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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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NASA NTRS2000

Atomistic Method Applied to Computational Modeling of Surface Alloys

The formation of surface alloys is a growing research field that, in terms of the surface structure of multicomponent systems, defines the frontier both for experimental and theoretical techniques. Because of the impact that the formation of surface alloys has on surface properties, researchers need reliable methods to predict new surface alloys and to help interpret unknown structures. The structure of surface alloys and when, and even if, they form are largely unpredictable from the known properties of the participating elements. No unified theory or model to date can infer surface alloy structures from the constituents properties or their bulk alloy characteristics. In spite of these severe limitations, a growing catalogue of such systems has been developed during the last decade, and only recently are global theories being advanced to fully understand the phenomenon. None of the methods used in other areas of surface science can properly model even the already known cases. Aware of these limitations, the Computational Materials Group at the NASA Glenn Research Center at Lewis Field has developed a useful, computationally economical, and physically sound methodology to enable the systematic study of surface alloy formation in metals. This tool has been tested successfully on several known systems for which hard experimental evidence exists and has been used to predict ternary surface alloy formation (results to be published: Garces, J.E.; Bozzolo, G.; and Mosca, H.: Atomistic Modeling of Pd/Cu(100) Surface Alloy Formation. Surf. Sci., 2000 (in press); Mosca, H.; Garces J.E.; and Bozzolo, G.: Surface Ternary Alloys of (Cu,Au)/Ni(110). (Accepted for publication in Surf. Sci., 2000.); and Garces, J.E.; Bozzolo, G.; Mosca, H.; and Abel, P.: A New Approach for Atomistic Modeling of Pd/Cu(110) Surface Alloy Formation. (Submitted to Appl. Surf. Sci.)). Ternary alloy formation is a field yet to be fully explored experimentally. The computational tool, which is based on the BFS (Bozzolo, Ferrante, and Smith) method for the calculation of the energetics, consists of a small number of simple PCbased computer codes that deal with the different aspects of surface alloy formation. Two analysis modes are available within this package. The first mode provides an atom-by-atom description of real and virtual stages 1. during the process of surface alloying, based on the construction of catalogues of configurations where each configuration describes one possible atomic distribution. BFS analysis of this catalogue provides information on accessible states, possible ordering patterns, and details of island formation or film growth. More importantly, it provides insight into the evolution of the system. Software developed by the Computational Materials Group allows for the study of an arbitrary number of elements forming surface alloys, including an arbitrary number of surface atomic layers. The second mode involves large-scale temperature-dependent computer 2. simulations that use the BFS method for the energetics and provide information on the dynamic processes during surface alloying. These simulations require the implementation of Monte-Carlo-based codes with high efficiency within current workstation environments. This methodology capitalizes on the advantages of the BFS method: there are no restrictions on the number or type of elements or on the type of crystallographic structure considered. This removes any restrictions in the definition of the configuration catalogues used in the analytical calculations, thus allowing for the study of arbitrary ordering patterns, ultimately leading to the actual surface alloy structure. Moreover, the Monte Carlo numerical technique used for the large-scale simulations allows for a detailed visualization of the simulated process, the main advantage of this type of analysis being the ability to understand the underlying features that drive these processes. Because of the simplicity of the BFS method for e energetics used in these calculations, a detailed atom-by-atom analysis can be performed at any point in the simulation, providing necessary insight on the details of the process. The main objective of this research program is to develop a tool to guide experimenters in understanding and interpreting often unexpected results in alloy formation experiments. By reducing the computational effort without losing physical accuracy, we expect that powerful simulation tools will be developed in the immediate future, which will allow material scientists to easily visualize and analyze processes at a level not achievable experimentally.

Bozzolo, Guillermo H.↗
NASA NTRS1986

Excitation of O(1D) atoms in aurorae and emission of the forbidden OI 6300-A line

The electron aurora leads to six processes capable of exciting the O(1D2) metastable state of the atomic-oxygen ground-state configuration, the parent state of the 6300-A red line. Altitude profiles of the volume emission rate resulting from each process are computed for Maxwellian electron spectra with characteristic energies between 0.1 and 2.0 keV. Since each process peaks at a different altitude, the sum or total volume emission rate extends over a wide altitude range. Measurements of 6300-A emission obtained by rocket and satellite-borne instruments are summarized, and it is shown that the chemical reaction of N(2D) with O2 is the major source of O(1D) atoms in the electron aurora. New calculations of the 6300-A:4728-A column emission-rate ratio are presented for a range of characteristic energies in an assumed Maxwellian electron spectrum. An approximate equation for the red-line emission per unit energy input is given as a function of electron-spectrum characteristic energy.

Rees, M. H.↗
NASA NTRS2009

C02(nu2)-0 Quenching Rate Coefficient Derived from Coincidental Fort Collins Lidar and SABER Measurements

Among the processes governing the energy balance in the mesosphere and lower thermosphere (MLT), the quenching of CO2(V2) vibrational levels in collisions with oxygen atoms plays an important role. However, neither the rate coefficient of this process (k(CO2O)) nor the atomic oxygen concentrations ([O]) in the MLT are well known. The discrepancy between k(CO2O) measured in the lab and retrieved from atmospheric measurements is of about factor of 2.5. At the same time, the discrepancy between [O] in the MLT measured by different instruments is of the same order of magnitude. In this work we used a synergy of a ground based lidar and satellite infrared radiometer to make a further step in understanding of the physics of the region. In this study we apply the night- and daytime temperatures between 80 and 110 km measured by the Colorado State University narrow-band sodium (Na) lidar located at Fort Collins, Colorado for retrieving the product of k(CO2-O) x [O] from the limb radiances in the 15 micron channel measured by the SABER/TIMED instrument for nearly simultaneous common volume measurements of both instruments within +/-1 degree in latitude, +/-2 degrees in longitude and +/-10 minutes in time. We derive k(CO2-O) and its possible variation range from the retrieved product by utilizing the [O] values measured by the SABER and other instruments.

Feofilov, A. G.↗
NASA NTRS1993

Ignition and combustion characteristics of metallized propellants

Experimental and analytical investigations focusing on secondary atomization and ignition characteristics of aluminum/liquid hydrocarbon slurry propellants were conducted. Experimental efforts included the application of a laser-based, two-color, forward-scatter technique to simultaneously measure free-flying slurry droplet diameters and velocities for droplet diameters in the range of 10-200 microns. A multi-diffusion flame burner was used to create a high-temperature environment into which a dilute stream of slurry droplets could be introduced. Narrowband measurements of radiant emission were used to determine if ignition of the aluminum in the slurry droplet had occurred. Models of slurry droplet shell formation were applied to aluminum/liquid hydrocarbon propellants and used to ascertain the effects of solids loading and ultimate particle size on the minimum droplet diameter that will permit secondary atomization. For a 60 weight-percent Al slurry, the limiting critical diameter was predicted to be 34.7 microns which is somewhat greater than the 20-25 micron limiting diameters determined in the experiments. A previously developed model of aluminum ignition in a slurry droplet was applied to the present experiments and found to predict ignition times in reasonable agreement with experimental measurements. A model was also developed that predicts the mechanical stress in the droplet shell and a parametric study was conducted. A one-dimensional model of a slurry-fueled rocket combustion chamber was developed. This model includes the processes of liquid hydrocarbon burnout, secondary atomization, aluminum ignition, and aluminum combustion. Also included is a model for radiant heat transfer from the hot aluminum oxide particles to the chamber walls. Exercising this model shows that only a modest amount of secondary atomization is required to reduce residence times for aluminum burnout, and thereby maintain relatively short chamber lengths. The model also predicts radiant heat transfer losses to the walls to be only approximately 3 percent of the fuel energy supplied. Additional work is required to determine the effects of secondary atomization on two-phase losses in the nozzle.

Turns, Stephen R.↗
NASA NTRS2002

Fast Three-Dimensional Method of Modeling Atomic Oxygen Undercutting of Protected Polymers

A method is presented to model atomic oxygen erosion of protected polymers in low Earth orbit (LEO). Undercutting of protected polymers by atomic oxygen occurs in LEO due to the presence of scratch, crack or pin-window defects in the protective coatings. As a means of providing a better understanding of undercutting processes, a fast method of modeling atomic-oxygen undercutting of protected polymers has been developed. Current simulation methods often rely on computationally expensive ray-tracing procedures to track the surface-to-surface movement of individual "atoms." The method introduced in this paper replaces slow individual particle approaches by substituting a model that utilizes both a geometric configuration-factor technique, which governs the diffuse transport of atoms between surfaces, and an efficient telescoping series algorithm, which rapidly integrates the cumulative effects stemming from the numerous atomic oxygen events occurring at the surfaces of an undercut cavity. This new method facilitates the systematic study of three-dimensional undercutting by allowing rapid simulations to be made over a wide range of erosion parameters.

Snyder, Aaron↗
NASA NTRS1974

A study of the possible characteristics of a low-altitude electron layer in the Martian atmosphere

The apparent diurnal Martian surface pressure variations, as deduced from radio occultation experiments, is discussed and explained as possibly arising from the effect of a low-altitude electron layer. Possible source and loss mechanisms for the low altitude electron layer are presented and discussed. Time dependent differential equations describing the electron layer are derived, and then integrated to investigate the electron distribution resulting from several processes that might occur in the atmosphere. It is concluded that the source mechanism is the sublimation of alkali atoms from a permanent dust layer, and that the dominant loss process must involve CO2 clustering about the alkali atoms. An electron layer is developed which explains the apparent diurnal surface pressure variation.

Wallio, H. A.↗
NASA NTRS2012

Positron Interactions with Atoms and Ions

Dirac, in 1928, combining the ideas of quantum mechanics and the ideas of relativity invented the well-known relativistic wave equation. In his formulation, he predicted an antiparticle of the electron of spin n-bar/2. He thought that this particle must be a proton. Dirac published his interpretation in a paper 'A theory of electrons and protons.' It was shown later by the mathematician Hermann Weyl that the Dirac theory was completely symmetric between negative and positive particles and the positive particle must have the same mass as that of the electron. In his J. Robert Oppenheimer Memorial Prize Acceptance Speech, Dirac notes that 'Blackett was really the first person to obtain hard evidence for the existence of a positron but he was afraid to publish it. He wanted confirmation, he was really over cautious.' Positron, produced by the collision of cosmic rays in a cloud chamber, was detected experimentally by Anderson in 1932. His paper was published in Physical Review in 1933. The concept of the positron and its detection were the important discoveries of the 20th century. I have tried to discuss various processes involving interactions of positrons with atoms and ions. This includes scattering, bound states and resonances. It has not been possible to include the enormous work which has been carried out during the last 40 or 50 years in theory and measurements.

Bhatia, Anand K.↗
NASA NTRS1996

Atomization and Dispersion of a Liquid Jet Injected Into a Crossflow of Air

In recent years, environmental regulations have become more stringent, requiring lower emissions of mainly nitrogen oxides (NOx), as well as carbon monoxide (CO) and unburned hydrocarbons (UHC). These regulations have forced the gas turbine industry to examine non-conventional combustion strategies, such as the lean burn approach. The reasoning behind operating under lean conditions is to maintain the temperature of combustion near and below temperatures required for the formation of thermal nitric oxide (NO). To be successful, however, the lean processes require careful preparation of the fuel/air mixture to preclude formation of either locally rich reaction zones, which may give rise to NO formation, or locally lean reaction zones, which may give rise to inefficient fuel processing. As a result fuel preparation is crucial to the development and success of new aeroengine combustor technologies. A key element of the fuel preparation process is the fuel nozzle. As nozzle technologies have developed, airblast atomization has been adopted for both industrial and aircraft gas turbine applications. However, the majority of the work to date has focused on prefilming nozzles, which despite their complexity and high cost have become an industry standard for conventional combustion strategies. It is likely that the new strategies required to meet future emissions goals will utilize novel fuel injector approaches, such as radial injection. This thesis proposes and demonstrates an experiment to examine, on a mechanistic level (i.e., the physics of the action), the processes associated with the atomization, evaporation, and dispersion of a liquid jet introduced, from a radial, plain-jet airblast injector, into a crossflow of air. This understanding requires the knowledge not only of what factors influence atomization, but also the underlying mechanism associated with liquid breakup and dispersion. The experimental data acquired identify conditions and geometries for improved performance of radial airblast injectors.

Seay, J. E.↗
NASA NTRS1976

Powder metallurgy processing of high strength turbine disk alloys

Using vacuum-atomized AF2-1DA and Mar-M432 powders, full-scale gas turbine engine disks were fabricated by hot isostatically pressing (HIP) billets which were then isothermally forged using the Pratt & Whitney Aircraft GATORIZING forging process. While a sound forging was produced in the AF2-1DA, a container leak had occurred in the Mar-M432 billet during HIP. This resulted in billet cracking during forging. In-process control procedures were developed to identify such leaks. The AF2-1DA forging was heat treated and metallographic and mechanical property evaluation was performed. Mechanical properties exceeded those of Astroloy, one of the highest temperature capability turbine disk alloys presently used.

Evans, D. J.↗
NASA NTRS1973

The atomic nature of polymer-metal interactions in adhesion, friction and wear

Adhesion experiments with polytetra-fluoroethylene (PTFE) and polyimide contacting tungsten indicate that the polymers bond chemically to the clean metal surface. Polymer chain fragments which transfer to the surface of tungsten in field ion microscopy adhesion studies are highly oriented. Auger emission spectroscopy of PTFE transfer films to various metal surfaces indicates that the PTFE is bonded to the metal surface via the carbon atom. With PTFE in sliding contact with different orientations of aluminum, metal orientation is found to influence surfaces in sliding. The lowest friction and least amount of surface damage is detected on the highest atomic density (111) plane. The friction process itself can initiate polymer film formation from simple organic molecules.

Buckley, D. H.↗
NASA NTRS1975

The N I /5200 A/ dayglow

The production and loss mechanisms of metastable (2D) nitrogen atoms are studied on the basis of Atmosphere Explorer satellite's measurements of 5200-A emission by the visible airglow experiment, complemented by simultaneous measurements of the ion and neutral composition of the atmosphere and the photoelectron flux. The relative yield of (2D) metastable and (4S) ground-state nitrogen atoms in the creation and destruction processes is examined. The results are used to calculate NO densities, making allowance for photochemical and vertical diffusion processes.

Rusch, D. W.↗
NASA NTRS1978

Odd nitrogen production by meteoroids

The process by which odd nitrogen species (atomic nitrogen and nitric oxide) are formed during atmospheric entry of meteoroids is analyzed theoretically. An ablating meteoroid is assumed to be a point source of mass with a continuum regime evolving in its wake. The amounts of odd nitrogen species, produced by high-temperature reactions of air in the continuum wake, are calculated by numerical integration of chemical rate equations. Flow properties are assumed to be uniform across the wake, and 29 reactions involving five neutral species and five singly ionized species are considered, as well as vibrational and electron temperature nonequilibrium phenomena. The results, when they are summed over the observed mass, velocity, and entry-angle distribution of meteoroids, provide odd-nitrogen-species annual global production rates as functions of altitude. The peak production of nitric oxide is found to occur at an altitude of about 85 km; atomic nitrogen production peaks at about 95 km. The total annual rate for nitric oxide is 40 million kg; for atomic nitrogen it is 170 million kg.

Park, C.↗
NASA NTRS1979

Associative ionization of N/2D/ and O

Recent laboratory measurements have shown that N(2P) atoms, and thus probably hot N(2D) atoms, will recombine with atomic oxygen via an associative ionization process at the gas kinetic rate. In the present paper the likelihood of the associative ionization of N(2D) and O playing a significant role in the normal ionosphere is investigated in the light of several recent studies. It is concluded that the associative ionization process is not an important factor and that a more probable cause for disagreements in the various determinations of the recombination coefficient, is the difference in excited states of the ions in the various experiments.

Torr, M. R.↗
NASA NTRS1979

Air pollution from aircraft

A series of fundamental problems related to jet engine air pollution and combustion were examined. These include soot formation and oxidation, nitric oxide and carbon monoxide emissions mechanisms, pollutant dispension, flow and combustion characteristics of the NASA swirl can combustor, fuel atomization and fuel-air mixing processes, fuel spray drop velocity and size measurement, ignition and blowout. A summary of this work, and a bibliography of 41 theses and publications which describe this work, with abstracts, is included.

Heywood, J. B.↗
NASA NTRS1980

Chemical and isotopic fractionation by grain size separates

Fractionation of refractory elements according to grain size is argued to occur during their growth. Two major modes should exist: (1) during thermal condensation sequences whenever the condensing phase (e.g. Mg2SiO4) does not alloy with the precondensed phase (e.g. MgAl2O4); (2) during accretion of gaseous atoms in the nonequilibrated interstellar medium. Processes dynamically sorting grains according to size (e.g. sedimentation) therefore are potentially capable of achieving fractionations normally attributed to separations of dust and gas. This paper considers the first mode during supernova condensation; however, it also can occur in an equilibrium solar condensation sequence owing to an overlooked freedom in that simplified description.

Clayton, D. D.↗
NASA NTRS1982

Observation of a Rydberg series of CO in the two-electron excited region

Using synchrotron radiation as a continuum background, the absorption spectrum of CO in the 380-470 A range was taken by using a double ion chamber. A Rydberg series in the 450 A (27.5 eV) region has been observed to converge to the F 2Pi, a two-electron excited state of CO(+). The series limit determined at 28.11 eV is in excellent agreement with the vertical ionization potential of the F 2Pi state measured by the high resolution photoelectron spectroscopy. A few dissociation processes leading to the productions of atomic ions and excited atomic fragments are also discussed.

Wu, C. Y. R.↗