Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomic ordering”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Molecular Modeling for Calculation of Mechanical Properties of Epoxies with Moisture Ingress

Atomistic models of epoxy structures were built in order to assess the effect of crosslink degree, moisture content and temperature on the calculated properties of a typical representative generic epoxy. Each atomistic model had approximately 7000 atoms and was contained within a periodic boundary condition cell with edge lengths of about 4 nm. Four atomistic models were built with a range of crosslink degree and moisture content. Each of these structures was simulated at three temperatures: 300 K, 350 K, and 400 K. Elastic constants were calculated for these structures by monitoring the stress tensor as a function of applied strain deformations to the periodic boundary conditions. The mechanical properties showed reasonably consistent behavior with respect to these parameters. The moduli decreased with decreasing crosslink degree with increasing temperature. The moduli generally decreased with increasing moisture content, although this effect was not as consistent as that seen for temperature and crosslink degree.

Clancy, Thomas C.↗
NASA NTRS1992

Theoretical investigation of gas-surface interactions

The investigation into the appearance of intruder states from the negative continuum when some of the two-electron integrals were omitted was completed. The work shows that, provided all integrals involving core contracted functions in an atomic general contraction are included, or that the core functions are radially localized, meaningful results are obtained and intruder states do not appear. In the area of program development, the Dirac-Hartree-Fock (DHF) program for closed-shell polyatomic molecules was extended to permit Kramers-restricted open-shell DHF calculations with one electron in an open shell or one hole in a closed shell, or state-averaged DHF calculations over several particle or hole doublet states. One application of the open-shell code was to the KO molecule. Another major area of program development is the transformation of integrals from the scalar basis in which they are generated to the 2-spinor basis employed in parts of the DHF program, and hence to supermatrix form. Particularly concerning the omission of small component integrals, and with increase in availability of disk space, it is now possible to consider transforming the integrals. The use of ordered integrals, either in the scalar basis or in the 2-spinor basis, would considerably speed up the construction of the Fock matrix, and even more so if supermatrices were constructed. A considerable amount of effort was spent on analyzing the integral ordering and tranformation for the DHF program. The work of assessing the reliability of the relativistic effective core potentials (RECPs) was continued with calculation of the group IV monoxides. The perturbation of the metal atom provided by oxygen is expected to be larger than that provided by hydrogen and thus provide a better test of the qualification of the RECPs. Calculations on some platinum hydrides were carried out at nonrelativistic (NR), perturbation theory (PT) and DHF levels. Reprints of four papers describing this work are included.

Dyall, Kenneth G.↗
NASA NTRS1984

Structure-activity correlations for organophosphorus ester anticholinesterases. Part 2: CNDO/2 calculations applied to ester hydrolysis rates

Quantitative structure-activity relationships are presented for the hydrolysis of organophosphorus esters, RR'P(O)X, where R and R' are alkyl and/or alkoxy groups and X is fluorine, chlorine or a phenoxy group. CNDO/2 calculations provide values for molecular parameters that correlate with alkaline hydrolysis rates. For each subset of esters with the same leaving group, X, the CNDO-derived net atomic charge at the central phosphorus atom correlates well with the alkaline hydrolysis rate constants. For the whole set of esters with different leaving groups, equations are derived that relate charge, orbital energy and bond order to the hydrolysis rate constants.

Johnson, H.↗
NASA NTRS1990

Soot formation in shock-tube pyrolysis and oxidation of vinylacetylene

Soot formation in vinylacetylene, and vinylacetylene-oxygen argon-diluted mixtures was studied behind reflected shock waves by monitoring the attenuation of a 632.8-nm He-Ne laser beam. The experiments were performed at temperatures of 1600-2500 K, pressures of 2.08-3.09 bar, and total carbon atom concentrations of (1.99-2.05) x 10 to the 17th atoms/cu cm. The experimental results obtained in pyrolysis of vinylacetylene are similar to those of acetylene, both in the order of magnitude of the soot yield and the shape of its temperature dependence. The addition of oxygen to vinylacetylene shifts the soot bell to lower temperature and, distinct from all other hydrocarbons studied in this laboratory, accelerates the production of soot with reaction time. The experimental results are interpreted in terms of possible chemical reaction.

Frenklach, M.↗
NASA NTRS2000

Correlative Aspects of the Solar Electron Neutrino Flux and Solar Activity

Between 1970 and 1994, the Homestake Solar Neutrino Detector obtained 108 observations of the solar electron neutrino flux (less than 0.814 MeV). The "best fit" values derived from these observations suggest an average daily production rate of about 0.485 Ar-37 atom per day, a rate equivalent to about 2.6 SNU (solar neutrino units) or about a factor of 3 below the expected rate from the standard solar model. In order to explain, at least, a portion of this discrepancy, some researchers have speculated that the flux of solar neutrinos is variable, possibly being correlated with various markers of the solar cycle (e.g., sunspot number, the Ap index, etc.). In this paper, using the larger "standard data set," the issue of correlative behavior between solar electron neutrino flux and solar activity is re-examined. The results presented here clearly indicate that no statistically significant association exists between any of the usual markers of solar activity and the solar electron neutrino flux.

Wilson, Robert M.↗
NASA NTRS2000

The XMM-Newton View of Stellar Coronae: High-Resolution X-Ray Spectroscopy of Capella

We present the high-resolution RGS spectrum of the bright stellar binary Capella observed by the XMM-Newton satellite. A multi-thermal approach has been applied to fit the data and derive elemental abundances. The differential emission measure distribution is reconstructed using a Chebychev polynomial fit. The DEM shape is found to display a sharp peak around 7 MK, consistent with previous EUVE and ASCA results. A small but significant amount of emission measure is required around 1.8 MK in order to explain the O VII He-like triplet and the C VI Ly(alpha) line. Using the sensitivity to temperature of dielectronic recombination lines from O VI around 22 A, we confirm that the cool plasma temperature needs to be higher than 1.2 MK. In the approximation of a cool plasma described by one temperature, we used line ratios from the forbidden, intercombination, and resonance lines of the O VII triplet and derived an average density for the cool coronal plasma at the low density limit. A tentative study of line ratios from the M XI triplet gives an average temperature close to the sharp peak in emission measure and an average density of the order of 10(exp 12)cu cm, three orders of magnitude higher than for O VII. Implications for the coronal physics of Capella are discussed. We complement this paper with a discussion of the importance of the atomic code uncertainties on the spectral fitting procedure.

Audard, M.↗
NASA NTRS2003

Research on Spectroscopy, Opacity, and Atmospheres

For planetary and telluric atmosphere projects the solar irradiance spectrum is required as the input at the top of the atmosphere. It has never been observed. People ask me to compute it. I can compute it theoretically using both known and predicted lines and get agreement averaged over a nanometer but there is no way to predict the resolved spectrum when only half the lines are known. In other stars the situation is worse because the signal-to-noise and resolution of the observations are worse. Logically one has to know a priori what is in the spectrum in order to interpret it; there is not enough information in the observed spectrum itself (qualifiers are given). Basically we need a list of all the energy levels of all atoms and molecules that matter. From that list can be generated all the lines. With the energy levels and line positions known, one can measure gf values, lifetimes, damping, or one can determine a theoretical or semiempirical Hamiltonian whose eigenvalues and eigenvectors produce a good match to the observed data, and that can then be used to generate additional radiative and collisional data for atoms or molecules.

Kurucz, Robert L.↗
NASA NTRS2004

Kinetic and Thermodynamic Characterization of the Cobalt and Manganese Oxyhydroxide Cores Formed in Horse Spleen Ferritin

Horse spleen ferritin (HoSF) containing 800-1500 cobalt or 250-1200 manganese atoms as Co(O)OH and Mn(O)OH mineral cores within the HoSF interior (Co-HoSF and Mn-HoSF) was synthesized, and the chemical reactivity, kinetics of reduction, and the reduction potentials were measured. Microcoulometric and chemical reduction of HoSF containing the M(O)OH mineral core (M = Co or Mn) was rapid and quantitative with a reduction stoichiometry of 1.05+/-0.10 e/M forming a stable M(OH)2 mineral core. At pH 9.0, ascorbic acid (AH2), a two-electron reductant, effectively reduced the mineral cores; however, the reaction was incomplete and rapidly reached equilibrium. The addition of excess AH2 shifted the reaction to completion with a M(3+)/AH2 stoichiometry of 1.9-2.1, consistent with a single electron per metal atom reduction. The rate of reaction between M(0)OH and excess AH2 was measured by monitoring the decrease in mineral core absorbance with time. The reaction was first order in each reactant with second-order rate constants of 0.53 and 4.74/M/min, respectively, for Co- and Mn-HoSF at pH 9.0. From the variation of absorbance with increasing AH2 concentration, equilibrium constants at pH 9.0 of 5.0+/-1.9 for Co-HoSF and 2.9+/-0.9 for Mn-HoSF were calculated for 2M(O)OH + AH2 = 2M(OH)2 f D, where AH2 and D are ascorbic acid and dehydroascorbic acid, respectively. Consistent with these equilibrium constants, the standard potential for the reduction of Co(III)-HoSF is 42 mV more positive than that of the ascorbic acid reaction, while the standard potential of Mn(III)-HoSF is 27 mV positive relative to AH2. Fe(2+) in solution with Co- and Mn-HoSF under anaerobic conditions was oxidized to form Fe(O)OH within the HoSF interior, resulting in partial displacement of the Co or Mn by iron.

Zhang, Bo↗
NASA NTRSDate not supplied

Mixed-Domain Charge Transport in S-Se Alloys as a Li-S Battery Cathode Material

Lithium-sulfur batteries are emerging candidate systems for the next-generation long-range electric aircraft application owing to their potential to deliver high energy density per weight. Their cathodes are to be made primarily with sulfur, but sulfur by itself has much too low electron conductivity to serve as a useful cathode. An idea that has been suggested to overcome this bottleneck is to alloy sulfur with selenium in the hope that electron mobility, which is thought to improve charge transport at some expense of increased weight and reduced energy density. However, understanding of these alloy structures and their transport mechanism is insufficient, and electron mobility at varying degrees of selenium content is not well charted, which are critical for determining the optimum selenium content and testing whether this strategy is generally feasible. The difficulty of computationally characterizing these alloy systems is rooted in the structure. The structures of both sulfur and selenium exhibit eight-atom rings that pack together in various orientations to form their respective crystals. For one, because these crystals (and presumably their alloys as well) feature multiple polymorphs such that their structural coherence is rather unclear. Secondly, these are also relatively large systems (32 atoms per cell) with low-symmetry, which complicate computation both in terms of accuracy and efficiency. Thirdly, such semi-molecular, semi-crystalline structures lead to a combination of band-transport characteristics and hopping-transport characteristics, each of which is a domain with its own physics and set of computational, theoretical challenges. In addition, there is a general dearth of experimental transport data for sulfur-selenium alloys. In this study, we make a comprehensive attempt to tackle this problem using a wide array of first-principles methods. We generate special quasirandom structures to simulate alloy structures, and compute their first-principles Raman spectra for comparison with experimental data to ensure their structural soundness. We then proceed to use recently developed, state-of-the-art tool (AMSET) in order to efficiently compute electronic mobilities under band transport of pure sulfur, pure selenium, as well as their alloys of various compositions at a reasonable accuracy. We then sample numerous dimer configurations of nearest-neighbor eight-atom-ring-pairs and compute electronic hopping rates between them, which yields hopping mobility. A combination of these efforts lead to a general mapping of electron transport behaviors throughout the alloy range. Preliminary results show that introduction of selenium into sulfur initially damages electron mobility due to disorder but eventually improves it beyond that of pure sulfur with additional selenium content, ultimately peaking at the pure-selenium limit. Band transport dominates for holes in sulfur and electrons in selenium, but in all other cases, hopping transport is dominant. Ongoing efforts include determination of charge concentration and conductivity, as well as performing multiphysics modeling to determine the optimum selenium content for best tradeoff between conductivity and energy density for aircraft range.

Junsoo Park↗
NASA NTRS2006

Improved Oxygen-Beam Texturing of Glucose-Monitoring Optics

An improved method has been devised for using directed, hyperthermal beams of oxygen atoms and ions to impart desired textures to the tips of polymethylmethacrylate [PMMA] optical fibers to be used in monitoring the glucose content of blood. The improved method incorporates, but goes beyond, the method described in Texturing Blood-Glucose- Monitoring Optics Using Oxygen Beams (LEW-17642-1), NASA Tech Briefs, Vol. 29, No. 4 (April 2005), page 11a. The basic principle of operation of such a glucose-monitoring sensor is as follows: The textured surface of the optical fiber is coated with chemicals that interact with glucose in such a manner as to change the reflectance of the surface. Light is sent down the optical fiber and is reflected from, the textured surface. The resulting change in reflectance of the light is measured as an indication of the concentration of glucose. The required texture on the ends of the optical fibers is a landscape of microscopic cones or pillars having high aspect ratios (microscopic structures being taller than they are wide). The average distance between hills must be no more than about 5 mso that blood cells (which are wider) cannot enter the valleys between the hills, where they would interfere with optical sensing of glucose in the blood plasma. On the other hand, the plasma is required to enter the valleys, and high aspect ratio structures are needed to maximize the surface area in contact with the plasma, thereby making it possible to obtain a given level of optical glucose-measurement sensitivity with a relatively small volume of blood. There is an additional requirement that the hills be wide enough that a sufficient amount of light can propagate into them and, after reflection, can propagate out of them. The method described in the cited prior article produces a texture comprising cones and pillars that conform to the average-distance and aspect-ratio requirements. However, a significant fraction of the cones and pillars are so narrow that not enough light can propagate along them. The improved method makes it possible to form wider cones and pillars while still satisfying the average-distance and aspect-ratio requirements. In the improved method, as in the previously reported method, multiple optical fibers are first bundled together for simultaneous texturing of their distal tips. However, prior to texturing by exposure to an oxygen beam, the tips are first coated by vapor deposition of a thin, sparse layer of aluminum: The exposure to the aluminum vapor must be short enough (typically of the order of seconds) so that the aluminum nucleates into islands separated by uncoated areas. The coated tips are textured by exposure to a directed beam of hyperthermal (kinetic energy >1 eV) oxygen atoms and/or ions in a vacuum chamber, as in the previously reported method. The aluminum islands partially shield the underlying PMMA from oxidation and erosion by the beam, so that the cones or pillars remaining after texturing are wider than they would otherwise be. To some extent, the dimensions of the hills and the distances between them can be tailored through choice of the thickness of the aluminum coat and/or the oxygen-beam fluence. The figure illustrates an example of texturing of the tip of a PMMA optical fiber without and with prior aluminum coating.

Banks, Bruce A.↗
NASA NTRS2019

Design of Experiment for the Measurement of Aerosol Droplet Size Distribution of Temperature-Controlled Thermally Atomized Printed Electronic Inks

In-Space Manufacturing (ISM) centers around NASA’s growing need and ability to produce space technologies on demand in space. As the future of long term presence in space and deep space exploration approach, fundamental questions of our dependence on earth resupply to Low Earth Orbit (LEO) remain unanswered. ISM is leading various effort to evaluate the feasibility of producing essential spares and redundant parts on demand to enable a sustainable space-based supply chain model for part resupply. Among the parts and systems being considered, Avionics form the neural network of modern day aircraft and space vehicles providing a wealth of information ranging from Guidance, Navigation, and Control (GN&C) systems to on board Environmental Control and Life Support (ECLS) systems. Recent advances in the use of Aerosol Jet Technology to print Avionics components ranging from electrical traces on a circuit board to complex transistors and sensors raise the possibility of using such technology to reproduce or recreate electronic parts on demand with the help of custom electronics 3D printers. The challenge herein lies within the ability of such printers to generate and deposit an aerosol of electronic material utilizing processes independent of or enhanced by gravity to ensure controllably identical or improved behavior of the aerosol in an International Space Station (ISS) laboratory and on the ground. The behavior as well as the hazards and properties associated with such aerosols in a microgravity environment must be understood well in order to merit a feasible approach to utilizing them for manufacturing in space. In this report, we outline the experimental setup of a modified conventional vaping device to be used as the ideal gravity independent thermal atomization mechanism to generate aerosol. Our objective is to identify the ideal mass, density, and volume of our aerosolized droplets of ink to conclude that there exist a threshold of aerosolized ink droplet sizes that are indeed independent of the effects of gravity and remain stable after atomization. We use a Malvern Spraytec® Spray Particle Size Analyzer to perform real-time laser diffraction measurement of our ink droplets during atomization. The droplet size between conductive ink, dielectric ink and vegetable glycerin have been measured and contrasted. Furthermore, the mechanism of thermal atomization versus traditional pneumatic and ultrasonic atomization for operation in microgravity have been explored.

Wu, Chih-Hao↗
NASA NTRS1991

Post flight system analysis of FRECOPA (AO 138)

The unexpected duration for the flight of the Long Duration Exposure Facility (LDEF) conducted CNES to create a special investigation group in order to analyze all the materials and systems which compose the French Cooperative Payload (FRECOPA) except the experiments especially prepared for the flight. The FRECOPA tray was on the trailing face (V-) of the LDEF and protected from the atomic oxygen flux during all the flight. However, the solar irradiation was very important with solar flux quite perpendicular to the experiment once an orbit. There was also a good vacuum environment. The objectives are to test the effects of the combined space environment on materials and components like: structure, thermal control coatings and blankets, electronic unit, motors, and mechanical fixtures. When the LDEF returned to Kennedy Space Center, a visual inspection showed the very good behavior of the materials used and it was noted that the three mechanisms to open and close the experiment canisters worked completely. Many impacts of micrometeoroids or space debris on the structure and on the thermal protections were observed. After FRECOPA was brought back to Toulouse, many tests were performed and include: working order tests, mechanical tests (tension), optical and electronic microscopy (SEM), surface analysis (ESCA, SIMS, RBS, AUGER, etc.), thermal analysis, pressure measurements, and gas analysis (outgassing tests). The results of these experiments are discussed.

Durin, Christian↗
NASA NTRS1971

Spectroscopic investigation of electric field fluctuations in a steady plasma

The electric fluctuations caused by plasma oscillations of a steady plasma were investigated. In order to observe this phenomenon electric field fluctuations are created in a helium plasma by an electron beam. Spectroscopic analysis reveals satellite lines disposed symmetrically in pairs about a forbidden atomic line and separated from it by the frequency of the electric field oscillations.

Druetta, M. P.↗
NASA NTRS1974

Effects of curvilinear motion in large-amplitude bending of C3

The geometry of the bending of a linear triatomic molecule is analyzed, and an expression for the average rotational constant is derived. A harmonic oscillator model of C3 is fitted to the observed rotational constant within 0.6%. The bond distance between atoms at zero bending is 1.287 A according to this model; this is noticeably larger than the average internuclear distance of 1.277 A for the vibrational ground state. The first order perturbation solutions for the vibrational energy levels, taking into account the effect of a quartic perturbation potential, closely match observed levels. For a square well potential model of C3, the effect of curvilinear motion in bending is similar to that found for the harmonic oscillator model, though the decreases in energy are about twice as large. In both models, the average energy decrease is relatively constant at approximately 10% over a wide range of vibrational quantum number.

Hansen, C. F.↗
NASA NTRS1974

Some interesting aspects of physisorption stay-time measurements obtained using molecular-beam techniques

Stay-time distributions have been obtained for Xe physisorbing on polycrystalline nickel as a function of the target temperature using a pulsed molecular-beam technique. Some interesting effects due to ion bombardment of the surface using He, Ar, and Xe ions are presented. Measured detector signal shapes are found to deviate from those predicted for first-order desorption with velocities corresponding to Maxwellian effusion at the surface temperature. Evidence is found for interaction between beam pulse adsorption and steady-state adsorption of beam species background atoms.

Wilmoth, R. G.↗
NASA NTRS1982

Chemistry and evolution of Titan's atmosphere

The chemistry and evolution of Titan's atmosphere are reviewed, in light of the scientific findings from the Voyager mission. It is argued that the present N2 atmosphere may be Titan's initial atmosphere, rather than one photochemically derived from an original NH3 atmosphere. The escape rate of hydrogen from Titan is controlled by photochemical production from hydrocarbons. CH4 is irreversibly converted to less hydrogen-rich hydrocarbons, which over geologic time accumulate on the surface to a layer thickness of about 0.5 km. Magnetospheric electrons interacting with Titan's exosphere may dissociate enough N2 into hot, escaping N atoms to remove about 0.2 of Titan's present atmosphere over geologic time. The energy dissipation of magnetospheric electrons exceeds solar EUV energy deposition in Titan's atmosphere by an order of magnitude, and is the principal driver of nitrogen photochemistry. The environmental conditions in Titan's upper atmosphere are favorable to building up complex molecules, particularly in the north polar cap region.

Strobel, D. F.↗
NASA NTRS1983

Redistribution - Why half a collision is better than a whole one

The study of spectral line shapes has traditionally been mainly concerned with the measurement and interpretation of absorption or emission profiles. Often only the line widths are studied. The present investigation has the objective to evaluate the additional information which can be obtained by scattering light (usually from a laser) from an atomic system which is being perturbed by collisions. A scattering experiment is discussed. The scattered light consists of two components, a (coherent) Rayleigh component and a redistributed (fluorescent) component. In order to obtain the absorption spectrum, questions regarding the probability of photon absorption are considered. By observing the fluorescence subsequent to absorption during a collision it is found possible to obtain information on the evolution of the system from the point of absorption to the completion of the collision. The information on the intracollisional evolution is the justification for the title of the study, namely 'Why half a collision is better than a whole one'.

Cooper, J.↗
NASA NTRS1994

Modelling of Surfaces. Part 2: Metallic Alloy Surfaces Using the BFS Method

Using BFS, a new semiempirical method for alloys, we study the surface structure of fcc ordered binary alloys. We concentrate on the calculation of surface energies and surface relaxations for the L1(sub 0) and L1(sub 2) ordered structures. Different terminations of the low-index faces are studied. Also, we present results for the interlayer relaxations for planes close to the surface, revealing different relaxations for atoms of different species producing a rippled surface layer.

Bozzolo, Guillermo↗