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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Geometry and physical conditions in the stellar wind of AG Carinae

AG Carinae is one of the prototypes of the class of Luminous Blue Variables (LBVs). Since 1990 the star has continuously brightened in its visual continuum. We report on a multi-instrument and -wavelength observing campaign to monitor the current activity phase of AG Car. Ground-based photometry, polarimetry, spectroscopy, and space-ultraviolet spectroscopy and spectropolarimetry have been obtained. From the variability of the polarization at ultraviolet and optical wavelengths we detect significant intrinsic polarization. P(sub int) greater than or equal to 0.5% is a large value for a hot, luminous star, suggesting departure from spherical symmetry in the wind of AG Car. The intrinsic polarization is variable on a timescale of 2 months or less. The measured ultraviolet polarization (intrinsic + interstellar) dropped to 0.5% in 1992 May and returned to 1% in 1992 July. The results are interpreted in terms of a variable outflow with a density enhancement in the equatorial plane. A similar model was suggested for the related object R127 in the Large Magellanic Cloud (LMC). This geometry is reminiscent of the large-scale morphology of the gas nebula and dust 'jet' surrounding AG Car. It is therefore likely that physical conditions close to the stellar surface are responsible for the geometry of the spatially resolved circumstellar material around AG Car. Despite the drastic change of the photospheric conditions, the mass-loss rate did not increase. We find no evidence for a positive correlation between wind density and stellar radius. This makes models that explain the radius increase by opacity effects in the outflow unlikely. The mechanism responsible for the temperature and radius variations is still unknown but most likely has its origin in subphotospheric regions.

Leitherer, Claus↗
NASA NTRS2006

Ejecta of Eta Carinae: What We Learn about N-Rich Chemistry

At least one member of the binary system, Eta Carinae, is in the late stages of CNO-cycle. At least ten solar masses of ejecta make up the Homunculus, a neutral bi-polar shell ejected in the 1840s and the Little Homunculus, an internal, ionized bi-polar shell ejected in the 1890s. HST/STIS and VLTAJVES high dispersion spectroscopy revealed absorptions of multiple elements and diatomic molecules in these shells, some, such as V II and Sr II have not been seen previously in the ISM. The skirt region between the bi-lobes includes the very bright Weigelt blobs, within 0.1 to 0.3" of the central source, and the more distant, unusual Strontium Filament, a neutral emission nebula photoexcited by Balmer continuum, but shielded by Fe II from Lyman radiation. The 600+ emission lines are due to metals usually tied up in dust, but underabundances of C and O prevent precipitation as oxides onto the dust grains. Indications are that Ti/Ni is 100X solar, likely due not to nuclear processing, but the very different photo-excitation environments coupled with N-rich, C-, O-poor chemistry. In the Homunculus, level populations of the molecules indicate 60K gas; the metal absorption lines, 760K; that of the Little Homunculus 6400K during the broad spectroscopic maximum, relaxing to 5000K for the few month long minimum. Lyman radiation, including both continuum and Lyman lines, is trapped across periastron. leading to temporary relaxation of the ejecta. These ejecta are a treasure trove of information on material thrown out of massive stars in the CNO-cycle, well before the helium burning phase. Curiously, spectra of three very recent SWIFT GRBs indicate the presence of warm, photoexcited ejecta in the vicinity of the protoGRBs, but obviously of very different abundances. However, the ejecta of Eta Carinae promise to be a nearby example of massive ejecta, the study of which should lead to increased insight of earlier, very distant massive stars.

Gull, Theodore↗
DOE OSTI2021

Near‐Field Characterization of Higher‐Order Topological Photonic States at Optical Frequencies

Abstract Higher‐order topological insulators (HOTIs) represent a new type of topological system, supporting boundary states localized over boundaries, two or more dimensions lower than the dimensionality of the system itself. Interestingly, photonic HOTIs can possess a richer physics than their original condensed matter counterpart, supporting conventional HOTI states based on tight‐binding coupling, and a new type of topological HOTI states enabled by long‐range interactions. Here, a new mechanism to establish all‐dielectric infrared HOTI metasurfaces exhibiting both types of HOTI states is proposed, supported by a topological transition accompanied by the emergence of topological Wannier‐type polarization. Two kinds of near‐field experimental studies are performed: i) the solid immersion spectroscopy and ii) near‐field imaging using scattering scanning near‐field optical microscopy to directly observe the topological transition and the emergence of HOTI states of two types. It is shown that the near‐field profiles indicate the displacement of the Wannier center across the topological transition leading to the topological dipole polarization and emergence of the topological boundary states. The proposed all‐dielectric HOTI metasurface offers a new approach to confine the optical field in micro‐ and nano‐scale topological cavities and thus paves the way to achieve a novel nanophotonic technology.

Vakulenko, Anton↗
NASA NTRS1986

Polar warming in the middle atmosphere of Mars

During the 1984 Mars opposition, ground-based laser heterodyne spectroscopy was obtained for the nonthermal core emission of the 10.33-micron R(8) and 10.72-micron P(32) lines of C-12(O-16)2 at 23 locations on the Martian disk. It is deduced on the basis of these data that the temperature of the middle Martian atmosphere varies with latitude, and a meridional gradient of 0.4-0.9 K/deg latitude is indicated. The highest temperatures are noted to lie at high latitudes in the winter hemisphere; as in the terrestrial case of seasonal effects at the menopause, this winter polar warming in the Martian middle atmosphere requires departures from radiative equilibrium. Two-dimensional circulation model comparisons with these results indicate that atmospheric dust may enhance this dynamical heating at high winter latitudes.

Deming, D.↗
NASA NTRS1978

High resolution spectroscopy from low altitude satellites

The P 78 1 satellite to be placed in a synchronous polar orbit at an altitude of 550-660 km will carry two identical high resolution spectrometers each consisting of a single (approximately 85 cc) intrinsic germanium IGE detector. The payload also includes a pair of phoswitch scintillators, an array of CdTe detectors and several particle detectors, all of which are mounted on the wheel of the satellite. The intrinsic high purity IGE detectors receive cooling from two Stirling cycle refrigerators and facilitate the assembly of large and complex detector arrays planned for the next generation of high sensitivity instruments such as those planned for the gamma ray observatory. The major subsystems of the spectrometer are discussed as well as its capabilities.

Nakano, G. H.↗
DOE OSTI2022

Investigation of B 11 and Ca 40 levels at 8–9 MeV by nuclear resonance fluorescence

Here, we report on the measurement of 11 B and 40 Ca levels between excitation energies of 8 and 9 MeV using nuclear resonance fluorescence (NRF). The experiment was carried out with nearly monoenergetic and linearly polarized photon beams provided by the High-Intensity γ-ray Source (HIγS) facility at the Triangle Universities Nuclear Laboratory (TUNL). States in 11 B are important for calibrations of NRF measurements, while the properties of 40 Ca levels impact potassium nucleosynthesis in globular clusters. For 40 Ca, we report on improved excitation energies and an unambiguous 2¯ assignment for the state at 8425 keV. For 11 B, we obtained improved values for γ-ray multipolarity mixing ratios and branching ratios of the 8920-keV level.

39 ≤ A ≤ 58↗
DOE OSTI2022

Post maximum light and late time optical imaging polarimetry of type I superluminous supernova 2020znr

ABSTRACT Optical imaging polarimetry was conducted on the hydrogen poor superluminous supernova 2020znr during three phases after maximum light (≈ +34 d, +288 d, and +289 d). After instrumental and interstellar polarization correction, all measurements are consistent with null-polarization detection. Modelling the light curve with a magnetar spin-down model shows that SN2020znr has similar magnetar and ejecta parameters to other SLSNe. A comparison of the best-fitting values discussed in the literature on SN 2017egm and SN 2015bn, two hydrogen poor SLSNe showing an increase of polarization after maximum light, suggests that SN 2020znr has higher mass ejecta that may prevent access to the geometry of the inner ejecta with optical polarimetry. The combined information provided by spectroscopy and light-curve analysis of type I SLSNe may be an interesting avenue to categorize the polarization properties of this class of transients. This approach would require to expand the sample of SLSNe polarimetry data currently available with early and late time epochs new measurements.

2015bn↗
DOE OSTI2023

Analysis of X-ray images and spectra (aXis2000): A toolkit for the analysis of X-ray spectromicroscopy data

Spectromicroscopy refers to analytical methods that combine imaging and spectroscopy to provide detailed, spatially resolved analytical information about a sample, such as the type and quantitative spatial distributions of chemical components, geometric or magnetic alignment information, crystal structure, etc. The analysis of X-ray images and spectra (aXis2000) software described in this work provides a set of routines within a single, integrated, graphical-oriented package to read, display, manipulate and analyze spectromicroscopy data, with particular focus on soft X-ray spectromicroscopy methods such as scanning transmission X-ray microscopy (STXM), X-ray photoemission electron microscopy (XPEEM), scanning photoelectron X-ray microscopy (SPEM) and transmission X-ray microscopy (TXM). Here, this free software is described and compared to other software that can provide similar or complementary capabilities. Examples of spectromicroscopic analyses using advanced features of aXis2000 are provided.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Tunable Spin Qubit Pairs in Quantum Dot–Molecule Conjugates

Organic molecules and quantum dots (QDs) have both shown promise as materials that can host quantum bits (qubits). This is in part because of their synthetic tunability. The current work employs a combination of both materials to demonstrate a series of tunable quantum dot–organic molecule conjugates that can both host photogenerated spin-based qubit pairs (SQPs) and sensitize molecular triplet states. The photogenerated qubit pairs, composed of a spin-correlated radical pair (SCRP), are particularly intriguing since they can be initialized in well-defined, nonthermally populated, quantum states. Additionally, the radical pair enables charge recombination to a polarized molecular triplet state, also in a well-defined quantum state. The materials underlying this system are an organic molecular chromophore and electron donor, 9,10-bis(phenylethynyl)anthracene, and a quantum dot acceptor composed of ZnO. We prepare a series of quantum dot–molecule conjugates that possess variable quantum dot size and two different linker lengths connecting the two moieties. Optical spectroscopy revealed that the QD–molecule conjugates undergo photoexcited charge separation to generate long-lived charge-separated radical pairs. The resulting spin states are probed using light-induced time-resolved electron paramagnetic resonance (TR-EPR) spectroscopy, revealing the presence of singlet-generated SCRPs and molecular triplet states. Notably, the EPR spectra of the radical pairs are dependent on the geometry of this highly tunable system. The g value of the ZnO QD anion is size tunable, and the line widths are influenced by radical pair separation. Overall, this work demonstrates the power of synthetic tunability in adjusting the spin specific addressability, satisfying a key requirement of functional qubit systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Gating Single Molecules with Counterions

We report atomic-scale gating and visualization of local charge distribution within individual rare-earth-based molecular complexes on a metallic surface. The complexes are formed by a positively charged lanthanum ion coordinated to a (pcam)3 molecule and a negatively charged counterion trapped underneath via electrostatic interactions on a Au(111) surface. Local gating is performed by adding an additional negatively charged counterion to one side of the complex, which results in the redistribution of charges within the complex and a positive shift of the frontier orbitals. This is caused by the internal Stark effect induced by the added counterion. This effect is directly captured using tunneling spectroscopy and spectroscopic mapping at 5 K substrate temperature. The polarizability of the complex is corroborated by density functional theory and analytical calculations based on experimental findings. Furthermore, the influence of charge polarization on nearby complexes is investigated in a cluster purposely assembled using three complexes, which reveals maintaining the charge states as in single complexes. These findings will enable the design of robust charged rare-earth complexes to be tailored for potential solid-state applications.

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

Efficient Optical Control of Magnon Dynamics in van der Waals Ferromagnets

Optical control of magnons in two-dimensional (2D) materials promises new functionalities for spintronics and magnonics in atomically thin devices. Here, we report control of magnon dynamics, using laser polarization, in a ferromagnetic van der Waals (vdW) material, Fe 3.6 Co 1.4 GeTe 2 . The magnon amplitude, frequency, and lifetime are controlled and monitored by time-resolved pump-probe spectroscopy. We show substantial (over 25%) and continuous modulation of magnon dynamics as a function of incident laser polarization. Our results suggest that the modification of the effective demagnetization field and magnetic anisotropy by the pump laser pulses with different polarizations is due to anisotropic optical absorption. This implies that pump laser pulses modify the local spin environment, which enables the launch of magnons with tunable dynamics. Our first-principles calculations confirm the anisotropic optical absorption of different crystal orientations. Our findings suggest a new route for the development of opto-spintronic or opto-magnonic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Infrared Signatures for Phase Identification in Hafnium Oxide Thin Films

Phase identification in HfO 2 -based thin films is a prerequisite to understanding the mechanisms stabilizing the ferroelectric phase in these materials, which hold great promise in next-generation non-volatile memory and computing technology. While grazing-incidence X-ray diffraction is commonly employed for this purpose, it has difficulty unambiguously differentiating between the ferroelectric phase and other metastable phases that may exist due to similarities in the d-spacings, their low intensities, and the overlapping of reflections. Infrared signatures provide an alternative route. However, their use in phase identification remains limited because phase control has overwhelmingly been accomplished via substituents, thereby convoluting infrared signatures between the substituent and the phase changes they induce. Herein, we report the infrared optical responses of three undoped hafnium oxide films where annealing conditions have been used to create films consisting primarily of the ferroelectric polar orthorhombic Pca2 1 , antipolar orthorhombic Pbca, and monoclinic P2 1 /c phases, as was confirmed via transmission electron microscopy (TEM), UVvisible optical properties, and electrical property measurements. Vibrational signatures acquired from synchrotron nano-Fourier transform infrared spectroscopy (nano-FTIR) are shown to be capable of differentiating between the phases in a non-destructive, rapid, and nanoscale manner. The utility of nano-FTIR is illustrated for a film exhibiting an antiferroelectric polarization response. In this sample, it is proven that this behavior results from the Pbca phase rather than the often-cited tetragonal phase. Here, by demonstrating that IRspectroscopy can unambiguously distinguish phases in this material, this work establishes a tool needed to isolate the factors dictating ferroelectric phase stability in HfO 2 -based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

The molecular dipole moment ( μ ) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly—via the ground state electron density—from high-level quantum mechanical calculations, making it an ideal target for machine learning (ML). Here, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression framework which assigns a (vector) dipole moment to each atom, while the movement of charge across the entire molecule is captured by assigning a partial (scalar) charge to each atom. The resulting “MuML” models are fitted together to reproduce molecular μ computed using high-level coupled-cluster theory and density functional theory (DFT) on the QM7b dataset, achieving more accurate results due to the physics-based combination of these complementary terms. The combined model shows excellent transferability when applied to a showcase dataset of larger and more complex molecules, approaching the accuracy of DFT at a small fraction of the computational cost. We also demonstrate that the uncertainty in the predictions can be estimated reliably using a calibrated committee model. The ultimate performance of the models—and the optimal weighting of their combination—depends, however, on the details of the system at hand, with the scalar model being clearly superior when describing large molecules whose dipole is almost entirely generated by charge separation. These observations point to the importance of simultaneously accounting for the local and non-local effects that contribute to μ ; furthermore, they define a challenging task to benchmark future models, particularly those aimed at the description of condensed phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Raman Fingerprints of Phase Transitions and Ferroic Couplings in van der Waals Multiferroic CuCrP 2 S 6

CuCrP 2 S 6 (CCPS), a type-II multiferroic material, exhibits unique phase transitions involving ferroelectric, antiferroelectric, and antiferromagnetic ordering. Here, in this study, we conduct a comprehensive investigation on the intricate phase transitions and their multiferroic couplings in CCPS across a wide temperature range from 4 to 345 K through Raman spectroscopic measurements down to 5 cm –1 . We first assign the observed Raman modes with the support of theoretical calculations and angle-resolved polarized Raman measurements. We further present clear signatures of phase transitions from the analyses of temperature-dependent Raman spectral parameters. Particularly, two low-frequency soft modes are observed at 36.1 cm –1 and 70.5 cm –1 below 145 K, indicating the antiferroelectric to quasi-antiferroelectric transition. Moreover, phonon mode hardening is observed when the temperature increases from 4 to 65 K, suggesting negative thermal expansion (NTE) and strong magnetoelastic coupling below 65 K. These findings advance the understanding of vdW multiferroic CCPS, paving the way for future design and engineering of multiferroicity in cutting-edge technologies, such as spintronics and quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Temperature and abundances in the Jovian auroral stratosphere. 2: Ethylene as a probe of the microbar region

Individual emission lines of ethylene (C2H4) near 10.5 micron were measured from the equatorial and north polar regions of Jupiter. Observations were made at a spectral resolution of 0.00083/cm using infrared heterodyne spectroscopy at the NASA Infrared Telescope Facility of Mauna Kea, Hawaii. The line shape information possible with this resolving power permitted the retrieval of quiescent ethylene abundances and the investigation of abundance and thermal structure variability in the polar auroral region. A rough distribution of the north polar emission as a function of longitude was obtained with an instantaneous field of view (full width at half maximum) of approximately 1 arc sec on the planet. The greatest C2H4 emission was observed near the nominal north polar methane hot spot (60 deg N, 180 deg longitude, System III, 1965). It was found to be confined to less than 10 deg longitude on the planet. Using a Voyager-derived thermal profile, retrieved ethylene mole fractions for equatorial and north polar quiescent (non-hot spot) regions were consistent with results from existing photochemical models. At the hot spot an 18-fold increase in abundance was required near the 10-microbar level to reproduce the data. Alternatively varying the stratospheric thermal profile, a 67-137 K increase in temperature was required at the approximately 10-microbar level to satisfy the observed emission, if the C2H4 mole fraction is fixed to the quiescent value. These results provide the first direct probe of the upper stratosphere of Jupiter and give upper limits to the temperature increase near the source of the north polar thermal infrared aurora. Combined with results from similar measurements of auroral ethane emission (Livengood et al., this issue) probing the 1-mbar region, altitude information on the thermal structure can be obtained for the first time. The ethylene line emission region extends to the few microbar pressure level and may overlap the region where the H2 ultraviolet aurora is formed; thus it can be used as a probe of the coupling between the ultraviolet and thermal infrared phenomena.

Kostiuk, Theodor↗
DOE OSTI2025

Linear Dichroism of the Optical Properties of SnS and SnSe Van der Waals Crystals

Abstract Tin monochalcogenides SnS and SnSe, belonging to a family of Van der Waals crystals isoelectronic to black phosphorus, are known as environmentally friendly materials promising for thermoelectric conversion applications. However, they exhibit other desired functionalities, such as intrinsic linear dichroism of the optical and electronic properties originating from strongly anisotropic orthorhombic crystal structures. This property makes them perfect candidates for polarization‐sensitive photodetectors working in near‐infrared spectral range. A comprehensive study of the SnS and SnSe crystals is presented, performed by means of optical spectroscopy and photoemission spectroscopy, supported by ab initio calculations. The studies reveal the high sensitivity of the optical response of both materials to the incident light polarization, which is interpreted in terms of the electronic band dispersion and orbital composition of the electronic bands, dictating the selection rules. From the photoemission investigation the ionization potential, electron affinity and work function are determined, which are parameters crucial for the design of devices based on semiconductor heterostructures.

Chemistry↗
DOE OSTI2023

Progress towards the FRIB-EDM 3 -Frontend: A tool to provide radioactive molecules from isotope harvesting for fundamental symmetry studies

The under-construction FRIB-EDM 3 -instrument was designed to study polar radioactive molecules (such as RaF) in transparent cryogenic solids by laser spectroscopy. The instrument is divided into a frontend- and a backend section. The frontend accepts an aqueous sample from isotope harvesting and provides a mass-separated molecular ion beam in an ultra-high vacuum environment. In the backend, the ions are guided into alkali-metal vapor and the resulting neutrals are co-deposited in a solid argon matrix to perform laser spectroscopy. Here, this work addresses the frontend of the instrument. The efficient ionization of harvested radioisotopes from aqueous samples is achieved with a spray-ionization method. Subsequently, the molecular ion beam is analyzed by mass-to-charge ratio by a quadrupole mass filter. To verify the feasibility of the approach, numerical simulations with the COMSOL and SIMION packages have been conducted. While the former was applied to study transport in ion funnels, the latter was used to investigate ion beam transmission through the lower pressure sections. Following promising simulation results, a first experimental setup is under construction.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Tensor Network Path Integral Study of Dynamics in B850 LH2 Ring with Atomistically Derived Vibrations

The recently introduced multisite tensor network path integral (MS-TNPI) allows simulation of extended quantum systems coupled to dissipative media. We use MS-TNPI to simulate the exciton transport and the absorption spectrum of a B850 bacteriochlorophyll (BChl) ring. The MS-TNPI network is extended to account for the ring topology of the B850 system. Accurate molecular-dynamics-based description of the molecular vibrations and the protein scaffold is incorporated through the framework of Feynman–Vernon influence functional. To relate the present work with the excitonic picture, an exploration of the absorption spectrum is done by simulating it using approximate and topologically consistent transition dipole moment vectors. Comparison of these numerically exact MS-TNPI absorption spectra are shown with second-order cumulant approximations. Finally, the effect of temperature on both the exact and the approximate spectra is also explored.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗