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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Fiber optic Raman thermometer for Space Shuttle main engine preburner profiling

The feasibility of combustion gas temperature measurements in the SSME fuel preburner using nonintrusive optical diagnostics was investigated. Temperature profiles are desired in the high pressure, hydrogen-rich preburner stream to evaluate designs to alleviate thermal stressing of the fuel pump turbine blades. Considering the preburner operating conditions and optical access restrictions, a spontaneous Raman backscattering system, implemented with optical fibers to couple to the combustion device, was selected as the most practical for gas temperature probing. A system is described which employs a remotely-located argon-ion laser to excite the molecular hydrogen Raman spectrum. The laser radiation is conveyed to the combustor through an optical fiber and focused through a window into the chamber by an optical head attached to the combustor. The gas temperature is determined from the distribution of rotational populations represented in the Raman spectrum.

Shirley, J. A.↗
NASA NTRS1989

Size distribution of dust grains: A problem of self-similarity

Distribution functions describing the results of natural processes frequently show the shape of power laws, e.g., mass functions of stars and molecular clouds, velocity spectrum of turbulence, size distributions of asteroids, micrometeorites and also interstellar dust grains. It is an open question whether this behavior is a result simply coming about by the chosen mathematical representation of the observational data or reflects a deep-seated principle of nature. The authors suppose the latter being the case. Using a dust model consisting of silicate and graphite grains Mathis et al. (1977) showed that the interstellar extinction curve can be represented by taking a grain radii distribution of power law type n(a) varies as a(exp -p) with 3.3 less than or equal to p less than or equal to 3.6 (example 1) as a basis. A different approach to understanding power laws like that in example 1 becomes possible by the theory of self-similar processes (scale invariance). The beta model of turbulence (Frisch et al., 1978) leads in an elementary way to the concept of the self-similarity dimension D, a special case of Mandelbrot's (1977) fractal dimension. In the frame of this beta model, it is supposed that on each stage of a cascade the system decays to N clumps and that only the portion beta N remains active further on. An important feature of this model is that the active eddies become less and less space-filling. In the following, the authors assume that grain-grain collisions are such a scale-invarient process and that the remaining grains are the inactive (frozen) clumps of the cascade. In this way, a size distribution n(a) da varies as a(exp -(D+1))da (example 2) results. It seems to be highly probable that the power law character of the size distribution of interstellar dust grains is the result of a self-similarity process. We can, however, not exclude that the process leading to the interstellar grain size distribution is not fragmentation at all. It could be, e.g., diffusion-limited growth discussed by Sander (1986), who applied the theory of fractal geometry to the classification of non-equilibrium growth processes. He received D=2.4 for diffusion-limited aggregation in 3d-space.

Henning, TH.↗
NASA NTRS1992

The first identification of C2 emission bands in comet Scorichenko-George (1989e1) spectrum

Wave lengths from 360 emissions within the spectral range lambda lambda 3380-6290 A in the spectrum of the comet Scorichenko-George, obtained with the help of the TV spectral scanner of a 6-meter reflector BTA (in Special AO) have been determined. The CN, C2, C3, NH, CH, CO, Na, NH2, N2(+), CO(+), CO2(+), H2O(+), and C2(-) emissions have been identified. For the first time, it has been shown that emissions of C2(-) (the transitions 0-0, 0-1, et al.) in the cometary spectrum possibly exist. Molecular ions C2(-) column density with cross-section 1 sq cm is N = 1.44 10(exp -12) cm(exp -2) and their upper limits of gas C2(-) productivity is Q(C2(-)) = 2 10(exp 28) c(exp -1).

Churyumov, Klim I.↗
NASA NTRS1995

Ab Initio Studies of Stratospheric Ozone Depletion Chemistry

An overview of the current understanding of ozone depletion chemistry, particularly with regards the formation of the so-called Antarctic ozone hole, will be presented together with an outline as to how ab initio quantum chemistry can be used to further our understanding of stratospheric chemistry. The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results will be shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

Lee, Timothy J.↗
NASA NTRS1995

Ab Initio Studies of Chlorine Oxide and Nitrogen Oxide Species of Interest in Stratospheric Chemistry

The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of chlorine oxide and nitrogen oxide species will be demonstrated by presentation of some example studies. In particular the geometrical structures, vibrational spectra, and heats of formation Of ClNO2, CisClONO, and trans-ClONO are shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the ab initio results are shown to fill in the gaps and to resolve the experimental controversy. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of ClONO2, HONO2, ClOOC17 ClOOH, and HOOH will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of the experimental studies.

Lee, Timothy J.↗
NASA NTRS1995

Ab Initio Studies of Halogen and Nitrogen Oxide Species of Interest in Stratospheric Chemistry

The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results are shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

Lee, Timothy J.↗
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 NTRS1982

Ultra high resolution molecular beam cars spectroscopy with application to planetary atmospheric molecules

The measurement of high resolution pulsed and continuous wave (CW) coherent anti-Stokes Raman spectroscopy (CARS) measurements in pulsed and steady state supersonic expansions were demonstrated. Pulsed molecular beam sources were characterized, and saturation of a Raman transition and, for the first time, the Raman spectrum of a complex molecular cluster were observed. The observation of CW CARS spectra in a molecular expansion and the effects of transit time broadening is described. Supersonic expansion is established as a viable technique for high resolution Raman spectroscopy of cold molecules with resolutions of 100 MH2.

Byer, R. L.↗
NASA NTRS1971

Polymer formation in a simulated Jovian atmosphere.

Experimental investigation in which an attempt was made to fractionate the polymeric substances in a simulated Jovian atmosphere according to molecular weight, and to characterize them. It is pointed out that the substance obtained by discharge in methane and ammonia has often been assumed to be the substance responsible for the red color of Jupiter. The deposit formed on the reaction vessel really looks reddish. When the substance was fractionated according to the molecular weight, the color was darker the larger the molecular weight. However, the spectrum of the color was, whether by absorption or by the combination of scattering and fluorescence, indistinguishable regardless of the molecular weight of the fraction. In addition, the apparent color changes when the concentration varies. It would not be simple to identify the red substance in Jupiter.

Noda, H.↗
NASA NTRS1982

Preliminary submillimeter spectroscopic measurements using a submillimeter heterodyne radiometer

A submillimeter heterodyne radiometer uses a submillimeter laser, pumped by a CO2 laser, as a local oscillator and a room temperature Schottky barrier diode as the first IF mixer. The radiometer can resolve spectral lines in the submillimeter region of the spectrum (arising from pure rotational molecular transitions) to within 0.3 MHz, using acousto-optic spectrum analyzer which measures the power spectrum by simultaneously sampling 0.3 MHz wide channels over a 100 MHz bandwidth spanning the line. Preliminary observations of eight spectral lines of H2O2, CO, NH3 and H2O, all lying in the 434-524 micrometer wavelength range are described. All eight lines were observed using two local oscillator frequencies obtained by operating the submillimeter laser with either methyl fluoride (CH3F) or formic acid (HCOOH) as the lasing gas. Sample calculations of line parameters from the observed data show good agreement with established values. One development goal is the size and weight reduction of the package to make it suitable for balloon or shuttle experiments to detect trace gases in the upper atmosphere.

Safren, H. G.↗
DOE OSTI2022

Characterizing particle-like charge-migration dynamics with high-order harmonic sideband spectroscopy

Here, we introduce high-order harmonic sideband spectroscopy and show that it can be a robust probe of charge migration (CM) in a halogenated carbon-chain molecule. We simulate both the CM and high-order harmonic generation (HHG) dynamics using ab initio time-dependent density-functional theory. We find that CM dynamics initiated along the molecular backbone induces sidebands in the HHG spectrum driven by a delayed laser pulse that is polarized perpendicular to the molecular axis. Monitoring the spectrum as either the HHG laser frequency or the relative delay is scanned allows for the extraction of detailed information about the time-domain characteristics of the CM process.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1973

Fluorescence of molecular hydrogen excited by solar extreme-ultraviolet radiation

During trans-earth coast, the Apollo 17 ultraviolet spectrometer was scheduled to make observations of the far ultraviolet background in selected regions of the sky. In the course of one of these observations, the spacecraft fuel cells were routinely purged of excess hydrogen and water vapor. The ultraviolet fluorescence spectrum of the purged molecular hydrogen excited by solar extreme ultraviolet radiation is interpreted by absorption of solar L-beta and L-gamma radiation in the nearly resonant (6, 0) and (11, 0) Lyman bands. The results are deemed significant for ultraviolet spectroscopic investigations of the atmospheres of the moon and planets since Lyman-band fluorescence provides an unambiguous means of identification of molecular hydrogen in upper atmospheres.

Feldman, P. D.↗
DOE OSTI2020

Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction

In this study, we have extended our graphical processing unit (GPU)-accelerated direct configuration interaction program to multiple devices, reducing iteration times for configuration spaces of 165 million determinants to only 3 s using NVIDIA P100 GPUs. Similar improvements in the one- and two-particle reduced density matrix formation allow for fast analytical energy gradients and electronic properties. Our parallel algorithm enables the calculation of arbitrarily large configuration spaces (limited only by available system memory), with iteration times of 13 min for an active space of 18 electrons in 18 orbitals (2.4 billion determinants) using six consumer grade NVIDIA 1080Ti GPUs. These advances enable routine molecular dynamics simulations, geometry optimizations, and absorption spectrum calculations for molecules with large configuration spaces, a task that has heretofore required massive computational effort. In this work, we demonstrate the utility of our program by generating the absorption spectrum for diphenyl acetylene at the floating occupation molecular orbital complete active space configuration interaction level of theory. Lastly, several active spaces were investigated to assess the dependence of spectral features on orbital space dimension.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗