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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Surface Functionalization of Black Phosphorus with Nitrenes: Identification of P=N Bonds Using Isotopic Labeling

Abstract: Surface functionalization of two-dimensional crystals is a key path to tuning their intrinsic physical and chemical properties. However, synthetic protocols and experimental strategies to directly probe chemical bonding in modified surfaces are scarce. Introduced here is a mild, surface-specific protocol for the surface functionalization of few-layer black phosphorus nanosheets using a family of photolytically generated nitrenes (RN) from the corresponding azides. By embedding spectroscopic tags in the organic backbone, a multitude of characterization techniques are employed to investigate in detail the chemical structure of the modified nanosheets, including vibrational (infrared, Raman), Xray (emission, photoelectron), CPMAS NMR, and UV-vis spectroscopy. To directly probe the functional groups introduced on the surface, R fragments were selected such that in conjunction with vibrational spectroscopy, 15N-labeling experiments, and DFT methods, diagnostic P=N vibrational modes indicative of iminophosphorane units on the nanosheet surface could be conclusively identified.

Walz, Kendall↗
DOE OSTI2025

Spatially resolved X-ray imaging and molecular characterisation of sulfur and iron in organic- and sulfur-rich hydrocarbon source mudstones

Sulfurisation of organic matter (OM) is a prominent preservation mechanism, however iron sulfide precipitation, particularly pyrite (FeS2), can counteract this mechanism. There is a dearth of high-resolution, spatially-resolved spectroscopic (redox) information on sulfur and iron inventories within organic-rich rocks that would improve our understanding of prevailing environmental conditions during deposition. Here, state-of-the-art synchrotron-based X-ray absorption and fluorescence analyses of key organic- and sulfur-rich mudstones demonstrate the potential of these techniques to non-destructively map and produce detailed spectroscopic information. Detailed high-resolution analyses (μm- to mm-scale) reveal the presence of widespread sulfurised OM in the Blackstone Band of the Kimmeridge Clay Formation, in line with a persistence of euxinia over a long temporal span and low reactive iron input, facilitating the preservation of OM through sulfurisation. In contrast, the presence of sulfurised OM was transitional in the Monterey Formation, consistent with fluctuating water column redox conditions, and is less significant in the Whitby Mudstone Formation, likely due to the high reactive iron concentrations outcompeting sulfurised OM formation. Analyses of sulfur species using model compounds further indicate that the Whitby Formation is strongly enriched in inorganic reduced sulfur minerals, while both the Kimmeridge Clay and Monterey Formations are dominated by organic sulfur species. These synchrotron-based observations improve our understanding of environmental conditions during the time of deposition of these mudstones and thus show great promise in the study of organic-rich sediments, especially in allowing their depositional settings to be more accurately reconstructed.

Kimmeridge Clay Formation↗
NASA NTRS1980

Spectroscopic characterization of titanium 6-4 surfaces after chemical pretreatments

Several techniques have been used to study pretreated Ti 6-4 surfaces including scanning electron microscopy (SEM), electron spectroscopy of chemical analysis (ESCA), and, reflectance visibile spectroscopy. Each pretreatment type gives a characteristic surface morphology as seen by SEM. Elemental analysis of the Ti 6-4 surfaces was done using ESCA. Trace residual contaminants from particular chemical pretreatments are identified readily. Reflectance visible spectroscopy using indicator dyes placed on Ti 6-4 surfaces appears to be a feasible approach to establish surface acidity. Differences in surface acidity have been observed using bromthymol blue on Ti 6-4 surfaces pretreated by two different methods.

Chen, W.↗
NASA NTRS1990

Thin film characterization using spectroscopic ellipsometry

The application of the multiple angle and wavelength (MAW) technique to measure the dielectric function of semiconducting films is discussed. This technique evaluates unambiguously the complex dielectric function, epsilon (E), of the film without any pre-assumptions. In some cases the effective medium approximation (EMA) was used to determine the volume fraction of the film components. Application of the MAW technique to several semiconducting films was published previously. Different applications and examples are given, including metal and insulator films.

Alterovitz, Samuel A.↗
NASA NTRS1987

A simplified CARS measurement system for rapid determination of temperature and oxygen concentration

A new spectroscopic concept for the rapid determination of temperature and oxygen concentration by CARS (Coherent Anti-Stokes Raman Spectroscopy) was described. The ratio of two spectral regions in the broadband Q-branch spectrum was detected by photomultipliers in a monochromator, which ratio depends on temperature and species concentration. The comparison of the measured data with theory was made using a flat flame burner and an electric furnace, with reasonable results. Various optical techniques for alignment were introduced including a highly efficient, stable dye oscillator. The combination of the spectroscopic concept and the optical techniques will make the CARS measurement system rapid in data processing and simple in optical parts.

Fujii, Shoichi↗
DOE OSTI2019

Protein and RNA dynamical fingerprinting

Protein structural vibrations impact biology by steering the structure to functional intermediate states; enhancing tunneling events; and optimizing energy transfer. Strong water absorption and a broad continuous vibrational density of states have prevented optical identification of these vibrations. Recently spectroscopic signatures that change with functional state were measured using anisotropic terahertz microscopy. The technique however has complex sample positioning requirements and long measurement times, limiting access for the biomolecular community. Here we demonstrate that a simplified system increases spectroscopic structure to dynamically fingerprint biomacromolecules with a factor of 6 reduction in data acquisition time. Using this technique, polarization varying anisotropy terahertz microscopy, we show sensitivity to inhibitor binding and unique vibrational spectra for several proteins and an RNA G-quadruplex. The technique’s sensitivity to anisotropic absorbance and birefringence provides rapid assessment of macromolecular dynamics that impact biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

CO 2 Activation with Manganese Tricarbonyl Complexes through an H–Atom Responsive Benzimidazole Ligand

Herein, we report the synthesis and characterization of two manganese tricarbonyl complexes, Mn I (HL)(CO) 3 Br (1 a-Br) and Mn I (MeL)(CO) 3 Br (1 b-Br) (where HL=2-(2’-pyridyl)benzimidazole; MeL=1-methyl-2-(2’-pyridy)benzimidazole) and assayed their electrocatalytic properties for CO 2 reduction. A redox-active pyridine benzimidazole ancillary ligand in complex 1 a-Br displayed unique hydrogen atom transfer ability to facilitate electrocatalytic CO 2 conversion at a markedly lower reduction potential than that observed for 1 b-Br. Notably, a one-electron reduction of 1 a-Br yields a structurally characterized H-bonded binuclear Mn(I) adduct (2 a’) rather than the typically observed Mn(0)-Mn(0) dimer, suggesting a novel method for CO 2 activation. Furthermore, combining advanced electrochemical, spectroscopic, and single crystal X-ray diffraction techniques, we demonstrate the use of an H-atom responsive ligand may reveal an alternative, low-energy pathway for CO 2 activation by an earth-abundant metal complex catalyst.

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

Microwave-Mediated ammonia synthesis over Co 2 Mo 3 N catalysts at low pressures

The Haber-Bosch process for ammonia (NH 3 ) synthesis is a major contributor to greenhouse gas emissions and is responsible for > 2 % of the world’s energy consumption each year encouraging the need for alternative renewable-based options. Here, this study investigates an earth-abundant ternary metal nitride (i.e., Co 2 Mo 3 N) catalyst to develop a renewable-based NH 3 synthesis approach, utilizing an energy-efficient microwave-assisted route. Using a combination of spectroscopic and catalytic measurements coupled with surface analysis techniques, Co 2 Mo 3 N was evaluated as a stable and efficient NH 3 synthesis catalyst. Results presented here demonstrate NH 3 synthesis on Co 2 Mo 3 N at ~420 °C and ambient pressure yield ~0.7 mmolNH3.g cat -1 .h -1 and up to ~12 mmol NH3 .g cat -1 .h -1 at 28 bar under microwave irradiation. Co 2 Mo 3 N displayed an activation energy of ~72 kJ.mol -1 and yielded NH 3 following first-order kinetics with respect to both H 2 and N 2 . These studies illustrate the potential of using this catalyst for a sustainable, cost-effective, and environmentally friendly approach to producing NH 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Synthesis-dependent properties of barlowite and Zn-substituted barlowite

The mineral barlowite, Cu4(OH)6FBr, has been the focus of recent attention due to the possibility of substituting the interlayer Cu2+ site with non-magnetic ions to develop new quantum spin liquid materials. We re-examine previous methods of synthesizing barlowite and describe a novel hydrothermal synthesis method that produces large single crystals of barlowite and Zn-substituted barlowite (Cu3ZnxCu1–x(OH)6FBr). The two synthesis techniques yield barlowite with indistinguishable crystal structures and spectroscopic properties at room temperature; however, the magnetic ordering temperatures differ by 4 K, and the thermodynamic properties are clearly different. The dependence of properties upon synthetic conditions implies that the defect chemistry of barlowite and related materials is complex and significant. Zn-substituted barlowite exhibits a lack of magnetic order down to T = 2 K, characteristic of a quantum spin liquid, and we provide a synthetic route towards producing large crystals suitable for neutron scattering.

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

Building workflows for an interactive human-in-the-loop automated experiment (hAE) in STEM-EELS

Exploring the structural, chemical, and physical properties of matter on the nano- and atomic scales has become possible with the recent advances in aberration-corrected electron energy-loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). However, the current paradigm of STEM-EELS relies on the classical rectangular grid sampling, in which all surface regions are assumed to be of equal a priori interest. However, this is typically not the case for real-world scenarios, where phenomena of interest are concentrated in a small number of spatial locations, such as interfaces, structural and topological defects, and multi-phase inclusions. One of the foundational problems is the discovery of nanometer- or atomic-scale structures having specific signatures in EELS spectra. Herein, we systematically explore the hyperparameters controlling deep kernel learning (DKL) discovery workflows for STEM-EELS and identify the role of the local structural descriptors and acquisition functions in experiment progression. In agreement with the actual experiment, we observe that for certain parameter combinations the experiment path can be trapped in the local minima. We demonstrate the approaches for monitoring the automated experiment in the real and feature space of the system and knowledge acquisition of the DKL model. Based on these, we construct intervention strategies defining the human-in-the-loop automated experiment (hAE). This approach can be further extended to other techniques including 4D STEM and other forms of spectroscopic imaging. The hAE library is available on Github at https://github.com/utkarshp1161/hAE/tree/main/hAE.

Pratiush, Utkarsh [Univ. of Tennessee, Knoxville, ↗
DOE OSTI2021

SDSS-IV MaNGA: drivers of stellar metallicity in nearby galaxies

The distribution of stellar metallicities within and across galaxies is an excellent relic of the chemical evolution across cosmic time. Here we present a detailed analysis of spatially resolved stellar populations based on >2.6 million spatial bins from 7439 nearby galaxies in the Sloan Digital Sky Survey-IV (SDSS-IV) Mapping Nearby Galaxies at APO (MaNGA) survey. To account for accurate inclination corrections, we derive an equation for morphology-dependent determination of galaxy inclinations. Our study goes beyond the well-known global mass–metallicity relation and radial metallicity gradients by providing a statistically sound exploration of local relations between stellar metallicity [Z/H], stellar surface mass density Σ ⋆ , and galactocentric distance in the global mass–morphology plane. We find a significant resolved mass density–metallicity relation rΣ ⋆ ZR for galaxies of all types and masses above 10 9.8 M ⊙ ⁠. Different radial distances make an important contribution to the spread of the relation. Particularly, in low- and intermediate-mass galaxies, we find that at fixed Σ ⋆ metallicity increases with radius independently of morphology. For high masses, this radial dependence is only observed in high Σ ⋆ regions of spiral galaxies. This result calls for a driver of metallicity, in addition to Σ ⋆ that promotes chemical enrichment in the outer parts of galaxies more strongly than in the inner parts. We discuss gas accretion, outflows, recycling, and radial migration as possible scenarios.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Magnetic Field Strength from Turbulence Theory. I. Using Differential Measure Approach

The mean plane-of-sky magnetic field strength is traditionally obtained from the combination of polarization and spectroscopic data using the Davis–Chandrasekhar–Fermi (DCF) technique. However, we identify the major problem of the DCF technique to be its disregard of the anisotropic character of MHD turbulence. On the basis of the modern MHD turbulence theory we introduce a new way of obtaining magnetic field strength from observations. Unlike the DCF technique, the new technique uses not the dispersion of the polarization angle and line-of-sight velocities, but increments of these quantities given by the structure functions. To address the variety of astrophysical conditions for which our technique can be applied, we consider turbulence in both media with magnetic pressure higher than the gas pressure, corresponding, e.g., to molecular clouds, and media with gas pressure higher than the magnetic pressure, corresponding to the warm neutral medium. We provide general expressions for arbitrary admixtures of Alfvén, slow, and fast modes in these media and consider in detail particular cases relevant to diffuse media and molecular clouds. We successfully test our results using synthetic observations obtained from MHD turbulence simulations. We demonstrate that our differential measure approach, unlike the DCF technique, can be used to measure the distribution of magnetic field strengths, can provide magnetic field measurements with limited data, and is much more stable in the presence of induced large-scale variations of nonturbulent nature. Furthermore, our study uncovers the deficiencies of earlier DCF research.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

DESI-253.2534+26.8843: A New Einstein Cross Spectroscopically Confirmed with Very Large Telescope/MUSE and Modeled with GIGA-Lens

Gravitational lensing provides unique insights into astrophysics and cosmology, including the determination of galaxy mass profiles and constraining cosmological parameters. We present spectroscopic confirmation and lens modeling of the strong lensing system DESI-253.2534+26.8843, discovered in the Dark Energy Spectroscopic Instrument (DESI) Legacy Imaging Surveys data. This system consists of a massive elliptical galaxy surrounded by four blue images forming an Einstein Cross pattern. We obtained spectroscopic observations of this system using the Multi Unit Spectroscopic Explorer on ESO's Very Large Telescope and confirmed its lensing nature. The main lens, which is the elliptical galaxy, has a redshift of z L1 = 0.636 ± 0.001, while the spectra of the background source images are typical of a starburst galaxy and have a redshift of z s = 2.597 ± 0.001. Additionally, we identified a faint galaxy foreground of one of the lensed images, with a redshift of z L2 = 0.386. We employed the GIGA-Lens modeling code to characterize this system and determined the Einstein radius of the main lens to be ${\theta }_{{\rm{E}}}=2\buildrel{\prime\prime}\over{.} {520}_{-0.031}^{+0.032}$, which corresponds to a velocity dispersion of σ = 379 ± 2 km s –1 . Our study contributes to a growing catalog of this rare kind of strong lensing system and demonstrates the effectiveness of spectroscopic integral field unit observations and advanced modeling techniques in understanding the properties of these systems.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Infrared spectra of group III A metal oxides

The measurement of infrared frequencies of metal-oxygen species which could be formed in the matrix and to investigate with an oxygen-18 enrichment study the controversy on the vibrational assignments for the suboxide. Several new molecules, Al3O2, Ga3O, In3O, In4O2, IntaO, IntaO2, and In2WO4, were found by mass spectrometric sampling to exist in extremely minor concentrations in the vapor phase. The latter three species were formed by reaction with the crucible materials and were unimportant for an infrared analysis. The infrared spectroscopic measurements were obtained by the matrix isolation technique of molecular beam sampling. The MO2 species were formed by direct reaction between metal and O2 in the matrix. A C2v structure and an O-M-O bond angle near 40 deg was favored for these molecules by analogy with a similar investigation of the alkali metals. The vibrational frequencies which were determined are given.

Lynch, D. A., Jr.↗
NASA NTRS1979

Nondispersive spectroscopy of celestial X-ray sources

The spectroscope aboard the Einstein Observatory which utilizes nondispersive techniques is presented. Examples of kinds of thermal and nonthermal features that can be seen as well as the possibility of seeing small traces of thermal features in either much higher temperature objects or nonthermal objects are considered.

Holt, S. S.↗
NASA NTRS1987

The production of low-energy neutral oxygen beams by grazing-incidence neutralization

The Vanderbilt University neutral oxygen facility produces beams of low-energy neutral oxygen atoms by means of grazing-incidence collisions between ion beams and metal surfaces. Residual ions are reflected by applied electric fields. This method can utilize initial ion beams of either O(+) or O2(+) since a very large percentage of molecular oxygen ions are dissociated when they undergo grazing-incidence neutralization. The method of neutralization is applicable to low-energy beams and to all ions. Particular emphasis is on O and N2 beams for simulation of the low Earth orbit space environment. Since the beam is a pure O-neutral beam and since measurements of the interaction of the beam with solid surfaces are made spectroscopically, absolute reaction rates can be determined. The technique permits the beams to be used in conjunction with electron and photon irradiation for studies of synergistic effects. Comparisons of optical spectra of Kapton excited by 2.5-keV O, O(+), and O2(+) show significant differences. Optical spectra of Kapton excited by neutral oxygen beams of less than 1 keV have been recorded.

Albridge, R. G.↗
NASA NTRS1987

Electrical properties of polyimides containing a near-surface deposit of silver

Films containing a surface or near-surface deposit of palladium, gold or copper metal as well as tin, cobalt, copper, or lithium oxides have been prepared by dissolving appropriate metal salts into poly(amide-acid)/N,N-dimethylacetamide solutions and curing the solvent cast films to temperatures up to 300 C. This preparation technique has been extended to evaluate the thermal, spectroscopic, and electrical characteristics of condensation polyimide films modified with silver nitrate. A near-surface deposit of metallic silver results but the reflective surface has high electrical resistivity (sheet resistivity) due to a polymer coating or overlayer above the metal. Details pertaining to the silver nitrate modified condensation polyimides are presented. Also, the applicability of the structural model and electrical model previously proposed for the cobalt oxide system are assessed.

Rancourt, J. D.↗
NASA NTRS2000

MACS, An Instrument, and a Methodology for Simulations and Global Measurements of the Coronal Electron Temperature and the Solar Wind Velocity on the Solar Corona

The determination of the radial and latitudinal temperature and wind profiles of the solar corona is of great importance in understanding the coronal heating mechanism and the dynamics of coronal expansion. Cram presented the theory for the formation of the K-coronal spectrum and identified two important observations. He observed the existence of temperature sensitive anti-nodes at certain wavelengths in the theoretical K-coronal spectra. The anti-nodes are separated by temperature-insensitive nodes. Remarkably, Cram showed that the wavelengths of the nodes and anti-nodes are almost independent of altitude above the solar limb. Because of these features, Cram suggested that the intensity ratios at two anti-nodes could be used as a diagnostic of the electron temperature in the K-corona. Based on this temperature diagnostic technique prescribed by Cram a slit-based spectroscopic study was performed by Ichimoto et al. on the solar corona in conjunction with the total solar eclipse of 3 Nov 1994 in Putre, Chile to determine the temperature profile of the solar corona. In this thesis Cram's theory has been extended to incorporate the role of the solar wind in the formation of the K-corona, and we have identified both temperature and wind sensitive intensity ratios. The instrument, MACS, for Multi Aperture Coronal Spectrometer, a fiber optic based spectrograph, was designed for global and simultaneous measurement of the thermal electron temperature and the solar wind velocity in the solar corona. The first ever experiment of this nature was conducted in conjunction with the total solar eclipse of 11 Aug 1999 in Elazig, Turkey. In this instrument one end of each of twenty fiber optic tips were positioned in the focal plane of the telescope in such a way that we could observe conditions simultaneously at many different latitudes and two different radial distances in the solar corona. The other ends of the fibers were vertically aligned and placed at the primary focus of the collimating lens of the spectrograph to obtain simultaneous and global spectra on the solar corona. By isolating the K-coronal spectrum from the spectrum recorded by each fiber the temperature and the wind sensitive intensity ratios were calculated to obtain simultaneous and global measurements of the thermal electron temperature and the solar wind velocity. We were successful in obtaining reliable estimates of the coronal temperature at many positions in the corona. This is the first time that simultaneous measurements of coronal temperatures have been obtained at so many points. However due to instrumental scattering encountered during observations, reliable estimates of the wind velocity turned out to be impossible to obtain. Although remedial measures were taken prior to observation, this task proved to be difficult owing to the inability to replicate the conditions expected during an eclipse in the laboratory. The full extent of the instrumental scattering was apparent only when we analyzed the observational sequence. Nevertheless the experience obtained from this very first attempt to simultaneously and globally measure both the wind velocity and the temperature on the solar corona have provided valuable information to conduct any future observations successfully.

Reginald, Nelson L.↗