outer radiation belt and a concomitant enhancement of ULF activity that spreads from higher to lower L‐shells. Magnetohydrodynamic simulation results agree with observed ULF wave activity in the magnetotail, which leads to both fast and Alfven modes in the magnetospheric nightside sector. The observations agree with the empirical model and are confirmed by phase space density calculations for this global recovery period.

Silva, L. A. Da↗