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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Electron-Impact Ionization and Dissociative Ionization of Biomolecules

It is well recognized that secondary electrons play an important role in radiation damage to humans. Particularly important is the damage of DNA by electrons, potentially leading to mutagenesis. Molecular-level study of electron interaction with DNA provides information on the damage pathways and dominant mechanisms. Our study of electron-impact ionization of DNA fragments uses the improved binary-encounter dipole model and covers DNA bases, sugar phosphate backbone, and nucleotides. An additivity principle is observed. For example, the sum of the ionization cross sections of the separate deoxyribose and phosphate fragments is in close agreement with the C3(sup prime)- and C5 (sup prime)-deoxyribose-phospate cross sections, differing by less than 5%. Investigation of tandem double lesion initiated by electron-impact dissociative ionization of guanine, followed by proton reaction with the cytosine in the Watson-Crick pair, is currently being studied to see if tandem double lesion can be initiated by electron impact. Up to now only OH-induced tandem double lesion has been studied.

Huo, Winifred M.↗
NASA NTRSDate not supplied

REACTER: A Versatile Tool for Large-Scale Reactive Molecular Dynamics

Accurately describing reactive events over long length and time scales remains a grand challenge of computational materials science. REACTER is a general protocol for modeling chemical reactions using classical force fields, and is implemented in the popular molecular dynamics software LAMMPS. REACTER has a growing user base and has been used as a model-building tool for a variety of materials, including thermoplastics, thermosets, glassy materials and composites. The method has also been applied to accelerated modeling of reversible chemical reactions, such as the formation of electrochemical components for batteries. Recently, the REACTER protocol has received some major upgrades to enhance its ability to predict when reactions occur and to make it easier to use. Force field parameters can now be automatically assigned to newly created bonds, angles and other interactions. Advanced reaction constraints have also been added, including an Arrhenius constraint to enforce an effective activation energy, a root-mean-square-deviation option for complex geometrical constraints, and a constraint based on the total potential energy of the atoms involved in a reactive site. This potential energy constraint allows for the accurate reproduction of DFT-based tight-binding (DFTB3) predicted bond dissociation curves for mechanically induced bond breaking.

polymer simulations, molecular dynamics↗
NASA NTRS1958

Extreme Speeds and Thermodynamic States in Supersonic Flight

The increasing importance of high-speed flow leads to similar problems in various fields of research which are summarized in what follows. Typical of all cases is the conversion of high kinetic energy into extreme thermodynamic states with temperatures of several thousand degrees, frequently connected with dissociation and ionization of the gas involved. There is also a characteristic small sensitivity to the processes discussed in the case of gases of low molecular weight (light gases). The penetration of meteors into the atmosphere of the earth at astronomical speeds results in temperatures higher than those of the surface of the sun. Such temperatures may be produced in shock tubes, with light gases used as the driving gas. For supersonic fighters the problem of propulsion is less difficult to solve than the problem of large heating, on the surface and in the combustion chamber. Finally, for the space-travel rocket, astronomical speeds have to be reached which require the lightest possible gases as propellants. Here again, dissociation processes in the combustion chamber are of considerable importance.

Oswatitsch, Klaus↗
NASA NTRS1982

Effective photodissociation cross sections for molecular oxygen and nitric oxide in the Schumann-Runge bands

Accurate calculations of the atmospheric opacity and the photodissociation rate of molecular oxygen in the Schumann-Runge bands (175-205) are necessary for modeling chemistry in the terrestrial upper atmosphere. The present investigation is concerned with a single simple parameterization of effective cross sections which can be used to calculate both O2 opacity and dissociation rates. Use is made of a zenith angle dependent factor which accounts for variations shown in detailed calculations. The conducted analysis is based on the results of Frederick and Hudson (1980). Attention is given to molecular oxygen effective cross sections and nitric oxide effective cross sections. It is found that the depth of the atmosphere to which solar radiation in the 175-200 nm spectral region penetrates is a sensitive function of the rotational line widths in the Schumann-Runge bands. The oscillator strength for each band measures the cross section integrated over the band while the line width determine how the absorption is distributed in wavenumber.

Allen, M.↗
NASA NTRS1991

Observations of forbidden Si II (35 microns) and Si I (25 microns) in Orion - Evidence of a wind shock near IRc2

Forbidden Si II and Si I line emission from Orion's BN-KL was measured using a cryogenic grating spectrometer aboard NASA's Kuiper Airborne Observatory. It is believed that the bulk of the forbidden Si II emission in Orion originates in photodissociated gas at the interface between the H II region and its parent molecular cloud. There is, however, a twofold enhancement in forbidden Si II emission near IRc2, which is attributed to fast dissociative J-shock where the wind from IRc2 impact slower moving material. Model fits suggest a silicon gas-phase depletion near ITc2 of 0.3-1.0 relative to solar. The spatial distribution of the forbidden Si II emission has a centralized peak.

Haas, Michael R.↗
NASA NTRS1997

Characteristics of an Electron Cyclotron Resonance Plasma Source for the Production of Active Nitrogen Species in III-V Nitride Epitaxy

A simple analysis is provided to determine the characteristics of an electron cyclotron resonance (ECR) plasma source for the generation of active nitrogen species in the molecular beam epitaxy of III-V nitrides. The effects of reactor geometry, pressure, power, and flow rate on the dissociation efficiency and ion flux are presented. Pulsing the input power is proposed to reduce the ion flux.

Meyyappan, Meyya↗
NASA NTRS2003

Molecular Carbon in the Galaxy: Laboratory and Observational Studies

In a collaboration with the Mats Larsson group from Stockholm, we carried out a new measurement of the rate of dissociative recombination of H(sup *, sub j), using a new pulsed supersonic beam source of rotationally cold H(sup *, sub j). This source was first designed and characterized in our lab by IR cavity ringdown spectroscopy, determining a rotationaYtranslationa1 temperature of 20-60K, depending on conditions. This new source was then taken to Stockholm for the recombination rate studies at the CRYRING storage ring. The recombination rate constant measured against temperature yields values consistent with the most recent calculations, whereas previous experimental measurements varied over a range of 10(exp 4) and were poor agreement with theory. This is a crucial achievement for understanding the ion chemistry of diffuse clouds. Moreover, this result in combination with recent observations implies a greatly enhanced (factor of 40) cosmic ray ionization rate in a diffuse cloud (zeta Persei) relative to previous studies. The implications of this are discussed in our recent Nature paper. An enhanced cosmic-ray flux towards zeta Persei inferred from a laboratory study of the H(sup *, sub j)-e(sup -) recombination rate.

Saykally, Richard James↗
NASA NTRS1992

Development of a new model for vibration-dissociation coupling in nitrogen

A new model for vibration-dissociation coupling is derived using knowledge obtained from a simulation of the vibrational relaxation of heated nitrogen by collisional processes. This bilevel model is based on the assumption that nitrogen can be represented by two molecular species. The vibrational energy relaxation is represented by a modified form of the Landau-Teller equation. The effects of the bilevel model on a typical hypervelocity flowfield computation are examined and compared to the Park TTv model. Specifically, it is found that the bilevel model exhibits a decreased dissociation rate. This is believed to be due to the inhibition of dissociation by nonequilibrium vibrational relaxation.

Landrum, D. B.↗
NASA NTRS1983

NMR (Nuclear Magnetic Resonance) and macromolecular migration in a melt or in concentrated solutions

The purpose of this paper is to analyze the migration process of long polymer molecules in a melt or in concentrated solutions as it may be observed from the dynamics of the transverse magnetization of nuclear spins linked to these chains. The low frequency viscoelastic relaxation of polymer systems is known to be mainly controlled by the mechanism of dissociation of topological constraints excited on chains and which are called entanglements. This mechanism exhibits a strong dependence upon the chain molecular weight. These topological constraints also govern the diffusion process of polymer chains. So, the accurate description of the diffusion motion of a chain may be a convenient way to characterize disentanglement processes necessarily involved in any model proposed to explain viscoelastic effects.

Addad, J. P. C.↗
NASA NTRS2006

The Effect of Bonding on the Fragmentation of Small Systems

Recent dissociative recombination (DR) experiments have reported that the observed reaction products depend on the structure, bonding, and charge centre of the molecular ion. For examples, the dominant product channel observed in the DR of D5(+)(2), N2O2(+)(1), and D5O2(+)(3) suggests that the former two ions have the form D3(+) D2, and NO(+) NO(1), respectively, whilst the latter is known to have the form D2O D(+) D2O (3). Here we compare and contrast these observations by investigating the DR of one of the simplest such systems, Li(+) H2. This system, a weakly bound cluster with the charge centre located on the lithium atom, will provide us with an excellent opportunity for investigating the role played by the type of bonds and charge centre in the DR process.

Thomas, R. D.↗
NASA NTRS2016

Tandem Mass Spectrometry on a Miniaturized Laser Desorption Time-of-Flight Mass Spectrometer

Tandem mass spectrometry (MSMS) is a powerful and widely-used technique for identifying the molecular structure of organic constituents of a complex sample. Application of MSMS to the study of unknown planetary samples on a remote space mission would contribute to our understanding of the origin, evolution, and distribution of extraterrestrial organics in our solar system. Here we report on the realization of MSMS on a miniaturized laser desorption time-of-flight mass spectrometer (LD-TOF-MS), which is one of the most promising instrument types for future planetary missions. This achievement relies on two critical components: a curved-field reflectron and a pulsed-pin ion gate. These enable use of the complementary post-source decay (PSD) and laser-assisted collision induced dissociation (L-CID) MSMS methods on diverse measurement targets with only modest investment in instrument resources such as volume and weight. MSMS spectra of selected molecular targets in various organic standards exhibit excellent agreement when compared with results from a commercial, laboratory-scale TOF instrument, demonstrating the potential of this powerful technique in space and planetary environments.

Li, Xiang↗
NASA NTRS1990

Theoretical studies of important processes in planetary and comet atmospheres

Dissociative recombination (DR) reactions in planetary and comet atmospheres are discussed. A computer program was developed which determines DR cross sections and rates using potential curves and electronic capture widths. It uses Multi-Channel Quantum Defect Theory (MQDT) to include excited Rydberg resonance levels in the DR cross section and rate calculations. Each vibrational level of a molecular ion is the limit for an infinite series of Rydberg states. Above each ion vibrational level are Rydberg vibrational levels having higher ion levels as their series limit. These Rydberg vibrational levels are resonances, i.e., neutral states which are imbedded in the electron-molecular ion continuum. The process in which the Rydberg level causes an abrupt perturbation in the cross section for DR (because of interference between capture into the Rydberg level and capture into the repulsive dissociative state) is referred to as indirect recombination. The process in which the Rydberg levels are excluded and recombination goes from the entrance channel to the repulsive state is called direct recombination. The full DR process, i.e., both direct and indirect recombination, is the process of importance for planetary atmospheres. These ideas are illustrated with the new results for DR from excited ion vibrational levels of O2(+) into the dissociative state which leads to O(1S) + O(1D).

Guberman, Steven L.↗
NASA NTRS1996

Studies for the loss of atomic and molecular species for Io

A summary is presented for research undertaken, physical insight gained, and new directives identified in this project. Significant enhancements for the SO2 neutral cloud model and its dissociative products (SO, O2, O, S) as well as its application to investigating the amount of SO2+ measured by the Voyager PLS instrument in the plasma torus inside of Io's orbit are discussed. New excitation rates for UV and visible emission lines were incorporated in the O and S neutral cloud models, and the very preliminary analysis of UV observations near Io acquired in 1992 by the Hubble Space telescope is discussed. Observations for O('D) 6300 A emission near Io, preliminary reduction of these observations, and an initial assessment of these observations are presented. The analysis of 1985 sodium eclipse and emission data for Io has been completed and is contained in a paper in the Appendix. A larger data set for 1987 sodium emission observations, which will provide a new base for more detailed future studies, is described. A preliminary discussion is also presented for the likely nature of neutral gas clouds for the outer three Galilean satellites.

Smyth, William H.↗
NASA NTRS1985

Laboratory and astronomical identification of cyclopropenylidene, C3H2

Twenty-seven rotational lines of C3H2 have been identified in the laboratory or in astronomical sources, and the rotational and centrifugal distortion constants of this previously unobserved carbene ring determined to high accuracy. The assigned astronomical transitions include the strong, ubiquitous interstellar lines at 85,338 MHz and 18,343 MHz, which are the lowest lying transitions of ortho C3H2:2(12) to 1(01) and 1(10) to 1(01), respectively. Interstellar C3H2 can be rapidly formed by dissociative recombination of the very stable ion C3H3(+), which in turn can be produced from acetylene in only two stars. In standard molecular sources such as Ori A and Sgr B2, C3H2 is only moderately abundant, but in diffuse molecular clouds it may be one of the most abundant molecules. There is some radio spectroscopic evidence for two related molecules in Sgr B2 or TMC-1: ethynylmethylene HCCCH, a hypothetical carbon chain isomer, and cyclopropene, C3H4, a known, stable three-membered ring.

Thaddeus, P.↗
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 NTRS1991

Vibrational relaxation and dissociation in nitrogen

Calculations of the vibrational and dissociation transition probabilities are made for N2-N2 and N2-N collisions by means of a semiclassical N-state approximation. The flaws in previous techniques are reviewed, with special attention given to the prediction of overtones. The method presented ignores the effects of molecular rotation and employs a revised extended Rydberg intermolecular potential to describe diatom-diatom and diatom-atom collisions. The collision velocities investigated exhibit probabilities of less than unity by means of the N-state method. The continuum is quantized to treat dissociation, and the collision results demonstrate probability enhancements for V-V-T transitions in both bound-bound and bound-free transitions. The technique is of particular interest for the theoretical modeling of reentry flows such as those encountered in aerobraking maneuvers.

Varghese, Philip L.↗
NASA NTRS1999

Photodissociation Regions in the Interstellar Medium of Galaxies

The interstellar medium of galaxies is the reservoir out of which stars are born and into which stars inject newly created elements as they age. The physical properties of the interstellar medium are governed in part by the radiation emitted by these stars. Far-ultraviolet (6 eV less than h(nu) less than 13.6 eV) photons from massive stars dominate the heating and influence the chemistry of the neutral atomic gas and much of the molecular gas in galaxies. Predominantly neutral regions of the interstellar medium in which the heating and chemistry are regulated by far ultraviolet photons are termed Photo-Dissociation Regions (PDRs). These regions are the origin of most of the non-stellar infrared (IR) and the millimeter and submillimeter CO emission from galaxies. The importance of PDRs has become increasingly apparent with advances in IR and submillimeter astronomy. The IR emission from PDRs includes fine structure lines of C, C+, and O; rovibrational lines of H2, rotational lines of CO; broad middle features of polycyclic aromatic hydrocarbons; and a luminous underlying IR continuum from interstellar dust. The transition of H to H2 and C+ to CO occurs within PDRs. Comparison of observations with theoretical models of PDRs enables one to determine the density and temperature structure, the elemental abundances, the level of ionization, and the radiation field. PDR models have been applied to interstellar clouds near massive stars, planetary nebulae, red giant outflows, photoevaporating planetary disks around newly formed stars, diffuse clouds, the neutral intercloud medium, and molecular clouds in the interstellar radiation field-in summary, much of the interstellar medium in galaxies. Theoretical PDR models explain the observed correlations of the [CII] 158 microns with the COJ = 1-0 emission, the COJ = 1-0 luminosity with the interstellar molecular mass, and the [CII] 158 microns plus [OI] 63 microns luminosity with the IR continuum luminosity. On a more global scale, MR models predict the existence of two stable neutral phases of the interstellar medium, elucidate the formation and destruction of star-forming molecular clouds, and suggest radiation-induced feedback mechanisms that may regulate star formation rates and the column density of gas through giant molecular clouds.

Hollenbach, David J.↗