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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS1969

The world of inner space

Electron microscope application to research in biological evolution and molecular structure

Fernandez-Moran, H.↗
NASA NTRS1977

Electron-impact excitation of the low-lying electronic states of HCN

The first study of the low-energy electron-impact excitation of low-lying electronic transitions in the HCN molecule is reported. Measurements were made at incident electron energies of 11.6 and 21.6 eV in the energy-loss range of 3-10 eV, and at scattering angles of 20-130 deg. Inelastic scattering spectra were placed on the absolute cross-section scale by determining first the ratio of inelastic-to-elastic scattering cross sections, and then separately measuring the absolute elastic scattering cross section. Several new electronic transitions are observed which are intrinsically overlapped in the molecule itself. Assignments of these electronic transitions are suggested. These assignments are based on present spectroscopic and cross-sections measurements, high-energy electron scattering spectra, optical absorption spectra, and ab initio molecular orbital calculations.

Chutjian, A.↗
NASA NTRS1986

Model ion abundances for Comet Halley

A computer model for comet comae was applied to predict ion abundances for comet Halley, assuming that the volatile component of the nucleus is 85% water and that the remaining volatile molecules are composed of carbon, nitrogen, oxygen, and sulfur. Model parameters such as heliocentric distance, size, and albedo are chosen to be consistent with the 13 to 14 March 1986 encounter of Giotto with the comet. Photoprocesses, gas-phase chemical kinetics, coma energy balance including a separate electron temperature, multifluid hydrodynamics with a transition to free molecular flow, fast streaming atomic and molecular hydrogen, and counter and cross streaming of species in the coma-solar wind interaction are taken into consideration. A comparison of the model results with data from the ion mass spectrometer at 6000 and 1500 km from the nucleus shows good agreement. Implications of the coma physics and chemistry are discussed.

Huebner, W. F.↗
NASA NTRS1987

Cometary MHD and chemistry

An MHD and chemical comet-coma model was developed, applying the computer program of Huebner (1985) for the detailed chemical evolution of a spherically expanding coma and the program of Schmidt and Wegman (1982) and Wegman (1987) for the MHD flow of plasma and magnetic field in a comet to the Giotto-mission data on the ion abundances measured by the HIS ion mass spectrometer. The physics and chemistry of the coma are modeled in great detail, including photoprocesses, gas-phase chemical kinetics, energy balance with a separate electron temperature, multifluid hydrodynamics with a transition to free molecular flow, fast-streaming atomic and molecular hydrogen, counter and cross streaming of the ionized species relative to the neutral species in the coma-solar wind interaction region with momentum exchange by elastic collisions, mass-loading through ion pick-up, and Lorentz forces of the advected magnetic field. The results, both inside and outside of the contact surface, are discussed and compared with the relevant HIS ion mass spectra.

Wegmann, R.↗
NASA NTRS1988

Electron energy deposition in N2 gas

The processes by which energetic electrons lose energy in a weakly ionized gas of molecular nitrogen are analyzed and calculations are carried out taking into account the discrete nature of the excitation processes. The excitation, ionization, dissociation and heating efficiencies are computed for energies up to 200 eV absorbed in a gas with fractional ionizations varying from 10(-6) to 10(-2). Individual vibrational excitations up to the seventh vibrational level are presented.

Fox, J. L.↗
NASA NTRS1990

Ab initio R-matrix calculations of e+-molecule scattering

The adaptation of the molecular R-matrix method, originally developed for electron-molecule collision studies, to positron scattering is discussed. Ab initio R-matrix calculations are presented for collisions of low energy positrons with a number of diatomic systems including H2, HF and N2. Differential elastic cross sections for positron-H2 show a minimum at about 45 deg for collision energies between 0.3 and 0.5 Ryd. The calculations predict a bound state of positronHF. Calculations on inelastic processes in N2 and O2 are also discussed.

Danby, Grahame↗
NASA NTRS1990

A relationship between the integrated CO intensity and the radio continuum emission in spiral galaxies

In an effort to determine the role played by cosmic ray electrons and interstellar radiation fields on the collapse of molecular clouds, a survey was begun to investigate the relationship between the radio continuum brightness emission and the integrated CO intensity in spiral galaxies. The investigation was done on two scales; a global galaxy to galaxy comparison of integrated disk values, and a ring-averaged study over the disks of individual galaxies. For the large-scale survey, radio continuum flux densities integrated over the full disk at 1.49 GHz were taken from Condon (1987) and the total CO fluxes were taken from Verter (1985). The galaxies with values included in the two catalogs are displayed. It can be seen that a good correlation exists between the integrated CO emission and radio continuum emission.

Adler, D. S.↗
NASA NTRS1999

EGRET Observations of the Diffuse Gamma-Ray Emission in Orion: Analysis Through Cycle 6

We present a study of the high-energy diffuse emission observed toward Orion by the Energetic Gamma-Ray Experiment Telescope (EGRET) on the Compton Gamma-Ray Observatory. The total exposure by EGRET in this region has increased by more than a factor of two since a previous study. A simple model for the diffuse emission adequately fits the data; no significant point sources are detected in the region studied (1 = 195 deg to 220 deg and b = -25 deg to -10 deg) in either the composite dataset or in two separate groups of EGRET viewing periods considered. The gamma-ray emissivity in Orion is found to be (1.65 +/- 0.11) x 10(exp -26)/s.sr for E > 100 MeV, and the differential emissivity is well-described as a combination of contributions from cosmic-ray electrons and protons with approximately the local density. The molecular mass calibrating ratio is N(H2)/W(sub CO) = (1.35 +/- 0.15) x 10(exp 20)/sq cm.(K.km/s).

Digel, S. W.↗
NASA NTRS1998

X-Ray Diffraction Analysis of NLO Crystals: Traditional Applications and More New Opportunities

Single crystal X-ray diffraction analysis is one of the more important methods for the molecular and crystal structure determination of matter and therefore it has a great importance in material science including design and engineering of different compounds with non-linear optical (NLO) properties. It was shown in our previous publications that this method provides unique information about molecular structure of NLO compounds, their crystal symmetry and crystal packing arrays, molecular conformation and geometries and many other structural and electronic characteristics that are important for understanding the nature of NLO properties of solids. A very new application of the X-ray diffraction method is related to analysis of the electron density distribution p(r) in crystals and some of its characteristics (atomic and group charges, dipole and higher multipole moments, etc.), that may be obtained directly form the diffraction measurements. In the present work, we will discuss our preliminary low temperature high-resolution X-ray data for the m-nitroaniline (mNA) single crystal (VI). This is one of the "classical" organic NLO materials and electron density distribution analysis in this simple compound has a great scientific interest.

Antipin, Mikhail Yu.↗
NASA NTRS1996

Determination of Highly Accurate Heats of Formation

Two approaches for directly computing a molecular heat of formation based on sophisticated ab initio electronic structure theory axe discussed and example calculations are presented for several molecules of interest in atmospheric chemistry including HNO and CICN. The accuracy of these approaches for a small subset of the molecules is demonstrated by comparison to very accurate experimental data. A third approach for evaluating accurate heats of formation consists of combining experimental and theoretical data. The potential for this method to provide reliable thermochemical data on many molecules using accurate experimental beats of formation for only a small number of species is demonstrated by giving accurate (Delta)H(sup 0, sub f) quantities for a host of fluorine, chlorine, and bromine oxide and nitrogen oxide compounds. Potential pitfalls in all three approaches are discussed.

Lee, Timothy J.↗
NASA NTRS1997

Toroidal Single Wall Carbon Nanotubes in Fullerene Crop Circles

We investigate energetics and structure of circular and polygonal single wall carbon nanotubes (SWNTs) using large scale molecular simulations on NAS SP2, motivated by their unusual electronic and magnetic properties. The circular tori are formed by bending tube (no net whereas the polygonal tori are constructed by turning the joint of two tubes of (n, n), (n+1, n-1) and (n+2, n-2) with topological pentagon-heptagon defect, in which n =5, 8 and 10. The strain energy of circular tori relative to straight tube decreases by I/D(sup 2) where D is torus diameter. As D increases, these tori change from buckling to an energetically stable state. The stable tori are perfect circular in both toroidal and tubular geometry with strain less than 0. 03 eV/atom when D greater than 10, 20 and 40 nm for torus (5,5), (8,8) and (10, 10). Polygonal tori, whose strain is proportional to the number of defects and I/D are energetically stable even for D less than 10 nm. However, their strain is higher than that of perfect circular tori. In addition, the local maximum strain of polygonal tori is much higher than that of perfect circular tori. It is approx. 0.03 eV/atom or less for perfect circular torus (5,5), but 0.13 and 0.21 eV/atom for polygonal tori (6,4)/(5,5) and (7,3)/(5,5). Therefore, we conclude that the circular tori with no topological defects are more energetically stable and kinetically accessible than the polygonal tori containing the pentagon-heptagon defects for the laser-grown SWNTs and Fullerene crop circles.

Han, Jie↗
NASA NTRS2016

Exploring Surface Analysis Techniques for the Detection of Molecular Contaminants on Spacecraft

Molecular contamination is a known area of concern for spacecraft. To mitigate this risk, projects involving space flight hardware set requirements in a contamination control plan that establishes an allocation budget for the exposure of non-volatile residues (NVR) onto critical surfaces. The purpose of this work will focus on non-contact surface analysis and in situ monitoring to mitigate molecular contamination on space flight hardware. By using Scanning Electron Microscopy and Energy Dispersive Spectroscopy (SEM-EDS) with Raman Spectroscopy, an unlikely contaminant was identified on space flight hardware. Using traditional and surface analysis methods provided the broader view of the contamination sources allowing for best fit solutions to prevent any future exposure.

Rutherford, Gugu N.↗
NASA NTRSDate not supplied

Experimental and Theoretical Needs for the JWST Early Release Science Program on Radiative Feedback from Massive Stars (PDRs4ALL): III. A Quantum Chemistry Perspective

Massive stars disrupt their natal molecular cloud material by dissociating molecules, ionizing atoms and molecules, and heating the gas and dust. These processes drive the evolution of interstellar matter in our Galaxy and throughout the Universe from the era of vigorous star formation at z=1-3 to the present day. Much of this interaction occurs in Photo- Dissociation Regions (PDRs) where far-ultraviolet photons of these stars create a largely neutral, but warm region of gas and dust. PDR emission dominates the IR spectra of starforming galaxies and provides a unique tool to study the physical and chemical processes that are relevant for inter- and circumstellar media including diffuse clouds, molecular cloud and protoplanetary disk surfaces, and starburst galaxies. The ERS program ID1288 is dedicated to provide template data as well as data processing and analysis tools for PDRs. To this end, it will observe the Orion Bar, the proto-typical PDR situated in the nearby Orion Nebula, using NIRSpec IFU, MIRI IFU, and NIRCAM and MIRI imaging. These observations will, for the first time, spatially resolve and perform a tomography of the PDR, revealing the individual IR spectral signatures from the key zones and sub-regions within the ionized gas, the PDR, and the molecular cloud. Quantum chemistry can be used to determine molecular data such as ionization potentials, chemical reaction rates, electronic spectra, dissociation energies, channels, and branching ratios, etc. These are often used in synergy with experiment to take advantage of the strengths of each approach. An area of active research is modeling the infrared (IR) emission spectra produced by PAH molecules, including the effects of anharmonicity. This will be important in the interpretation of JWST data which will yield higher-resolution spectral data compared to Spitzer or ISO. Quantum chemistry methods can compute accurate anharmonic IR absorption spectra of PAH molecules up to about 25 C atoms, and the results have been benchmarked against high-resolution experimental spectra. These feed into a quantum Monte Carlo (QMC) approach to generate temperature-dependent anharmonic IR emission spectra and then used to generate fully anharmonic cascade emission IR spectra of PAH molecules -- the very type of spectra that JWST will observe. Work continues to extend these methods to larger PAH molecules. We will discuss the current state of this work, as well as

Timothy Lee↗