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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Theory of protostellar accretion disks

I will present an overview of the current paradigm for the theory of gaseous accretion disks around young stars. Protostellar disks form from the collapse of rotating molecular cloud cores. The disks evolve via outward angular momentum transport provided by several mechanisms: gravitational instabilities, thermal convective turbulence, and magnetic stresses. I will review the conditions under which these mechanisms are efficient and consistent with the observed disk evolutionary timescales of several million years. Time permitting, I will discuss outbursts in protostellar disks (FU Orionis variables), the effect of planet formation on disk structure, and the dispersal of remnant gas.

Ruden, S.↗
NASA NTRS1994

The early evolution of protostellar disks

We consider the origin and intital growth of the disks that form around protostars during the collapse of rotating molecular cloud cores. These disks are assumed to be inviscid and pressure free, and to have masses small compared to those of their central stars. We find that there exist three distinct components-an outer disk, in which shocked gas moves with comparable azimuthal and radical velocities; and inner disk, where material follows nearly circular orbits, but spirals slowly toward the star because of the drag exerted by adjacent onfalling matter, and a turbulent ring adjoining the first two regions. Early in the evolution, i.e., soon after infalling matter begins to miss the star, only the outer disk is present, and the total mass acceration rate onto the protostar is undiminished. Once the outer disk boundary grows to more than 2.9 times the stellar radius, first the ring, and then the inner disk appear. Thereafter, the radii of all three components expand as t(exp 3). The mass of the ring increase with time and is always 13% of the total mass that has fallen from the cloud. Concurrently with the buildup of the inner disk and ring, the accretion rate onto the star falls off. However, the protostellar mass continue to rise, asymptotically as t(exp 1/4). We calculated the radiated flux from the inner and outer disk components due to the release of gravitational potential energy. The flux from the inner disk is dominant and rises steeply toward the stellar surface. We also determine the surface temperature of the inner disk as a function of radius. The total disk luminosity decreases slowly with time, while the contributions from the ring and inner disk both fall as t(exp -2).

Stahler, Steven W.↗
NASA NTRS1995

Stratospheric ClO profiles from McMurdo Station, Antarctica, spring 1992

We describe ground-based measurements of ClO made at McMurdo Station, Antarctica, during September and October 1992. Vertical profiles were retrieved from molecular rotational emission spectra at 278 GHz. Peak mixing ratios of 1.6 +/- 0.3 ppbv were seen in mid-September at approximately 18 km altitude, suggestive of somewhat larger quantities than were measured at the same site and season in 1987. As the core of the polar vortex moved away from McMurdo by early October, the ClO mixing ratio at this altitude dropped to less than 0.2 ppbv, coincident with increasing temperature, ozone, and NO2. The diurnal variation of ClO was also observed. The lower stratospheric layer from 15 to 27 km was found to reach approximately midday abundance by 2 - 3 hours after sunrise. The column abundance in this layer began to decrease by the period 4 - 2 hours before sunset and had declined to approximately one quarter of its midday value by 2 - 0 hours before sunset. In contrast, the ClO column in the upper stratosphere, from 28 to 50 km, built up slowly until midday and remained large while sunlight persisted.

Emmons, L. K.↗
NASA NTRS1994

Flat spectrum T Tauri stars: The case for infall

We show that the mid- to far-infrared fluxes of 'flat spectrum' T Tauri stars can be explained by radiative equilibrium emission from infalling dusty envelopes. Infall eliminates the need for accretion disks with non-standard temperature distributions. The simplicity and power of this explanantion indicates that models employing 'active' disks, in which the temperature distribution is a parameterized power law, should be invoked with caution. Infall also naturally explains the scattered light nebulae detected around many flat spectrum sources. To match the observed spectra, material must fall onto a disk rather than the central star, as expected for collapse of a rotating molecular cloud. It may be necessary to invoke cavities in the envelopes to explain the strength of optical and near-infrared emission; these cavities could be produced by the powerful bipolar outflows commonly observed from young stars. If viewed along the cavity, a source may be lightly extincted at visual wavelengths, while still accreting substantial amounts of material from the envelope. Infall may also be needed to explain the infrared-bright companions of many optical T Tauri stars. This picture suggests that many of the flat spectrum sources are 'protostars'-young stellar objects surrounded by dust infalling envelopes of substantial mass.

Calvet, Nuria↗
NASA NTRS1995

The early evolution of stars

This review outlines the observational properties of young stellar objects as they evolve from their birth within dense rotating molecular cores to fully-formed pre-main sequence stars. Current work suggests that most of the mass which ultimately comprises a fully-formed star is transferred from a flattened infalling envelope (of size approximately several thousand AU) through a circumstellar accretion disk to the stellar surface. We summarize current estimates for the duration of the envelope infall and disk accretion phases and discuss the implication of these timescales for the formation of stars of different mass and of planetary systems.

Strom, Stephen E.↗
NASA NTRS2005

Variations in the Peak Position of the 6.2 micron Interstellar Emission Feature: A Tracer of N in the Interstellar Polycyclic Aromatic Hydrocarbon Population

This paper presents the results of an investigation of the molecular characteristics that underlie the observed peak position and profile of the nominal 6.2 micron interstellar emission band generally attributed to the CC stretching vibrations of polycyclic aromatic hydrocarbons (PAHs). It begins with a summary of recent experimental and theoretical studies ofthe spectroscopic properties of large (>30 carbon atoms) PAH cations as they relate to this aspect of the astrophysical problem. It then continues with an examination of the spectroscopic properties of a number of PAH variants within the context of the interstellar 6.2 micron emission, beginning with a class of compounds known as polycyclic aromatic nitrogen heterocycles (PANHs; PAHs with one or more nitrogen atoms substituted into their carbon skeleton). In this regard, we summarize the results of recent relevant experimental studies involving a limited set of small PANHs and their cations and then report the results of a comprehensive computational study that extends that work to larger PANH cations including many nitrogen-substituted variants of coronene(+) (C24H12(+)), ovalene(+) (C32H14(+)), circumcoronene(+) (C54H18(+)), and circum-circumcoronene(+) (C96H24(+)). Finally, we report the results of more focused computational studies of selected representatives from a number of other classes of PAH variants that share one or more of the key attributes of the PANH species studied. These alternative classes of PAH variants include (1) oxygen- and silicon-substituted PAH cations; (2) PAH-metal ion complexes (metallocenes) involving the cosmically abundant elements magnesium and iron; and (3) large, asymmetric PAH cations. Overall, the studies reported here demonstrate that increasing PAH size alone is insuEcient to account for the position of the shortest wavelength interstellar 6.2 micron emission bands, as had been suggested by earlier studies. On the other hand, this work reveals that substitution of one or more nitrogen atoms within the interior of the carbon skeleton of a PAH cation induces a significant blueshift in the position of the dominant CC stretching feature of these compounds that is suf6cient to account for the position of the interstellar bands. Subsequent studies of the effects of substitution by other heteroatoms (O and Si), metal ion complexation (Fe(+), Mg(+), and Mg(2+)), and molecular symmetry variation-all of which fail to reproduce the blueshift observed in the PANH cations-indicate that N appears to be unique in its ability to accommodate the position of the interstellar 6.2 micron bands while simultaneously satisfying the other constraints of the astrophysical problem. This result implies that the peak position of the interstellar feature near 6.2 micron traces the degree of nitrogen substitution in the population, that most of the PAHs responsible for the interstellar IR emission features incorporate nitrogen within their aromatic networks, and that a lower limit of 1%-2% of the cosmic nitrogen is sequestered within the interstellar PAH population. Finally, in view of the ubiquity and abundance of interstellar PAHs and the permanent dipoles and distinctive electronic structures of these nitrogen-substituted variants, this work impacts a wide range of observational phenomena outside of the infrared region of the spectrum including the forest of unidentified molecular rotational features and the anomalous Galactic foreground emission in the microwave, and the diffuse interstellar bands (DIBs) and other structure in the interstellar extinction curve in the ulhviolet/visible. These astrophysical ramifications are discussed, and the dipole moments and rotational constants are tabulated to facilitate further investigations of the astrophysical role of nitrogen-substituted aromatic compounds.

Hudgins, Douglas M.↗
NASA NTRS2013

What Do Millimeter Continuum and Spectral Line Observations Tell Us about Solar System Bodies?

Solar system objects are generally cold and radiate at low frequencies and tend to have strong molecular rotational transitions. Millimeter continuum and spectral line observations provide detailed information for nearly all solar system bodies. At these wavelengths, details of the bulk physical composition of icy surfaces, the size and albedo of small objects, the composition of planetary atmospheres can be measured as well as monitoring of time variable phenomena for extended periods (not restricted to nighttime observations), etc. Major issues in solar system science can be addressed by observations in the millimeter/sub-millimeter regime such as the origin of the solar system (isotope ratios, composition) and the evolution of solar system objects (dynamics, atmospheric constituents, etc). ALMA s exceptional sensitivity, large spectral bandwidth, high spectral resolution, and angular resolution (down to 10 milliarcsec) will enable researchers for the first time to better resolve the smallest bodies in the solar system and provide detailed maps of the larger objects. Additionally, measurements with nearly 8 GHz of instantaneous bandwidth to fully characterize solar system object s spectrum and detect trace species. The spatial information and line profiles can be obtained over 800 GHz of bandwidth in 8 receiver bands to not only assist in the identification of spectral lines and emission components for a given species but also to help elucidate the chemistry of the extraterrestrial bodies closest to us.

Milam, Stefanie N.↗
NASA NTRS2013

Spectroscopic Constants and Vibrational Frequencies for l-C3H+ and Isotopologues from Highly-Accurate Quartic Force Fields: The Detection of l-C3H+ in the Horsehead Nebula PDR Questioned

Very recently, molecular rotational transitions observed in the photon-dominated region of the Horsehead nebula have been attributed to l-C3H+. In an effort to corroborate this finding, we employed state-of-the art and proven high-accuracy quantum chemical techniques to compute spectroscopic constants for this cation and its isotopologues. Even though the B rotational constant from the fit of the observed spectrum and our computations agree to within 20 MHz, a typical level of accuracy, the D rotational constant differs by more than 40%, while the H rotational constant differs by three orders of magnitude. With the likely errors in the rotational transition energies resulting from this difference in D on the order of 1 MHz for the lowest observed transition (J = 4 yields 3) and growing as J increases, the assignment of the observed rotational lines from the Horsehead nebula to l-C3H+ is questionable.

ISM: individual objects↗
DOE OSTI2022

Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning

This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments at the cost of Hartree–Fock computations. A MOB pairwise decomposition of the correlation part of the dipole moment is applied, and these pair dipole moments could be further regressed as a universal function of MOs. The dipole MOB features consist of the energy MOB features and their responses to electric fields. An interpretable and rotationally equivariant derivative kernel for Gaussian process regression (GPR) is introduced to learn the dipole moment more efficiently. The proposed problem setup, feature design, and ML algorithm are shown to provide highly accurate models for both dipole moments and energies on water and 14 small molecules. To demonstrate the ability of MOB-ML to function as generalized density-matrix functionals for molecular dipole moments and energies of organic molecules, we further apply the proposed MOB-ML approach to train and test the molecules from the QM9 dataset. The application of local scalable GPR with Gaussian mixture model unsupervised clustering GPR scales up MOB-ML to a large-data regime while retaining the prediction accuracy. In addition, compared with the literature results, MOB-ML provides the best test mean absolute errors of 4.21 mD and 0.045 kcal/mol for dipole moment and energy models, respectively, when training on 110 000 QM9 molecules. The excellent transferability of the resulting QM9 models is also illustrated by the accurate predictions for four different series of peptides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Ring Effect Studies: Rayleigh Scattering, including Molecular Parameters for Rotational Raman Scattering, and the Faunhofer Spectrum

Improved parameters for the description of Rayleigh scattering in air and for the detailed rotational Raman scattering component for scattering by O2 and N2 are presented for the wavelength range 200-1000 nm. These parameters enable more accurate calculations of bulk molecular scattering and of the 'Ring effect' for a variety of atmospheric radiative transfer and constituent retrieval applications. A solar reference spectrum with accurate absolute vacuum wavelength calibration, suitable for convolution with the rotational Raman spectrum for Ring effect calculations, has been produced and is briefly described. The solar-rotational Raman convolved product is available for fitting of atmospheric spectra.

Chance, K. V.↗
NASA NTRS1997

Bromine Dioxide, OBrO: The Rotational Spectrum and Molecular Properties

The spectra are well descrie by Hamiltonian which included centrifugal distortion efects for fine and hyperfine terms. The molecular structure and the harmonic force field have been derived, and they as well as fine and hyperfine structure constants, are compared with data of related molecules and ESR data from OBrO isolated in cryogenic salt matrices.

Bromine Dioxide Rotational Spectrum↗
NASA NTRS1979

On the possibility of analytical approximation of line forms during random disorders of the resonance frequencies in molecular vibration-rotation spectra for satellite sounding

The generalization spectral line contour concept and formulas for a two component mixture, as well as consequences of the general formula are discussed. The calculation procedure, initial information, calculation results and comparison of calculations with available experimental data, for radiation absorption in three CO2 bands are presented.

Fomin, V. V.↗
NASA NTRS1971

Semiclassical vibration-rotation transition probabilities for motion in molecular state averaged potentials.

Collision-induced vibration-rotation transition probabilities are calculated from a semiclassical three-dimensional model, in which the collision trajectory is determined by the classical motion in the interaction potential that is averaged over the molecular rotational state, and compared with those for which the motion is governed by a spherically averaged potential. For molecules that are in highly excited rotational states, thus dominating the vibrational relaxation rate at high temperature, it is found that the transition probability for rotational state averaging is smaller than that for spherical averaging. For typical collisions, the transition cross section is decreased by a factor of about 1.5 to 2.

Stallcop, J. R.↗