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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Theoretical Near-IR Spectra for Surface Abundance Studies of Massive Stars

We present initial results of a study of abundance and mass loss properties of O-type stars based on theoretical near-IR spectra computed with state-of-the-art stellar atmosphere models. The James Webb Space Telescope (JWST) will be a powerful tool to obtain high signal-to-noise ratio near-IR (1-5 micron) spectra of massive stars in different environments of local galaxies. Our goal is to analyze model near-IR spectra corresponding to those expected from NIRspec on JWST in order to map the wind properties and surface composition across the parameter range of 0 stars and to determine projected rotational velocities. As a massive star evolves, internal coupling, related mixing, and mass loss impact its intrinsic rotation rate. These three parameters form an intricate loop, where enhanced rotation leads to more mixing which in turn changes the mass loss rate, the latter thus affecting the rotation rate. Since the effects of rotation are expected to be much more pronounced at low metallicity, we pay special attention to models for massive stars in the the Small Magellanic Cloud. This galaxy provides a unique opportunity to probe stellar evolution, and the feedback of massive stars on galactic evol.ution in conditions similar to the epoch of maximal star formation. Plain-Language Abstract: We present initial results of a study of abundance and mass loss properties of massive stars based on theoretical near-infrared (1-5 micron) spectra computed with state-of-the-art stellar atmosphere models. This study is to prepare for observations by the James Webb Space Telescope.

Sonneborn, George↗
NASA NTRS2019

Quantifying Acetaldehyde in Astronomical Ices and Laboratory Analogues: IR Spectra, Intensities, 13C Shifts, and Radiation Chemistry

Acetaldehyde is of interest to astrochemists for its relevance to both interstellar and cometary chemistry, but little infrared (IR) spectral data have been published for the solid phases of this compound. Here we present IR spectra of three forms of solid acetaldehyde, with spectra for one form being published for the first time. Direct measurements of band strengths and absorption coefficients also are reported for the first time for amorphous aldehyde, the form of greatest interest for astrochemical work. An acetaldehyde band strength at 1350 cm1 that has been used as a reference for about 20 yr is seen to be in error by about 80 per cent when compared to the direct measurements presented here. Spectra and peak positions also are presented for H13C(O)13CH3, and then used for the first identification of ketene as a radiation product of solid acetaldehyde.

Hudson, Reggie L.↗
NASA NTRS2007

Interpretation of the Near-IR Spectra of the Kuiper Belt Object

Visible and near-IR observations of the Kuiper Belt Object (136472) 2005 FY(9) have indicated the presence of unusually long (1 cm or more) optical path lengths in a layer of methane ice. Using microphysical and radiative transfer modeling, we show that even at the frigid temperatures in the outer reaches of the solar system, a slab of low porosity methane ice can indeed form by pressureless sintering of micron-sized grains, and it can qualitatively reproduce the salient features of the measured spectra. A good semiquantitative match with the near-IR spectra can be obtained with a realistic slab model, provided the spectra are scaled to a visible albedo of 0.6, at the low end of the values currently estimated from Spitzer thermal measurements. Consistent with previous modeling studies, matching spectra scaled to higher albedos requires the incorporation of strong backscattering effects. The albedo may become better constrained through an iterative application of the slab model to the analysis of the thermal measurements from Spitzer and the visible/near-IR reflectance spectra. The slab interpretation offers two falsifiable predictions (1) Absence of an opposition surge, which is commonly attributed to the fluffiness of the optical surface. This prediction is best testable with a spacecraft, as Earth-based observations at true opposition will not be possible until early next century. (2) Unlikelihood of the simultaneous occurrence of very long spectroscopic path lengths in both methane and nitrogen ice on the surface of any Kuiper Belt Object, as the more volatile nitrogen would hinder densification in methane ice.

Eluszkiewicz, Janusz↗
NASA NTRS2010

Mid-IR Spectra of HED Meteorites and Synthetic Pyroxenes: Reststrahlen Features (9-12 micron)

In an earlier study. Hamilton (2000) mapped the behavior of the 9-12 micron reststrahlen structures with composition in a suite of primarily natural terrestrial pyroxenes. Here we examine the same set of reststrahlen features in the spectra of diogenites and eucrites and place them in the context of the terrestrial samples and of a suite of well-characterized synthetic pyroxenes. The results will be useful to the interpretation of mid-IR spectra of 4 Vesta and other basaltic asteroids.

Lim, Lucy F.↗
NASA NTRS1997

Mid-IR Spectra Herbig Ae/Be Stars

Herbig Ae/Be stars are intermediate mass pre-main sequence stars, the higher mass analogues to the T Tauri stars. Because of their higher mass, they are expected form more rapidly than the T Tauri stars. Whether the Herbig Ae/Be stars accrete only from collapsing infalling envelopes or whether accrete through geometrically flattened viscous accretion disks is of current debate. When the Herbig Ae/Be stars reach the main sequence they form a class called Vega-like stars which are known from their IR excesses to have debris disks, such as the famous beta Pictoris. The evolutionary scenario between the pre-main sequence Herbig Ae/Be stars and the main sequence Vega-like stars is not yet revealed and it bears on the possibility of the presence of Habitable Zone planets around the A stars. Photometric studies of Herbig Ae/Be stars have revealed that most are variable in the optical, and a subset of stars show non-periodic drops of about 2 magnitudes. These drops in visible light are accompanied by changes in their colors: at first the starlight becomes reddened, and then it becomes bluer, the polarization goes from less than 0.1 % to roughly 1% during these minima. The theory postulated by V. Grinnin is that large cometary bodies on highly eccentric orbits occult the star on their way to being sublimed, for systems that are viewed edge-on. This theory is one of several controversial theories about the nature of Herbig Ae/Be stars. A 5 year mid-IR spectrophotometric monitoring campaign was begun by Wooden and Butner in 1992 to look for correlations between the variations in visible photometry and mid-IR dust emission features. Generally the approximately 20 stars that have been observed by the NASA Ames HIFOGS spectrometer have been steady at 10 microns. There are a handful, however, that have shown variable mid-IR spectra, with 2 showing variations in both the continuum and features anti-correlated with visual photometry, and 3 showing variations in the emission features only while the continuum level remained unchanged. The first 2 stars mentioned probably have reprocessing envelopes. The other 3 stars gives important clues to the controversy over the geometry of the gas and dust around these pre-main sequence stars: the steady underlying 10 microns continuum and variable features indicates that an optically thick continuum probably arising from an accretion disk is decoupled from the optically thin emission features which may arise in a disk atmosphere. Bernadette Rodgers has joined this monitoring campaign in the near-IR using GRIMII with the goal of detecting variations in the hot dust continuum and the gas density in the dense accretion region close to these stars.

Wooden, Diane↗
DOE OSTI2026

Low-cost calculation and analysis of 2D IR spectra of model diiron trinitrosyl complexes in the NO stretch region with vibrational perturbation theory

Two-dimensional infrared spectroscopy offers unique capabilities for probing vibrational coupling in complex metal–ligand systems. In this paper, we combine two-dimensional infrared spectroscopy with vibrational perturbation theory to investigate vibrational coupling in a diiron trinitrosyl complex across three stable redox states. Although these systems are challenging for electronic structure methods, we demonstrate that key features of experimental 2D IR spectra can be accurately reproduced using reduced-dimensional anharmonic calculations with a small harmonic frequency scaling. Analysis reveals that N–O stretching modes maintain high locality across all redox states, with coupling patterns that directly reflect variations in Fe–N bond strength. Using curvilinear coordinate analysis, we demonstrate these differences result from systematic changes in cubic anharmonic force constants rather than mode delocalization. Our results establish N–O stretches as sensitive probes of metal–ligand bonding strength, expanding the toolkit for studying biologically relevant nitrosyl complexes.

Moran, Hayden A. [Texas A&M University, College St↗
NASA NTRS1987

Compositional information for the Moon: Some characteristics of current near-IR spectra (telescopic and laboratory)

For the last decade telescopic near infrared spectra have been obtained for small lunar areas. Such spectra, with the ground truth foundation from lunar samples, have been used extensively to address a multitude of problems in lunar science. Much of the near infrared spectral reflectance data from both laboratory and telescopic measurements have recently been compiled in comparable formats and an initial comparative assessment of the available data using selected spectral parameters has been made. The objective is to develop a framework for the systematics of lunar near-IR spectra in order to better interpret spectra of unknown materials in terms of useful compositional information. Each spectrum was first classified according to its general character then a variety of parameters sensitive to mineralogy and alteration products were measured for each spectrum: band width, band strength, absorption band center near 1 micron, band symmetry, continuum slope, etc. The telescopic and laboratory data sets are briefly described. The comparative analysis shows that a few well known lunar spectral properties are evident in both sets, such as the systematic variation in pyroxene composition between the highlands and the mare. However, an additional gabbroic component can be detected in many highland craters.

Pieters, Carle M.↗
NASA NTRS2000

IR Spectra and Bond Energies Computed Using DFT

The combination of density functional theory (DFT) frequencies and infrared (IR) intensities and experimental spectra is a very powerful tool in the identification of molecules and ions. The computed and measured isotopic ratios make the identification much more secure than frequencies and intensities alone. This will be illustrated using several examples, such as Mn(CO)n and Mn(CO)n-. The accuracy of DFT metal-ligand bond energies will also be discussed.

Bauschlicher, Charles↗
NASA NTRS2008

Spitzer IRS Spectra of Basaltic Asteroids: Preliminary Results

We present preliminary results of a Spitzer program to observe the 5.2--38 micron spectra of small basaltic asteroids using the Spitzer IRS (Infrared Spectrograph). Our targets include members of the dynamical family of the unique large differentiated asteroid 4 Vesta ("Vestoids"), four outer-main-belt basaltic asteroids whose orbits exclude them from originating on 4 Vesta, and the basaltic near-Earth asteroid (NEA) 4055 Magellan. We will compare the compositions and thermophysical properties of the non-Vestoid objects with those of the dynamical vestoids to provide insight on the extent of metal-silicate differentiation on planetsimals during the epoch of planet formation in the early Solar System. As of this writing, spectra of asteroids 10537 (1991 RY16) and 2763 Jeans have been returned. Analysis of these data are ongolng. Observations of 956 Elisa, 2653 Principia, 4215 Kamo, 7472 Kumakiri, and 1459 Magnya have been scheduled and are expected to be available by the time of the DPS meeting. NIR spectra and lightcurves o f the target asteroids are also being observed in support of this program.

Lim, Lucy F.↗
NASA NTRS2005

Disks in Transition in the Taurus Population: Spitzer IRS Spectra of GM Aurigae and DM Tauri

We presented Spitzer Infrared Spectrograph (IRS) observations of two objects of the Taurus population that show unambiguous signs of clea,ring in their inner disks. In one of the objects, DM Tau, the outer disk is truncated at 3 AU; this object is akin to another recently reported in Taurus, CoKu Tau/4, in that the inner disk region is free of small dust. Unlike CoKu Tau/4, however, this star is still accreting, so optically thin gas should still remain in the inner disk region. The other object, GM Aur, also accreting, has about 0.02 lunar masses of small dust in the inner disk region within about 5 AU, consistent with previous reports. However, the IRS spectrum clearly shows that the optically thick outer disk has an inner truncation at a much larger radius than previously suggested, of order 24 AU. These observations provide strong evidence for the presence of gaps in protoplanetary disks.

Calvet, N.↗
NASA NTRS2005

Retrieval of Atmospheric CO2 Column from Ground-based Near IR Spectra of the Sun

This grant has supported a graduate research assistant stipend for Zhonghua Yang, a geochemistry Ph.D. student at Caltech. In this project, we have significantly improved the retrieval of atmospheric column CO2 (and molecular oxygen) from ground-based, high resolution near-IR solar transmission spectra. This work has greatly benefited from interactions with Dr. Geoffrey Toon and Stan Sander of NASA's Jet Propulsion Laboratory and with James T. Randerson, University of California - Irvine. The results from this study are summarized in three publications, reprints of which are enclosed in with this report.

Wennberg, Paul↗
NASA NTRS1992

Theoretical IR spectra of ionized naphthalene

We report the results of a theoretical study of the effect of ionization on the IR spectrum of naphthalene, using ab initio molecular orbital theory. For that purpose we determined the structures, band frequencies, and intensities of neutral and positively ionized naphthalene. The calculated frequencies and intensities allowed an assignment of the most important bands appearing in the newly reported experimental spectrum of the positive ion. Agreement with the experimental spectrum is satisfactory enough to take into consideration the unexpected and important result that ionization significantly affects the intensities of most vibrations. A possible consequence on the interpretation of the IR interstellar emission, generally supposed to originate from polycyclic aromatic hydrocarbons (PAHs), is briefly presented.

Non-NASA Center↗
NASA NTRS2006

Decoding IR Spectra of Cosmic Ices and Organics in the Laboratory

Tremendous strides have been made in our understanding of interstellar material over the past twenty-five years thanks to significant developments in observational IR astronomy and dedicated laboratory experiments. Twenty-five years ago the composition of interstellar dust was largely guessed at. Today the composition of interstellar dust is reasonably well understood. In the diffuse interstellar medium (ISM) the dust population is mainly comprised of small grains of silicates and amorphous carbon. In dark molecular clouds, the birthplace of stars and planets, these cold refractory dust particles are coated with mixed molecular ices whose composition is reasonably well constrained. Lastly, the signature of carbon-rich polycyclic aromatic hydrocarbons (PAHs), shockingly large molecules by early interstellar chemistry standards, is widespread throughout the Universe. This extraordinary progress has been made possible by the close collaboration of laboratory experimentalists and theoreticians with IR astronomers using groundbased, air-borne, and orbiting telescopes.

Allamandola, Louis J.↗
NASA NTRS2015

Giant-Planet Chemistry: Ammonium Hydrosulfide (NH4SH), Its IR Spectra and Thermal and Radiolytic Stabilities

Here we present our recent studies of proton-irradiated and unirradiated ammonium hydrosulfide, NH4SH, a compound predicted to be an important tropospheric cloud component of Jupiter and other giant planets. We irradiated both crystalline and amorphous NH4SH at 10-160 K and used IR spectroscopy to observe and identify reaction products in the ice, specifically NH3 and long-chained sulfur-containing ions. Crystalline NH4SH was amorphized during irradiation at all temperatures studied with the rate being the fastest at the lowest temperatures. Irradiation of amorphous NH4SH at approximately 10-75 K showed that 60-80% of the NH4 + remained when equilibrium was reached, and that NH4SH destruction rates were relatively constant within this temperature range. Irradiations at higher temperatures produced different dose dependence and were accompanied by pressure outbursts that, in some cases, fractured the ice. The thermal stability of irradiated NH4SH was found to be greater than that of unirradiated NH4SH, suggesting that an irradiated giant-planet cloud precipitate can exist at temperatures and altitudes not previously considered.

Jupiter↗
NASA NTRS2017

IR Spectra and Properties of Solid Acetone, an Interstellar and Cometary Molecule

Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of (sup 13) C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73 percent error in previous work is identified and corrected.

ethers↗
NASA NTRS2017

IR Spectra and Properties of Solid Acetone, an Interstellar and Cometary Molecule

Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of 13C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73% error in previous work is identified and corrected.

IR spectroscopy, band strengths, astrochemistry, a↗
NASA NTRS1990

Hydrocarbon emission features in the IR spectra of warm supergiants

Observations in the 3-13 micron range are presented for two objects possessing the unidentified 21-micron feature, IRAS 22272 and IRAS 07134, which were obtained in the course of search for circumstellar aromatic hydrocarbon (PAH) emission bands. The 3.3 and 6.2 micron bands are attributed to circumstellar PAH molecules, and the 6-9 micron plateau and the 12- and 6.9-micron lines are attributed to larger, aromatic hydrocarbon clusters. These are the coolest stars known to exhibit the IR emission bands. The 21-micron feature is conjectured to also originate in a carbonaceous carrier.

Buss, R. H., Jr.↗