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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Star formation in the Galactic Center GMC cores: Sagittarius B2 and the dust ridge

The total far-infrared luminosity and the ionizing flux inferred from radio continuum observations of the Galactic center region imply a rate of star formation per unit mass of molecular material comparable to that in the Galactic disk. However, H2O and OH masers commonly found in sites of high-mass star formation are relatively rare in the nuclear disk. Far-infrared studies suggest that the formation rate of stars with masses greater than approximately 20 Solar Mass is reduced in the central region compared to the Galactic disk. Star formation might be suppressed currently in the central region as a result of the different geometry and strength of the magnetic fields there, which arguably might tend to inhibit cloud collapse. High gas pressures implied by observations of the diffuse X-ray emission suggest that giant molecular clouds (GMCs) in the nuclear disk may be held together by external pressure rather than self-gravity. The gravitational collapse leading to the formation of high density cores may thus be suppressed in all but the most massive clouds.

Lis, D. C.↗
NASA NTRS1977

An equation that describes material outgassing for contamination modeling

A generalization of the Clausius-Claperon equation for vapor pressure is made for an outgassing material. The expression is derived using Langmuir's equation for the outgassing rate of a material and using an empirical equation for the vapor pressure of a material as a function of its molecular weight and temperature. Also, outgassing rate equations are derived in terms of the vapor pressure of the outgassing material for three general geometries.

Heslin, T. M.↗
NASA NTRS1997

Formation of Carbon Nanotube Based Gears: Quantum Chemistry and Molecular Mechanics Study of the Electrophilic Addition of o-Benzyne to Fullerenes, Graphene, and Nanotubes

Considerable progress has been made in recent years in chemical functionalization of fullerene molecules. In some cases, the predominant reaction products are different from those obtained (using the same reactants) from polycyclic aromatic hydrocarbons (PAHs). One such example is the cycloaddition of o-benzyne to C60. It is well established that benzyne adds across one of the rings in naphthalene, anthracene and other PAHs forming the [2+4] cycloaddition product (benzobicyclo[2.2.2.]-octatriene with naphthalene and triptycene with anthracene). However, Hoke et al demonstrated that the only reaction path for o-benzyne with C60 leads to the [2+2] cycloaddition product in which benzyne adds across one of the interpentagonal bonds (forming a cyclobutene ring in the process). Either reaction product results in a loss of aromaticity and distortion of the PAH or fullerene substrate, and in a loss of strain in the benzyne. It is not clear, however, why different products are preferred in these cases. In the current paper, we consider the stability of benzyne-nanotube adducts and the ability of Brenner's potential energy model to describe the structure and stability of these adducts. The Brenner potential has been widely used for describing diamondoid and graphitic carbon. Recently it has also been used for molecular mechanics and molecular dynamics simulations of fullerenes and nanotubes. However, it has not been tested for the case of functionalized fullerenes (especially with highly strained geometries). We use the Brenner potential for our companion nanogear simulations and believe that it should be calibrated to insure that those simulations are physically reasonable. In the present work, Density Functional theory (DFT) calculations are used to determine the preferred geometric structures and energetics for this calibration. The DFT method is a kind of ab initio quantum chemistry method for determining the electronic structure of molecules. For a given basis set expansion, it is comparable in accuracy to the MP2 method (better than Hartree Fock, but less accurate than more extensive electron correlation methods such as MP4 or CCSD). However, for systems with large numbers of basis functions it more efficient than any other methods that include electron correlation effects. In this presentation we show the results of DFT calculations for the reaction of benzyne with naphthalene, C60, and nanotube models. We compare energies for [2+2] and [2+4] cycloaddition products. The preferred products for the naphthalene and C60 reactions have been determined by experiment and, thus, these cases serve as a validation of our quantum chemical approach. We also compare the DFT and Brenner potential results. Finally we can predict the likelihood of reaction between benzyne and nanotubes.

Jaffe, Richard↗
NASA NTRS2008

Simplified Modeling of Oxidation of Hydrocarbons

A method of simplified computational modeling of oxidation of hydrocarbons is undergoing development. This is one of several developments needed to enable accurate computational simulation of turbulent, chemically reacting flows. At present, accurate computational simulation of such flows is difficult or impossible in most cases because (1) the numbers of grid points needed for adequate spatial resolution of turbulent flows in realistically complex geometries are beyond the capabilities of typical supercomputers now in use and (2) the combustion of typical hydrocarbons proceeds through decomposition into hundreds of molecular species interacting through thousands of reactions. Hence, the combination of detailed reaction- rate models with the fundamental flow equations yields flow models that are computationally prohibitive. Hence, further, a reduction of at least an order of magnitude in the dimension of reaction kinetics is one of the prerequisites for feasibility of computational simulation of turbulent, chemically reacting flows. In the present method of simplified modeling, all molecular species involved in the oxidation of hydrocarbons are classified as either light or heavy; heavy molecules are those having 3 or more carbon atoms. The light molecules are not subject to meaningful decomposition, and the heavy molecules are considered to decompose into only 13 specified constituent radicals, a few of which are listed in the table. One constructs a reduced-order model, suitable for use in estimating the release of heat and the evolution of temperature in combustion, from a base comprising the 13 constituent radicals plus a total of 26 other species that include the light molecules and related light free radicals. Then rather than following all possible species through their reaction coordinates, one follows only the reduced set of reaction coordinates of the base. The behavior of the base was examined in test computational simulations of the combustion of heptane in a stirred reactor at various initial pressures ranging from 0.1 to 6 MPa. Most of the simulations were performed for stoichiometric mixtures; some were performed for fuel/oxygen mole ratios of 1/2 and 2.

Bellan, Josette↗
NASA NTRS2001

Ranges of Applicability for the Continuum-beam Model in the Constitutive Analysis of Carbon Nanotubes: Nanotubes or Nano-beams?

Ranges of validity for the continuum-beam model, the length-scale effects and continuum assumptions are analyzed in the framework of scaling analysis of NT structure. Two coupled criteria for the applicability of the continuum model are presented. Scaling analysis of NT buckling and geometric parameters (e.g., diameter and length) is carried out to determine the key non-dimensional parameters that control the buckling strains and modes of NT buckling. A model applicability map, which represents two classes of NTs, is constructed in the space of non-dimensional parameters. In an analogy with continuum mechanics, a mechanical law of geometric similitude is presented for two classes of beam-like NTs having different geometries. Expressions for the critical buckling loads and strains are tailored for the distinct groups of NTs and compared with the data provided by the molecular dynamics simulations. Implications for molecular dynamics simulations and the NT-based scanning probes are discussed.

Harik, Vasyl Michael↗
NASA NTRS1999

Demonstration of Imaging Flow Diagnostics Using Rayleigh Scattering in Langley 0.3-Meter Transonic Cryogenic Tunnel

The feasibility of using the Rayleigh scattering technique for molecular density imaging of the free-stream flow field in the Langley 0.3-Meter Transonic Cryogenic Tunnel has been experimentally demonstrated. The Rayleigh scattering was viewed with a near-backward geometry with a frequency-doubled output from a diode-pumped CW Nd:YAG laser and an intensified charge-coupled device camera. Measurements performed in the range of free-stream densities from 3 x 10(exp 25) to 24 x 10(exp 25) molecules/cu m indicate that the observed relative Rayleigh signal levels are approximately linear with flow field density. The absolute signal levels agree (within approx. 30 percent) with the expected signal levels computed based on the well-known quantities of flow field density, Rayleigh scattering cross section for N2, solid angle of collection, transmission of the optics, and the independently calibrated camera sensitivity. These results show that the flow field in this facility is primarily molecular (i.e., not contaminated by clusters) and that Rayleigh scattering is a viable technique for quantitative nonintrusive diagnostics in this facility.

Shirinzadeh, B.↗
NASA NTRS1993

Comprehensive investigation of HgCdTe metalorganic chemical vapor deposition

The principal objective of this experimental and theoretical research program was to explore the possibility of depositing high quality epitaxial CdTe and HgCdTe at very low pressures through metalorganic chemical vapor deposition (MOCVD). We explored two important aspects of this potential process: (1) the interaction of molecular flow transport and deposition in an MOCVD reactor with a commercial configuration, and (2) the kinetics of metal alkyl source gas adsorption, decomposition and desorption from the growing film surface using ultra high vacuum surface science reaction techniques. To explore the transport-reaction issue, we have developed a reaction engineering analysis of a multiple wafer-in-tube ultrahigh vacuum chemical vapor deposition (UHV/CVD) reactor which allows an estimate of wafer or substrate throughput for a reactor of fixed geometry and a given deposition chemistry with specified film thickness uniformity constraints. The model employs a description of ballistic transport and reaction based on the pseudo-steady approximation to the Boltzmann equation in the limit of pure molecular flow. The model representation takes the form of an integral equation for the flux of each reactant or intermediate species to the wafer surfaces. Expressions for the reactive sticking coefficients (RSC) for each species must be incorporated in the term which represents reemission from a wafer surface. The interactions of MOCVD precursors with Si and CdTe were investigated using temperature programmed desorption (TPD) in ultra high vacuum combined with Auger electron spectroscopy (AES). These studies revealed that diethyltellurium (DETe) and dimethylcadmium (DMCd) adsorb weakly on clean Si(100) and desorb upon heating without decomposing. These precursors adsorb both weakly and strongly on CdTe(111)A, with DMCd exhibiting the stronger interaction with the surface than DETe.

Raupp, Gregory B.↗
NASA NTRS1993

Spacecraft contamination investigation by direct simulation Monte Carlo - Contamination on UARS/HALOE

A three-dimensional version of the direct simulation Monte Carlo method is adapted to study the contamination environment surrounding a highly detailed model of the Upper Atmosphere Research Satellite, with the ultimate goal of estimating the cumulative level of molecular deposits on critical optical surfaces of the Halogen Occultation Experiment. Emphasis is placed on describing the development of preprocessing codes that simplify the incorporation of geometry and outgassing data into the main run code. A novel use of parallel processing software allows use of multiple processors to solve different regions of the overall flowfield. Initial results relating to contaminant cloud structure, cloud composition, and statistics of simulated molecules impinging on the Halogen Occultation telescope's aperture plane are presented, along with data related to code performance.

Rault, Didier F. G.↗
NASA NTRS2005

Solid State Digital Propulsion "Cluster Thrusters" For Small Satellites Using High Performance Electrically Controlled Extinguishable Solid Propellants (ECESP)

Electrically controlled extinguishable solid propellants (ESCSP) are capable of multiple ignitions, extinguishments and throttle control by the application of electrical power. Both core and end burning no moving parts ECESP grains/motors to three inches in diameter have now been tested. Ongoing research has led to a newer family of even higher performance ECESP providing up to 10% higher performance, manufacturing ease, and significantly higher electrical conduction. The high conductivity was not found to be desirable for larger motors; however it is ideal for downward scaling to micro and pico- propulsion applications with a web thickness of less than 0.125 inch/ diameter. As a solid solution propellant, this ECESP is molecularly uniform, having no granular structure. Because of this homogeneity and workable viscosity it can be directly cast into thin layers or vacuum cast into complex geometries. Both coaxial and grain stacks have been demonstrated. Combining individual propellant coaxial grains and/or grain stacks together form three-dimensional arrays yield modular cluster thrusters. Adoption of fabless manufacturing methods and standards from the electronics industry will provide custom, highly reproducible micro-propulsion arrays and clusters at low costs. These stack and cluster thruster designs provide a small footprint saving spacecraft surface area for solar panels and/or experiments. The simplicity of these thrusters will enable their broad use on micro-pico satellites for primary propulsion, ACS and formation flying applications. Larger spacecraft may find uses for ECESP thrusters on extended booms, on-orbit refueling, pneumatic actuators, and gas generators.

Sawka, Wayne N.↗
NASA NTRS1991

All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

Dyall, Kenneth G.↗
NASA NTRS1993

All-electron molecular Dirac-Hartree-Fock calculations - Properties of the group IV monoxides GeO, SnO, and PbO

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

Dyall, Kenneth G.↗
NASA NTRS1979

Far-infrared observations of the Lagoon Nebula /M8/

Large-beam far-infrared photometry is used to estimate the dust temperature and mass, geometry, and energetics of the Lagoon Nebula (M8). Most of the data can be explained in terms of the visible star cluster, NGC 6530, heating a dense molecular cloud that lies behind it. The source M8E, however, may be heated internally, and appears to be a likely site of very recent star formation. The associated molecular cloud may be the location of future stellar formation activity as well.

Thronson, H. A., Jr.↗
NASA NTRS1985

Structure and properties of polyethylene films used in heavy lift balloons

The following features of five polyethylene films used by NASA in the construction of heavy lift balloons have been examined: molecular weight, molecular weight distribution, branching, melting behavior, density, surface texture, birefringence, orientation of crystalline regions, unlaxial deformation in the machine and transverse directions, and the effect of sample geometry and strain rate on deformation behavior. The goal of this exploratory study was to determine whether there are significant differences in any of the above mentioned features, or combination of features between the films. The acquisition of such information is a first step towards determining whether there are any specific correlations between film characteristics and the incidence of catastrophic failure of balloons during ascent through the troposphere. This exploratory study has resulted in the identification of similarities and differences between various features of the films.

Khoury, F.↗
NASA NTRS2008

Bonding by Hydroxide-Catalyzed Hydration and Dehydration

A simple, inexpensive method for bonding solid objects exploits hydroxide-catalyzed hydration and dehydration to form silicate-like networks in thin surface and interfacial layers between the objects. The method can be practiced at room temperature or over a wide range of temperatures. The method was developed especially to enable the formation of precise, reliable bonds between precise optical components. The bonds thus formed exhibit the precision and transparency of bonds formed by the conventional optical-contact method and the strength and reliability of high-temperature frit bonds. The method also lends itself to numerous non-optical applications in which there are requirements for precise bonds and/or requirements for bonds, whether precise or imprecise, that can reliably withstand severe environmental conditions. Categories of such non-optical applications include forming composite materials, coating substrates, forming laminate structures, and preparing objects of defined geometry and composition. The method is applicable to materials that either (1) can form silicate-like networks in the sense that they have silicate-like molecular structures that are extensible into silicate-like networks or (2) can be chemically linked to silicate-like networks by means of hydroxide-catalyzed hydration and dehydration. When hydrated, a material of either type features surface hydroxyl (-OH) groups. In this method, a silicate-like network that bonds two substrates can be formed either by a bonding material alone or by the bonding material together with material from either or both of the substrates. Typically, an aqueous hydroxide bonding solution is dispensed and allowed to flow between the mating surfaces by capillary action. If the surface figures of the substrates do not match precisely, bonding could be improved by including a filling material in the bonding solution. Preferably, the filling material should include at least one ingredient that can be hydrated to have exposed hydroxyl groups and that can be chemically linked, by hydroxide catalysis, to a silicate-like network. The silicate-like network could be generated in situ from the filling material and/or substrate material, or could be originally present in the bonding material.

Gwo, Dz-Hung↗
NASA NTRS2000

Recent Results for AGN Observed by the Rossi X-Ray Timing Explorer

The Rossi X-ray Timing Explorer (RXTE) has produced many excellent observations of active galaxies, providing the best sensitivity in the 10 - 20 keV range so far. This presentation reports selected RTXE data for AGN in the context of the currently popular models. One is the recent result for two Seyfert 1 galaxies, NGC 5548 and IC4329a: both show the "canonical" Seyfert I X-ray spectra, with an underlying power law, plus Gaussian iron K line and Compton reflection. Interestingly, in both cases, the profile of the Fe K line does not extend as far to the red as seen in the famous NCG-6-30-15, and this indicates that the regions where the Fe K lines originate in AGN are diverse. Independently, in both objects we see a strong spectral variability of the primary continua, which soften as the sources brighten. The second result is for the heavily absorbed Seyfert 2 NGC 4945. The RXTE data confirm the strong absorption corresponding to the optical depth to electron scattering of about 2, but also reveal rapid variability of the hard (8-30 keV) X-ray emission on a time scale of a day or less. This suggests that for NGC 4945, the putative parsec-size molecular torus cannot be both geometrically and optically thick, and implies that the Cosmic X-ray Background is unlikely to be made up primarily of AGN with geometry as inferred for this object.

Madejski, G. M.↗
NASA NTRS1999

Nano-Plasticity of Single-Wall Carbon Nanotubes Under Uniaxial Compression

Nano-plasticity of thin single-wall carbon nanotubes under uniaxial compression is investigated through generalized tight-binding molecular dynamics (GTBMD) and ab-initio electronic structure methods. A novel mechanism of nano-plasticity of carbon nanotubes under uniaxial compression is observed in which bonding geometry collapses from a graphitic (sp(sup 2)) to a localized diamond like (sp(sup 3)) reconstruction. The computed critical stress (approximately equals 153 G Pa) and the shape of the resulting plastic deformation is in good agreement with recent experimental observation of collapse and fracture of compressed carbon nanotubes in polymer composites.

Srivastava, Deepak↗
NASA NTRSDate not supplied

Multiscale Analysis of Thermo-Mechanical Behavior of Boron Nitride-Reinforced Epoxy Nanocomposites

The effect of size, shape, morphology, and arrangement of micro constituents of Boron Nitrite (BN) nanoplatelet/epoxy composites on their properties were investigated using a multi scale approach that includes Molecular Dynamics (MD) and micromechanics. The thermo-mechanical properties of the composites were evaluated using molecular theory and the analysis showed that the elastic constants of BN/epoxy composites were not severely affected by temperature. Also, the micromechanical analysis of Generalized Method of Cells (GMC) was utilized at higher length scale to evaluate elastic properties of the composites, for different geometries and arrangements of micro constituents. The predicted results of the analysis showed that the size, aspect ratios, morphology, and the arrangements of inclusions in BN/epoxy nanocomposites all have remarkable effect on the mechanical performances of the material systems.

nanocomposites↗
NASA NTRS2020

HAWC plus Far-infrared Observations of the Magnetic Field Geometry in M51 and NGC 891

Stratospheric Observatory for Infrared Astronomy High-resolution Airborne Wideband Camera Plus polarimetry at154μm is reported for the face-on galaxy M51 and the edge-on galaxy NGC 891. For M51, the polarization vectors generally follow the spiral pattern defined by the molecular gas distribution, the far-infrared(FIR) intensity contours, and other tracers of star formation. The fractional polarization is much lower in the FIR-bright central regions than in the outer regions, and we rule out loss of grain alignment and variations in magnetic field strength as causes. When compared with existing synchrotron observations, which sample different regions with different weighting, we find the net position angles are strongly correlated, the fractional polarizations are moderately correlated, but the polarized intensities are uncorrelated. We argue that the low fractional polarization in the central regions must be due to significant numbers of highly turbulent segments across the beam and along lines of sight in the beam in the central 3 kpc of M51. For NGC 891, the FIR polarization vectors within an intensity contour of1500-MJy sr1are oriented very close to the plane of the galaxy. The FIR polarimetry is probably sampling the magnetic field geometry in NGC 891 much deeper into the disk than is possible with NIR polarimetry and radio synchrotron measurements. In some locations in NGC 891, the FIR polarization is very low, suggesting we are preferentially viewing the magnetic field mostly along the line of sight, down the length of embedded spiral arms. There is tentative evidence for a vertical field in the polarized emission off the plane of the disk.

Disk galaxies↗