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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
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 NTRS1995

Ionization cross-sections for the production of positive ions from H2O by electron impact

Water is present in the atmospheres of 6 of the 9 planets. Cross section values for the direct and partial ionization of H2O by electron impact have been measured and compared with previously published data. The present measurements have been carried out from thresholds to 1 KeV by utilizing a crossed electron beam and molecular beam collision geometry and an improved ion extraction technique.

planetary atmospheres↗
NASA NTRS1988

Computer modeling of polymers

A Polymer Molecular Analysis Display System (p-MADS) was developed for computer modeling of polymers. This method of modeling allows for the theoretical calculation of molecular properties such as equilibrium geometries, conformational energies, heats of formations, crystal packing arrangements, and other properties. Furthermore, p-MADS has the following capabilities: constructing molecules from internal coordinates (bonds length, angles, and dihedral angles), Cartesian coordinates (such as X-ray structures), or from stick drawings; manipulating molecules using graphics and making hard copy representation of the molecules on a graphics printer; and performing geometry optimization calculations on molecules using the methods of molecular mechanics or molecular orbital theory.

Green, Terry J.↗
NASA NTRS1984

Identification of the SiCC radical toward IC +10216 - The first molecular ring in an astronomical source

In the radio spectrum of the envelope of the evolved carbon star IRC +10216, the fraction of lines from exotic molecules seldom or never observed in the terrestrial laboratory is exceptionally high. At least 20 lines have not been identified, and it is not known whether one, two, or a number of new molecules are involved. It is shown in the present investigation that nine of the previously unidentified lines in IRC +10216 are produced by SiCC, a radical long known to exist in stellar atmospheres. The true ground-state geometry of this radical has only been obtained recently on the basis of an elegant two-photon ionization experiment in a supersonic molecular beam. Information regarding the molecular geometry and lower rotational levels of SiCC is presented in a graph. The intensities of the SiCC lines confirm the assignments, yield new data on the temperature and density in the envelope of IRC +10216, and indicate that the amount of SiCC there is substantial.

Thaddeus, P.↗
NASA NTRS1987

Mass outflows associated with young stellar objects

Properties of optical and molecular outflows associated with young stellar objects are discussed with emphasis placed on new results concerning outflow energetics, collimating structures, and the relationship between the outflow properties and the magnetic field geometry characterizing the host molecular clouds. Particular consideration is given to the IRAS observations of YSO mass outflows, which reveal extended far-IR emission associated with high-velocity molecular gas and in which a number of disk-like structures associated with YSO outflow sources were resolved. The disk axes appeared to lie along the direction of molecular outflows or stellar jets. The mass outflows showed a remarkable tendency to align along the direction of the magnetic fields which thread their host molecular clouds, suggesting that the cloud magnetic field must play an important role in determining the flattening (and perhaps the rotation) of protostellar structures.

Strom, Stephen E.↗
NASA NTRS1976

Molecular shield - An orbiting low-density materials laboratory

Analysis of a molecular shield orbited at 200 km utilizes the kinetic theory of a drifting Maxwellian gas, applied to a hemispherical shell geometry containing internal sources. The molecular shield provides very low gas density conditions for materials experiments at low gravity, while the hemispherical geometry minimizes the internal surface/volume ratio. Deployment of the shield in orbit is described. Contributions to density by shield outgassing, by experiment outgassing, and by interaction with the orbiter are discussed separately. A jettisonable closure plate sealing the hemisphere minimizes any risk of experiment contamination during deployment.

Melfi, L. T., Jr.↗
NASA NTRS1997

Thermodynamic Studies of High Temperature Materials Via Knudsen Cell Mass Spectrometry

The Knudsen Cell technique is a classic technique from high temperature chemistry for studying condensed phase/vapor equilibria. It is based on a small enclosure, usually about 1 cm in diameter by 1 cm high, with an orifice of well-defined geometry. This forms a molecular beam which is analyzed with mass spectrometry. There are many applications to both fundamental and applied problems with high temperature materials. Specific measurements include vapor pressures and vapor compositions above solids, activities of alloy components, and fundamental gas/solid reactions. The basic system is shown. Our system can accommodate a wide range of samples, temperatures, and attachments, such as gas inlets. It is one of only about ten such systems world-wide.

Jacobson, Nathan S.↗
NASA NTRS2003

Dissociative Ionization of Aromatic and Heterocyclic Molecules

Space radiation poses a major health hazard to humans in space flight. The high-energy charged particles in space radiation ranging from protons to high atomic number, high-energy (HZE) particles, and the secondary species they produce, attack DNA, cells, and tissues. Of the potential hazards, long-term health effects such as carcinogenesis are likely linked to the DNA lesions caused by secondary electrons in the 1 - 30 eV range. Dissociative ionization (DI) is one of the electron collision processes that can damage the DNA, either directly by causing a DNA lesion, or indirectly by producing radicals and cations that attack the DNA. To understand this process, we have developed a theoretical model for DI. Our model makes use of the fact that electron motion is much faster than nuclear motion and assumes DI proceeds through a two-step process. The first step is electron-impact ionization resulting in a particular state of the molecular ion in the geometry of the neutral molecule. In the second step the ion undergoes unimolecular dissociation. Thus the DI cross section sigma(sup DI)(sub a) for channel a is given by sigma(sup DI)(sub a) = sigma(sup I)(sub a) P(sub D) with sigma(sup I)(sub a) the ionization cross section of channel a and P(sub D) the dissociation probability. This model has been applied to study the DI of H2O, NH3, and CH4, with results in good agreement with experiment. The ionization cross section sigma(sup I)(sub a) was calculated using the improved binary encounter-dipole model and the unimolecular dissociation probability P(sub D) obtained by following the minimum energy path determined by the gradients and Hessians of the electronic energy with respect to the nuclear coordinates of the ion. This model is used to study the DI from the low-lying channels of benzene and pyridine to understand the different product formation in aromatic and heterocyclic molecules. DI study of the DNA base thymine is underway. Solvent effects will also be discussed.

Huo, Winifred M.↗
NASA NTRS1993

Modeling study on the cleavage step of the self-splicing reaction in group I introns

A three-dimensional model of the Tetrahymena thermophila group I intron is used to further explore the catalytic mechanism of the transphosphorylation reaction of the cleavage step. Based on the coordinates of the catalytic core model proposed by Michel and Westhof (Michel, F., Westhof, E. J. Mol. Biol. 216, 585-610 (1990)), we first converted their ligation step model into a model of the cleavage step by the substitution of several bases and the removal of helix P9. Next, an attempt to place a trigonal bipyramidal transition state model in the active site revealed that this modified model for the cleavage step could not accommodate the transition state due to insufficient space. A lowering of P1 helix relative to surrounding helices provided the additional space required. Simultaneously, it provided a better starting geometry to model the molecular contacts proposed by Pyle et al. (Pyle, A. M., Murphy, F. L., Cech, T. R. Nature 358, 123-128. (1992)), based on mutational studies involving the J8/7 segment. Two hydrated Mg2+ complexes were placed in the active site of the ribozyme model, using the crystal structure of the functionally similar Klenow fragment (Beese, L.S., Steitz, T.A. EMBO J. 10, 25-33 (1991)) as a guide. The presence of two metal ions in the active site of the intron differs from previous models, which incorporate one metal ion in the catalytic site to fulfill the postulated roles of Mg2+ in catalysis. The reaction profile is simulated based on a trigonal bipyramidal transition state, and the role of the hydrated Mg2+ complexes in catalysis is further explored using molecular orbital calculations.

NASA Discipline Exobiology↗
NASA NTRS1994

The Infrared Reflection Nebula Around the Protostellar System in S140

We have studied the protostellar system in S140 at 2.2, 3.1 and 3.45 microns using a 128x128 InSb array at the Lick Observatory 3m telescope. Besides the protostellar sources, the data reveal a bright infrared reflection nebula. We have developed a simple model of this region and derived the physical conditions. IRSI is surrounded by a dense dusty disk viewed almost edge-on. Photons leaking out through the poles illuminate almost directly north and south the inner edge of a surrounding shell of molecular gas, Analysis of the observed colors and intensities of the NIR light, using Mie scattering theory, reveal that the dust grains in the molecular cloud are somewhat larger than in the general diffuse interstellar medium. Moreover, the incident light has a "cool" color temperature, approximately equals 800K, and likely originates from a dust photosphere close to the protostar. Finally, we find little H2O ice associated with the dusty disk around IRSI. Most of the 3.1 micron ice extinction arises instead from cool intervening molecular cloud material. We have compared our infrared dust observations with millimeter and radio observations of molecular gas associated with this region. The large scale structure observable in the molecular gas is indicative of the interaction between the protostellar wind and the surrounding molecular cloud rather than the geometry of the protostellar disk. We conclude that S140 is a young blister formed by this outflow on the side of a molecular cloud and viewed edge-on.

Harker, D.↗
NASA NTRS2013

Fast Molecular Outflows in Luminous Galaxy Mergers: Evidence for Quasar Feedback from Herschel

We report the results from a systematic search for molecular (OH 119 micron) outflows with Herschel/PACS in a sample of 43 nearby (z < 0.3) galaxy mergers, mostly ultraluminous infrared galaxies (ULIRGs) and QSOs. We find that the character of the OH feature (strength of the absorption relative to the emission) correlates with that of the 9.7 micron silicate feature, a measure of obscuration in ULIRGs. Unambiguous evidence for molecular outflows, based on the detection of OH absorption profiles with median velocities more blueshifted than−50 km/s, is seen in 26 (70%) of the 37 OH-detected targets, suggesting a wide-angle (approx. 145 deg.) outflow geometry. Conversely, unambiguous evidence for molecular inflows, based on the detection of OH absorption profiles with median velocities more redshifted than +50 km/s is seen in only four objects, suggesting a planar or filamentary geometry for the inflowing gas. Terminal outflow velocities of approx. −1000 km/s are measured in several objects, but median outflow velocities are typically approx.−200 km/s−1. While the outflow velocities show no statistically significant dependence on the star formation rate, they are distinctly more blueshifted among systems with large active galactic nucleus (AGN) fractions and luminosities [log (L(sub AGN)/L(sub solar)) => 11.8 +/- 0.3]. The quasars in these systems play a dominant role in driving the molecular outflows. However, the most AGN dominated systems, where OH is seen purely in emission, show relatively modest OH line widths, despite their large AGN luminosities, perhaps indicating that molecular outflows subside once the quasar has cleared a path through the obscuring material.

Outfows↗
NASA NTRS1974

Infrared measurements of stratospheric composition

The observational techniques and results of IR measurements of the minor and trace molecular composition of the lower stratosphere are reviewed. Emphasis is given to those theoretical aspects of the formation of emission and absorption spectra which affect the quantitative interpretation of observational data in terms of the vertical distribution of observed molecular species. The principal experimental techniques currently being used are briefly reviewed, followed by a detailed summary of current knowledge of the abundances and spatial variability of the known minor constituents. The question of the determination of the minimum detectable concentration of a constituent molecule and its relationship to the instrumental parameters, the molecular transition intensities, and observation geometry is discussed; upper limit concentrations are given for some additional species of importance in current stratospheric studies.

Farmer, C. B.↗
NASA NTRS1978

2.1 micron H2 emission - High-spectral-resolution observations of the Orion Nebula

High-resolution (45 km/sec) observations of the 2.12 micrometers molecular hydrogen emission line in the Orion Nebula reveal a single feature with delta V (FWHP) not exceeding 30 km/sec at a LSR velocity of + 9.5 + or - 4 km/sec. The results support the suggestion that the H2 emission is collisionally excited in a thin shock-heated layer inside the cool molecular cloud. For a spherical geometry the shock velocity is, therefore, constrained to be at most 15 km/sec.

Joyce, R. R.↗
NASA NTRS1986

Multistep modeling of protein structure: application to bungarotoxin

Modelling of bungarotoxin in atomic details is presented in this article. The model-building procedure utilizes the low-resolution crystal coordinates of the c-alpha atoms of bungarotoxin, sequence homology within the neurotoxin family, as well as high-resolution x-ray diffraction data of cobratoxin and erabutoxin. Our model-building procedure involves: (a) principles of comparative modelling, (b) embedding procedures of distance geometry, and (c) use of molecular mechanics for optimizing packing. The model is not only consistent with the c-alpha coordinates of crystal structure, but also agrees with solution conformational features of the triple-stranded beta sheet as observed by NOE measurements.

NASA Discipline Exobiology↗
NASA NTRS1992

Free volume variation with molecular weight of polymers

Free volume measurements were made in several molecular weight fractions of two different geometries of poly(arylene ether ketone)s. Free volumes were measured using positron lifetime spectroscopy. It has been observed that the free volume cell size V(sub f) varies with the molecular weight M of the test samples according to an equation of the form V(sub f) = AM(B), where A and B are constants. The molecular weights computed from the free volume cell sizes are in good agreement with the values measured by gel permeation chromatography.

Singh, Jag J.↗
NASA NTRS1996

Ultralow Friction in a Superconducting Magnetic Bearing

Passive levitation by superconducting magnetic bearings can be utilized in flywheels for energy storage. Basic design criteria of such a bearing are high levitation force, sufficient vertical and horizontal stability and low friction. A test facility was built for the measurement and evaluation of friction in a superconducting magnetic bearing as a function of operating temperature and pressure in the vacuum vessel. The bearing consists of a commercial disk shaped magnet levitated above single grain, melt-textured YBCO high-temperature superconductor material. The superconductor was conduction cooled by an integrated AEG tactical cryocooler. The temperature could be varied from 50 K to 80 K. The pressure in the vacuum chamber was varied from 1 bar to 10(exp -5) mbar. At the lowest pressure setting, the drag torque shows a linear frequency dependence over the entire range investigated (0 less than f less than 40 Hz). Magnetic friction, the frequency independent contribution, is very low. The frequency dependent drag torque is generated by molecular friction from molecule-surface collisions and by eddy currents. Given the specific geometry of the set-up and gas pressure, the molecular drag torque can be estimated. At a speed of 40 Hz, the coefficient of friction (drag-to-lift ratio) was measured to be mu = 1.6 x 10(exp -7) at 10(exp -5) mbar and T = 60 K. This is equivalent to a drag torque of 7.6 x 10(exp -10) Nm. Magnetic friction causes approx. 1% of the total losses. Molecular friction accounts for about 13% of the frequency dependent drag torque, the remaining 87% being due to eddy currents and losses from rotor unbalance. The specific energy loss is only 0.3% per hour.

Bornemann, Hans J.↗
NASA NTRS1992

Characterization of supersonic mixing in a nonreacting Mach 2 combustor

Planar measurements of the injection mole fraction distribution and the velocity field within a nonreacting model SCRAMJET combustor have been made using laser-induced iodine fluorescence. The combustor geometry investigated in this work is staged transverse injection of air into a Mach 2 freestream. A complete three-dimensional survey of the injectant mole fraction distribution has been generated and a single planar velocity measurement has been completed. The measurements reveal the dramatic effect of streamwise vortices on the mixing of the injectant in the near field of the injectors, as well as the rapid mixing generated by staging two field injectors. Analysis of the downstream decay of the maximum injectant mole fraction in this and other nonreacting combustor geometries indicates that the relative rate of injectant mixing well downstream of the injectors is independent of combustor geometry, combustor Mach number, and injectant molecular weight. Mixing within this region of the combustor is dominated by turbulent diffusion within the injectant plume. The transition of the dominant mixing mechanism, from vortex-driven mixing in the near field to turbulent diffusion in the far field, was found to occur in the region between 10 and 20 jet diameters downstream of the injectors.

Hollo, Steven D.↗
NASA NTRS1993

Numerical study of cathode emission constraints on cylindrical self-field MPD thruster performance

A stability equation relating thruster discharge current, argon propellant mass flow rate, and electrode geometry has been solved for a variety of cylindrical self-field MPD thruster configurations and discharge currents. Realistic values for cathode emission current densities were used to provide additional constraints on the thruster geometries. A two-dimensional MPD code was employed to provide better estimates of the maximum achievable specific impulse, thrust, and flow efficiency for cases of interest. The model results indicate that long life, cylindrical self-field MPD thrusters operated with argon propellant may not be able to provide specific impulse values in excess of 2100s. Alternate electrode geometries, applied magnetic fields, and/or low molecular weight propellants may be necessary to achieve higher values of specific impulse.

Lapointe, Michael R.↗