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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Surface Hydration and Hydroxyl Configurations of Gibbsite and Boehmite Nanoplates

Discontinuation of the bulk structure at the interface between metal oxide particles and water leads to altered bonding characteristics and unique facet-dependent molecular environments. Surface hydration and consequent hydroxylation adds further complexity to the interface, details that for metal (oxy)hydroxides are especially difficult to isolate from the background signal of bulk structural hydroxyls. Here we probe for the first time the hydroxylation and hydration structures on basal surfaces of gibbsite (?-Al(OH)3) and boehmite (?-AlOOH) nanoplates at ambient conditions, using the interface-sensitive technique vibrational sum frequency generation spectroscopy (VSFG). Hydroxyl stretching modes at the interfaces with adsorbed water layers compared directly to Raman and infrared bulk modes show that while gibbsite surface frequencies were sharp and nearly identical to those in the bulk, boehmite surface hydroxyls displayed a very different broad spectrum of states. Ab initio molecular dynamics simulations of both basal surfaces with and without hydration waters reveal that gibbsite surface hydroxyls interact only weakly with overlying hydration waters remaining essentially unperturbed, whereasthose on boehmite can interact more strongly facilitated by higher configurational degrees of freedom at the interface. The findings clearly unveil substantial differences in the hydrated interfacial dynamics of these two otherwise similar materials, with implications for their interfacial chemistry and wettability.

Sassi, Michel JPC↗
NASA NTRS1995

The Ultraviolet Spectrum of the Jovian Dayglow

The ultraviolet spectra of molecular hydrogen H2 and HD due to solar fluorescence and photoelectron excitation are calculated and compared with the Jovian equatorial dayglow spectrum measured at 3 A resolution at solar maximum. The dayglow emission is accounted for in both brightness and spectral shape by the solar fluorescence and photoelectron excitation and requires no additional energy source. The emission is characterized by an atmospheric temperature of 530 K and an H2 column density of 10(exp 20) cm(exp -2). The dayglow spectrum contains a cascade contribution to the Lyman band emission from high-lying E and F states. Its relative weakness at short wavelengths is due to both self-absorption by H2 and absorption by CH4. Strong wavelength coincidences of solar emission lines and absorption lines of H2 and HD produce unique line spectra which can be identified in the dayglow spectrum. The strongest fluorescence is due to absorption of the solar Lyman-beta line at 1025.72 A by the P(1) line of the (6, 0) Lyman band of H2 at 1025.93 A. The fluorescence lines due to absorption of the solar O 6 line at 1031.91 A by vibrationally excited H2 via the Q(3) line of the (1, 1) Werner band at 1031.86 A are identified. The fluorescence lines provide a sensitive measure of the atmospheric temperature. There occurs an exact coincidence of the solar O 6 line at 1031.91 A and the R(0) line of the (6, 0) Lyman band of HD at 1031-91 A, but HD on Jupiter is difficult to detect due to the dominance of the H2 emission where the HD emission is particularly strong. Higher spectral resolution and higher sensitivity may make possible such a detection. The high resolution (0.3 A) spectra of H2 and HD are presented to stimulate search for the HD on Jupiter with the Hubble Space Telescope.

Liu, Weihong↗
NASA NTRS2001

High Resolution 4.7 Micron Keck/NIRSPEC Spectra of Protostars: Ices and Infalling Gas in the Disk of L1489 IRS - 1

We explore the infrared M band (4.7 micron) spectrum of the class I protostar L1489 IRS in the Taurus Molecular Cloud. This is the highest resolution wide coverage spectrum at this wavelength of a low mass protostar observed to date (R =25,000; (Delta)v =12 km s(exp -1). A large number of narrow absorption lines of gas phase (12)CO, (13)CO, and C(sup 18)O are detected, as well as a prominent band of solid (12)CO. The gas phase (12)CO lines have red shifted absorption wings (up to 100 km s(exp -1)), which likely originate from warm disk material falling toward the central object. Both the isotopes and the extent of the (12)CO line wings are successfully fitted with a contracting disk model of this evolutionary transitional object. This shows that the inward motions seen in millimeter wave emission lines continue to within approx. 0.1 AU from the star. The amount of high velocity infalling gas is however overestimated by this model, suggesting that only part of the disk is infalling, e.g. a hot surface layer or hot gas in magnetic field tubes. The colder parts of the disk are traced by the prominent CO ice band. The band profile results from CO in 'polar' ices (CO mixed with H2O), and CO in 'apolar' ices. At the high spectral resolution, the 'apolar' component is, for the first time, resolved into two distinct components, likely due to pure CO and CO mixed with CO2, O2 and/or N2. The ices have probably experienced thermal processing in the upper disk layer traced by our pencil absorption beam: much of the volatile 'apolar' ices has evaporated, the depletion factor of CO onto grains is remarkably low (approx. 7%), and the CO2 traced in the CO band profile was possibly formed energetically. This study shows that high spectral resolution 4.7 micron observations provide important and unique information on the dynamics and structure of protostellar disks and the origin and evolution of ices in these disks.

Boogert, A. C. A.↗
DOE OSTI2026

Classifying biophysical subpopulations of insulin secretory granules using quantitative whole-cell structure analysis

Pancreatic beta cells contain insulin secretory granules (ISGs), organelles where proinsulin is converted into insulin. As ISGs mature, they undergo extensive biophysical remodeling, producing a spectrum of subpopulations with heterogeneous molecular and spatial characteristics. However, systematic methods to define ISG subpopulations remain underdeveloped. To address this gap in knowledge, we employed soft X-ray tomography (SXT), which can quantitatively measure the biochemical density of ISGs within whole beta cells. Using unsupervised clustering, we classified subpopulations based on molecular density, size, and spatial positioning. Across different insulin secretory stimuli, we observed shifts toward mature and releasable subtypes, demonstrating that exogenous signals can dynamically remodel ISG subpopulation distributions. We extended this methodology to primary beta cells characterized using volume electron microscopy (vEM). Integrating subpopulations from SXT and vEM uncovered insights inaccessible by a single method in isolation. This strategy establishes a framework for defining therapeutic approaches aimed at enriching physiologically beneficial ISG subpopulations.

dense-core granules↗
DOE OSTI2023

Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics

Despite the increasing availability of tandem mass spectrometry (MS/MS) community spectral libraries for untargeted metabolomics over the past decade, the majority of acquired MS/MS spectra remain uninterpreted. To further aid in interpreting unannotated spectra, we created a nearest neighbor suspect spectral library, consisting of 87,916 annotated MS/MS spectra derived from hundreds of millions of MS/MS spectra originating from published untargeted metabolomics experiments. Entries in this library, or “suspects,” were derived from unannotated spectra that could be linked in a molecular network to an annotated spectrum. Annotations were propagated to unknowns based on structural relationships to reference molecules using MS/MS-based spectrum alignment. We demonstrate the broad relevance of the nearest neighbor suspect spectral library through representative examples of propagation-based annotation of acylcarnitines, bacterial and plant natural products, and drug metabolism. Our results also highlight how the library can help to better understand an Alzheimer’s brain phenotype. The nearest neighbor suspect spectral library is openly available for download or for data analysis through the GNPS platform to help investigators hypothesize candidate structures for unknown MS/MS spectra in untargeted metabolomics data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Geometry optimizations with spinor-based relativistic coupled-cluster theory

Development of analytic gradients for relativistic coupled-cluster singles and doubles augmented with a non-iterative triples [CCSD(T)] method using an all-electron exact two-component Hamiltonian with atomic mean-field spin–orbit integrals (X2CAMF) is reported. This enables efficient CC geometry optimizations with spin–orbit coupling included in orbitals. Here, the applicability of the implementation is demonstrated using benchmark X2CAMF-CCSD(T) calculations of equilibrium structures and harmonic vibrational frequencies for methyl halides, CH 3 X (X = Br, I, and At), as well as calculations of rotational constants and infrared spectrum for RaSH+, a radioactive molecular ion of interest to spectroscopic study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1968

The spectrum of the ultraviolet aurora.

UV auroral spectrum atomic oxygen, nitrogen and molecular nitrogen electron impact excited emission calculations compared to rocket observations

Barth, C. A.↗
NASA NTRS1971

An application of artificial intelligence to the interpretation of mass spectra.

Description of the DENDRAL (Dendritic Algorithm) project, the objectives of which were to base the computer program on an alogorithm that generates an exhaustive, nonredundant list of all the structural isomers of a given chemical composition, and to devise a computer program that would perform an organic structure determination, given a molecular formula and a mass spectrum. This program is called 'Heuristic DENDRAL' and it operates by using the known structure/spectrum correlations to constrain the DENDRAL isomer generator to produce a single isomer for that composition. The collaboration of chemists and computer scientists has produced a tool of some practical utility from the chemical viewpoint, and an interesting program from the viewpoint of artificial intelligence.

Buchanan, B. G.↗
NASA NTRS1973

Methane absorption in the Jovian atmosphere. II - Absorption line formation.

Observational tests of three models for line formation in the Jovian atmosphere have recently been completed by Bergstralh (1972). The observational material is described and the results of the tests are reported. The characteristics of a reflecting-layer model (RLM) are discussed, giving attention to the rotational temperature and methane abundance. The properties of scattering models are also examined, taking into account a homogeneous scattering layer model and an inhomogeneous scattering layer model. It is found that the RLM is quite satisfactory in some respects for interpreting molecular absorption bands in the spectrum of Jupiter.

Bergstralh, J. T.↗
NASA NTRS1979

H2 emission in the solar atmosphere

New identifications of emission lines of molecular hydrogen in the EUV spectrum of sunspots are reported. The spectra were obtained during the first and second flights of the Naval Research Laboratory's High Resolution Telescope and Spectrograph (HRTS). While most of the lines originate in the Lyman bands, fluorescence from the Werner bands has been found for the first time in the solar atmosphere. H2 fluorescent emission has also been identified in the spectra of a solar flare observed with NRL's normal incidence spectrograph on Skylab. Column densities for H2 are derived from intensities of lines in the sunspot spectra.

Bartoe, J.-D. F.↗
NASA NTRS1979

Extreme ultraviolet observations from Voyager 1 encounter with Jupiter

Observations of the optical extreme ultraviolet spectrum of the Jupiter planetary system during the Voyager 1 encounter have revealed previously undetected physical processes of significant proportions. Bright emission lines of S(+2), S(+3), O(+2) indicating an electron temperature of 100,000 K have been identified in preliminary analyses of the Io plasma torus spectrum. Strong auroral atomic and molecular hydrogen emissions have been observed in the polar regions of Jupiter near magnetic field lines that map the torus into the atmosphere of Jupiter. The observed resonance scattering of solar hydrogen Lyman alpha by the atmosphere of Jupiter and the solar occultation experiment suggest a hot thermosphere (greater than or equal to 1000 K) with a large atomic hydrogen abundance. A stellar occultation by Ganymede indicates that its atmosphere is at most an exosphere.

Broadfoot, A. L.↗
NASA NTRS1980

Star formation in IC 1848 A

Recent far-infrared photometric and near-infrared spectroscopic observations of IC 1848 A/W5 East are reported. The source appears to be excited by a star of spectral type near B0, which can explain the far-infrared luminosity, 2 micron spectrum, radio continuum, and radio molecular observations. Although this star appears surrounded by a local very compact H II region, the density over a large scale is relatively low. This puts constraints on models for the formation of this star.

Thronson, H. A., Jr.↗
NASA NTRS1985

Space shuttle ram glow: Implication of NO2 recombination continuum

The ram glow data gathered to data from imaging experiments on space shuttle suggest the glow is a continuum (within 34 angstrom resolution); the continuum shape is such that the peak is near 7000 angstroms decreasing to the blue and red, and the average molecular travel leading to emission after leaving the surface is 20 cm (assuming isotropic scattering from the surface). Emission continuum is rare in molecular systems but the measured spectrum does resemble the laboratory spectrum of NO2 (B) recombination continuum. The thickness of the observed emission is consistent with the NO2 hypothesis given an exit velocity of approx. 2.5 km/sec (1.3 eV) which leaves approx. 3.7 eV of ramming OI energy available for unbonding the recombined NO2 from the surface. The NO2 is formed in a 3-body recombination of OI + NO + m = NO2 + m where OI originates from the atmosphere and NO is chemically formed on the surface from atmospheric NI and OI. The spacecraft surface then acts as the n for the reaction: Evidence exists from orbital mass spectrometer data that the NO and NO2 chemistry described in this process does occur on surfaces of spectrometer orifices in orbit. Surface temperature effects are likely a factor in the NO sticking efficiency and, therefore, glow intensities.

Swenson, G. R.↗
NASA NTRS1990

The microwave spectrum of the AlO radical

The rotational spectrum of the aluminum monoxide radical in the ground electronic state X 2Sigma(+) was observed in the millimeter- and submillimeter-wave region. Aluminum monoxide radicals were generated directly in a flow reactor absorption cell by the reaction of N2O with aluminum vaporized from a high-temperature crucible. The observed spectrum was analyzed to yield molecular constants including the rotational constant, centrifugal distortion constant, spin-rotation interaction constant, magnetic hyperfine interaction constants, and nuclear quadrupole coupling constant.

Yamada, Chikashi↗
NASA NTRS1992

Experimental study and improved modeling of high-temperature air radiation

Spectral emission measurements were conducted in an atmospheric pressure air plasma. The thermodynamic state of the plasma was determined to be close to local thermodynamic equilibrium (LTE), and the temperature profile was measured. The spectrum emitted by the plasma over the range 2,000 to 8,000 A was recorded and calibrated. This spectrum comprises the major radiating molecular bands and atomic lines in air, and is therefore proposed as a benchmark to test radiative calculations. A comparison of these results with the predictions of the NEQAIR code induced several modeling improvements in the code. In particular, radiative transition probabilities and spectroscopic constants were updated, and additional band systems of NO (NO Delta, Epsilon, Beta prime and Gamma prime) were included. Since the C state from which the NO Delta transition originates is predissociated, a simplified collision-predissociation model for this state was added to the code. These changes are presented, and their effect discussed.

Laux, Christophe O.↗
NASA NTRS1992

Cool stars, stellar systems, and the sun; Proceedings of the 7th Cambridge Workshop, Tucson, AZ, Oct. 9-12, 1991

Consideration is given to HST observations of late-type stars, molecular absorption in the UV spectrum of Alpha Ori, EUV emission from late-type stars, Rosat observations of the Pleiades cluster, a deep ROSAT observation of the Hyades cluster, optical spectroscopy detected by EXOSAT, stellar photospheric convection, a structure of the solar X-ray corona, magnetic surface images of the BY Dra Star HD 82558, a Zebra interpretatin of BY Dra stars, optical flares on II Peg, a low-resolution spectroscopic survey of post-T tauri candidates, millimeter and sub-millimeter emission from flare stars, and activity in tidally interacting binaries. Attention is also given to modeling stellar angular momentum evolution, extended 60-micron emission from nearby Mira variables, the PANDORA atmosphere program, the global properties of active regions, oscillations in a stratified atmosphere, lithium abundances in northern RS CVn binaries, a new catalog of cool dwarf stars, the Far UV Spectrograph Explorer, and development of reflecting coronagraphs.

Giampapa, Mark S.↗
NASA NTRS2006

Data Needs for Stellar Atmosphere and Spectrum Modeling

The main data need for stellar atmosphere and spectrum modeling remains atomic and molecular transition data, particularly energy levels and transition cross-sections. We emphasize that data is needed for bound-free (b - f) as well as bound-bound (b - b), and collisional as well as radiative transitions. Data is now needed for polyatomic molecules as well as atoms, ions, and diatomic molecules. In addition, data for the formation of, and extinction due to, liquid and solid phase dust grains is needed. A prioritization of species and data types is presented, and gives emphasis to Fe group elements, and elements important for the investigation of nucleosynthesis and Galactic chemical evolution, such as the -elements and n-capture elements. Special data needs for topical problems in the modeling of cool stars and brown dwarfs are described.

Short, C. I.↗
NASA NTRS1993

Magnetic Field Structure in Monoceros R2

For some time now it has been suspected that magnetic fields play a major role in determining the mass spectrum of stars formed in molecular clouds. Theoretical models of protostellar evolution in a quiescent environment invoke magnetic fields as one form of cloud support and one which has a decisive effect on the minimum stellar mass formed (cf. Shu, Adams and Lizano 1987; Shu et al. 1988). The magnetic field also might act as an angular momentum dampening mechanism---a vital requirement for gravitational collapse and subsequent star formation (Gillis, Mestel and Paris 1974; Mouschovias 1978). Empirical evidence of the contribution of magnetic fields to the total energetics of molecular clouds comes from analysis of Zeeman splitting of OH absorption and thermal emission lines originating from dense (n greater than 10^4 cm^(-3)) cloud cores (Myers and Goodman 1988; Heiles et al. 1991, and references therein)...

Goldsmith, P.F.↗