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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Searching for Bio-Precursors and Complex Organic Molecules in Space using the GBT

Using the latest microwave receiver technology, large organic molecules with abundances as low as approx. 10(exp -11) times that of molecular hydrogen are detectable in cold interstellar clouds via their rotational emission line spectra. We report new observations to search for complex molecules, including molecules of possible pre-biotic importance, using the newly-commissioned Kband focal plane array (KFPA) of the NRAO Robert C. Byrd Green Bank Telescope. Spectra are presented of the dense molecular cloud TMC-1, showing strict upper limits on the level of emission from nitrogen-bearing rings pyrimidine, quinoline and iso-quinoline, carbon-chain oxides C60, C70, HC60 and HC70, and the carbon-chain anion C4H-. The typical RMS brightness temperature noise levels we achieved are approx. 1 mK at around 20 GHz.

Cordiner, M.↗
NASA NTRS1980

On ultracold molecular gas toward the galactic center

Several positions near the galactic center (Sgr A) in the J=1-0 rotational transitions of (C-12)O, (C-13)O, and C(O-18) were observed in order to better understand the nature of the 'very cold' molecular gas whose existence was first stressed by Liszt and his colleagues (1975, 1977). It is established that several dips in the (C-12)O spectra are due to optically thick clouds of foreground CO with relatively low excitation temperatures (T sub ex). T sub ex is found to be greater than about 5.3 K for all such (C-12)O clouds in all five observed directions. Such clouds fall at the extreme low end of the measured range of T sub ex for nearby dark clouds, but would, nonetheless, generally be detected in sensitive emission surveys of galactic CO.

Zuckerman, B.↗
DOE OSTI2024

Oxidation of Silicon Carbide with Atomic Oxygen through the Passive-to-Active Transition

The inelastic and reactive scattering dynamics of O( 3 P) atoms on a 6H-silicon carbide (SiC) surface were investigated as a function of temperature with a molecular beam-surface scattering technique that employed a rotatable mass spectrometer detector. One set of experiments used a pulsed hyperthermal beam that produced ~8 km s –1 O atoms, and another set of experiments used a continuous beam that contained O atoms with a nominal velocity of ~2 km s –1 . When exposed to the relatively low-flux, pulsed hyperthermal O-atom beam, a passive oxide layer on the SiC that formed at lower temperatures decomposed as the temperature increased above 1673 K. Instead of entering an active oxidation regime, a graphitic layer formed on the surface and largely protected the underlying SiC from incoming O atoms. Investigation of the oxide decomposition without O-atom bombardment revealed volatile Si and SiO products at the moment that the oxide decomposed, implying that Si sublimation occurs concurrently with oxide decomposition. In the experiment with the continuous (higher flux) O-atom beam, volatile SiO and CO products were observed after the passive oxide decomposed, indicating that active oxidation was reached. Finally, the results of this study provide evidence for the importance of Si sublimation within the active oxidation regime. Above the passive-to-active transition temperature, Si sublimation is an ongoing process, and continuous active oxidation will only occur if sufficient oxygen reacts with the surface to produce SiO more quickly than a graphitic layer can form. Thus, accurate models of SiC ablation by atomic oxygen must account for multiple competing mechanisms that depend on the surface temperature and incident O-atom flux.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Discrete Rotational Energy for Polyatomic Molecules in Direct Simulation Monte Carlo

The environments experienced by vehicles upon entry into planetary atmospheres generally result in severe aerothermodynamic loading. These flows are characterized by the formation of strong shock waves, behind which high temperatures and non-equilibrium environments are generated, and the accurate prediction of internal energy relaxation and chemical kinetics becomes important. This manuscript focuses on the internal relaxation of the rotational energy of polyatomic molecules. Previous work has described the implementation of a discrete rotational energy model for diatomic molecules (linear rotators). Later, Gimelshein et. al extended this model to include polyatomic molecular internal energies. However, they did not include details on how to generate the particles at equilibrium conditions and centrifugal distortion was not included in their model. The purpose of the present study is to extend the afore-mentioned models to the treatment of discrete rotational energy in polyatomic molecules with the addition of centrifugal distortion. An overview of the background theory needed for the implementation of the model will be given followed by the model itself and verification of the model. For example, sampled versus Boltzmann distributions are compared in Figure 1 for CH3 (oblate rotator – two quantum numbers) and examples of thermal relaxation behavior for linear and non-linear rotators are presented in Figure 2. In addition, comparisons of thermophysical properties will be presented, as well as examples of adiabatic relaxation and application to hypersonic flow.

Rarefied Gas Dynamics↗
DOE OSTI2026

Rotation of Crystal Seed During Early Stages of Growth Reveals the Anisotropy of Glass Matrix

Glass-ceramics are a highly valuable class of materials that are needed for realizing many high-tech as well as consumer products. They are made by controlling crystallization of glass. Theoretical atomistic insights obtained using molecular dynamics simulations in this work reveal that crystal seeds can spontaneously rotate within glass at high temperatures due to anisotropic forces at the glass-crystal interface. This rotation challenges the long‐held view of glass as isotropic solid, and highlights how atomic‐scale inhomogeneities influence crystal growth and microstructure, hence the physical properties glass‐ceramics.

36 MATERIALS SCIENCE↗
NASA NTRS1977

A survey of interstellar molecular hydrogen. I

Data from the Copernicus satellite's ultraviolet telescope were used to survey column densities of atomic and molecular hydrogen from a large sample of early-type stars; these data have bearing on an eventual understanding of diffuse and dense interstellar clouds. Column densities are derived by fitting damping profiles to the observed spectra, most of which exhibit strong damping lines in the lower rotational levels surveyed. Plots of dust column density, fractional abundance of molecular hydrogen, and the logarithm of fractional abundance versus total gas column density are given for many of the stars; stars with abnormally large or small hydrogen column densities, as well as some distant stars at high galactic latitudes, are considered. Equilibrium and nonequilibrium theories accounting for the abundance of interstellar hydrogen are compared, and support is found in the data for an account which balances hydrogen formation on interstellar grains with destruction through photodissociation. Overall averages for atomic and molecular hydrogen levels in the galactic plane are also calculated.

Savage, B. D.↗
NASA NTRS1991

Electron densities and the excitation of CN in molecular clouds

In molecular clouds of modest density and relatively high fractional ionization, the rotational excitation of CN is controlled by a competition among electron impact, neutral impact and the interaction with the cosmic background radiation. The degree of excitation can be measured through optical absorption lines and millimeter-wave emission lines. The available, accurate data on CN in diffuse and translucent molecular clouds are assembled and used to determine electron densities. The derived values, n(e) = roughly 0.02 - 0.5/cu cm, imply modest neutral densities, which generally agree well with determinations by other techniques. The absorption- and emission-line measurements of CN both exclude densities higher than n(H2) = roughly 10 exp 3.5/cu cm on scales varying from 0.001 to 60 arcsec in these clouds.

Black, John H.↗
DOE OSTI2026

X‑ray Coherent Diffractive Imaging of Large Helium Nanodroplets Doped with Small Molecules

We report the first X-ray coherent diffractive imaging experiment on molecule-doped helium nanodroplets. It complements previous work, where we reported single-shot X-ray coherent diffractive imaging studies of Xe dopant clusters formed in 4He and 3He droplets. These noble gas clusters were used to visualize the impact of rotational excitation of the droplets on the spatial distribution of atomic dopants within the droplets, and to study the differences and connections between quantum and classical droplet rotational motion. Here, we expand our studies to the molecular dopants CF4, CHF3, CH3CN, and SF6, imaged with 1.5 keV photons. We find multiple Bragg spots in the diffraction patterns of molecule-doped droplets with radii of approximately 600 nm, which provide evidence that molecules form elongated clusters with preferential alignment along the angular momentum axis of the 4He droplets, in agreement with our previous results on the aggregation of Xe clusters on quantum vortices. Real-space reconstructions of molecular dopant cluster density profiles are obtained for droplets with smaller radii of approximately 300 nm. The diffuse images suggest the formation of low-density, potentially porous, molecular clusters upon aggregation at T = 0.4 K in 4He droplets. In the normal fluid 3He droplets, molecules aggregate into loose clusters on the droplets' equator, similar to previous observations for Xe atoms. Time-of-flight mass spectra reveal that the doped helium nanodroplet moieties fragment extensively into constituent atomic ions, producing only a small fraction of molecular fragment ions. The findings are discussed in the context of previously proposed schemes to use He droplets as potential tamper materials for ultrafast X-ray imaging experiments.

Feinberg, AlexandraJ↗
NASA NTRS1984

Detection of shocked atomic gas in the Kleinmann-Low nebula

The 63 micrometer (3)p(1)-(3)P(2) fine structure line emission of neutral atomic oxygen at the center of the Orion nebula with a resolution of 30" is presented. There are three main emission peaks. One is associated with the region of strongest thermal radio continuum radiation close to the Trapezium cluster, and probably arises at the interface between the HII region and the dense Orion molecular cloud. The other two line emission peaks, associated with the Kleinmann Low nebula, are similar in both distribution and velocity to those of the 2 micrometer S(1) line of molecular hydrogen and of the high velocity wings of rotational CO emission. The OI emission from the KL nebula can be produced in the shocked gas associated with the mass outflows in this region and is an important coolant of the shocked gas.

Werner, M.↗
NASA NTRS1984

Detection of shocked atomic gas in the Kleinmann-Low nebula

The 63 micrometer (3)P(1)-(3)P(2) fine structure line emission of neutral atomic oxygen at the center of the Orion nebula with a resolution of 30'' is presented. There are three main emission peaks. One is associated with the region of strongest thermal radio continuum radiation close to the Trapezium cluster, and probably arises at the interface between the H II region and the dense Orion molecular cloud. The other two line emission peaks, associated with the Kleinmann-Low nebula, are similar in both distribution and velocity to those of the 2 micrometer S(1) line of molecular hydrogen and of the high velocity wings of rotational CO emission. The OI emission from the KL nebula can be produced in the shocked gas associated with the mass outflows in this region and is an important coolant of the shocked gas.

Werner, M. W.↗
NASA NTRS1986

Theoretical studies of Resonance Enhance Stimulated Raman Scattering (RESRS) of frequency doubled Alexandrite laser wavelengths in cesium vapor

It is well known that the presence of a real atomic level which is nearly resonant with the pump field can greatly enhance the Raman emission cross section. In order to accurately calculate the Raman gain in systems where resonance enhancement plays a dominant role, expressions for the pump and signal susceptibilities must be derived. These expressions should be valid for arbitrary field strengths in order to allow for pump and signal saturation. In addition, the theory should allow for arbitrary longitudinal and transverse relaxation rates. This latter point is extremely vital for three level atomic systems such as the alkali earth metals since they do not have population reservoirs and can have widely varying spontaneous lifetimes on the three pertinent transitions. Moreover, the dephasing rates are strong functions of electron states and are therefore also different for the three coupled pairs of levels. These considerations are not as important when molecular systems are concerned since the large reservoir of rotational states serve to produce essentially equal longitudinal recovery rates for the population of the three levels. The three level system with three arbitrary longitudinal and transverse relaxation rates was solved. There is no need for setting either pair of rates equal and the expressions are valid for arbitrarily strong fields.

Lawandy, N. M.↗
NASA NTRS1987

Warm dense gas in luminous protostellar regions - A submillimeter and far-infrared CO line study

Spectroscopic measurements of the CO J = 7-6 and J = 16-15 sub-mm/far-IR rotational lines are combined for a study of the molecular gas in four massive star formation regions: W51 IRS 2, W51 Main, G34.3+0.1, and W49. CO emission over a wide velocity range is found in three of the four regions. Mass outflows from newly formed stars in the two W51 sources carry an order-of-magnitude-greater mass and momentum than in the Orion/KL flow; it is concluded that mass outflow rates scale with source luminosity up to the most luminous galactic star formation regions.

Jaffe, D. T.↗
NASA NTRS1988

Probing Polymer-Segment Motions By ESR

Molecular origins of mechanical properties and aging processes studied. Rotational motions of segments of poly(methyl methacrylate) molecules studied theoretically and experimentally. Activation energies of these motions as determined from temperature dependencies of ESR spectra agree closely with predictions of theory.

Tsay, Fun-Dow↗
NASA NTRS1989

A diagnostic for determining the quality of single-reference electron correlation methods

It was recently proposed that the Euclidian norm of the t sub 1 vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appropriate. This diagnostic, T sub 1, is defined for use with self consistent field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T sub 1 is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of nondynamical electron correlation and is far superior to C sub 0 from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T sub 1 (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Lee, Timothy J.↗
NASA NTRS1989

A diagnostic for determining the quality of single-reference electron correlation methods

It was recently proposed that the Euclidian norm of the t(sub 1) vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appopriate. This diagnostic, T(sub 1) is defined for use with self-consistent-field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T(sub 1) is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of non-dynamical electron correlation and is far superior to C(sub 0) from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T(sub 1) (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Lee, Timothy J.↗
NASA NTRS1991

A search for vibrationally excited H2O at 68 GHz

Water vapor may be one of the most abundant constituents of shocked molecular clouds. The nonequilibrium distribution of population among its rotational energy states requires the observation of a multiplicity of transitions to constrain its abundance and excitation state. Flux limits are presented for emission due to the (010) 4(14) - 3(21) rotational transition of ortho-H2O at 67.804 GHz in several nebular and stellar sources. Upper limits for a beam-averaged column density of H2O in its nu2 vibrational manifold are derived for Orion BN-KL. Constraints placed by these observations on an internal source of infrared radiation in the Orion shock are discussed.

Petuchowski, Sam J.↗
NASA NTRS1997

Comparison of Oxygen Gauche Effects in Poly(Oxyethylene) and Poly(ethylene terephtylene) Based on Quantum Chemistry Calculations

The so-called oxygen gauche effect in poly(oxyethylene) (POE) and its model molecules such as 1,2-dimethoxyethane (DME) and diglyme (CH3OC2H4OC2H4OCH3) is manifested in the preference for gauche C-C bond conformations over trans. This has also been observed for poly(ethylene terephthalate) (PET). Our previous quantum chemistry calculations demonstrated that the large C-C gauche population in DME is due, in part, to a low-lying tg +/- g+ conformer that exhibits a substantial 1,5 CH ... O attraction. New calculations will be described that demonstrate the accuracy of the original quantum chemistry calculations. In addition, an extension of this work to model molecules for PET will be presented. It is seen that the C-C gauche preference is much stronger in 1,2 diacetoxyethane than in DME. In addition, there exist low-lying tg +/- g+/- and g+/-g+/-g+/- conformers that exhibit 1,5 CH ... O attractions involving the carbonyl oxygens. It is expected that the -O-C-C-O- torsional properties will be quite different in these two polymers. The quantum chemistry results are used to parameterize rotational isomeric states models (RIS) and force fields for molecular dynamics simulations of these polymers.

Jaffe, Richard↗
NASA NTRS2006

Processing Raman Spectra of High-Pressure Hydrogen Flames

The Raman Code automates the analysis of laser-Raman-spectroscopy data for diagnosis of combustion at high pressure. On the basis of the theory of molecular spectroscopy, the software calculates the rovibrational and pure rotational Raman spectra of H2, O2, N2, and H2O in hydrogen/air flames at given temperatures and pressures. Given a set of Raman spectral data from measurements on a given flame and results from the aforementioned calculations, the software calculates the thermodynamic temperature and number densities of the aforementioned species. The software accounts for collisional spectral-line-broadening effects at pressures up to 60 bar (6 MPa). The line-broadening effects increase with pressure and thereby complicate the analysis. The software also corrects for spectral interference ("cross-talk") among the various chemical species. In the absence of such correction, the cross-talk is a significant source of error in temperatures and number densities. This is the first known comprehensive computer code that, when used in conjunction with a spectral calibration database, can process Raman-scattering spectral data from high-pressure hydrogen/air flames to obtain temperatures accurate to within 10 K and chemical-species number densities accurate to within 2 percent.

Nguyen, Quang-Viet↗