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NASA NTRSDate not supplied

What Processes are Defining the Ionospheric Conductivity and its Variability During Geomagnetic Disturbances?

Modeling of electrodynamic coupling between the magnetosphere, ionosphere, and upper atmosphere (MIA) depends on accurate specification of ionospheric conductance produced by auroral precipitation of high-energy electrons and ions. The precipitation of energetic electrons into the ionosphere is the result of a three-step process that relies on the proper selections of the simulation tools for the ionospheric conductivity studies, while observation can only measure the results of the three steps. In the region of diffuse aurora, the first step is the initiation of electron precipitation into both magnetically conjugate foot points from the Earth’s magnetosphere via wave-particle interactions. The second step is the multiple atmospheric backscatters (or reflections) of electrons at the two magnetic conjugate points, which produces secondary superthermal electron fluxes. The third step is namely the self-consistent electric and magnetic fields that influence magnetospheric particle transport and re-distribute precipitating electrons and ions through the ionospheric electrodynamics. These steps are especially important for revealing electron precipitation dynamics that carry most of the energy in the aurora, resulting also from ion precipitation production and the formation of ionospheric conductance during geomagnetic disturbances. We demonstrate all above results based on SuperThermal Electron Transport (STET), Superthermal Proton, Electron and Atomic Hydrogen tRansport in the Ionosphere and Thermosphere (SPEAH-RIT), and Comprehensive Inner Magnetosphere and Ionospere (CIMI) codes developed at NASA Goddard Space Flight Center.

George V. Khazanov↗
NASA NTRS2005

Jupiter Thermospheric General Circulation Model (JTGCM): Global Structure and Dynamics Driven by Auroral and Joule Heating

A growing multispectral database plus recent Galileo descent measurements are being used to construct a self-consistent picture of the Jupiter thermosphere/ionosphere system. The proper characterization of Jupiter s upper atmosphere, embedded ionosphere, and auroral features requires the examination of underlying processes, including the feedbacks of energetics, neutral-ion dynamics, composition, and magnetospheric coupling. A fully 3-D Jupiter Thermospheric General Circulation Model (JTGCM) has been developed and exercised to address global temperatures, three-component neutral winds, and neutral-ion species distributions. The domain of this JTGCM extends from 20-microbar (capturing hydrocarbon cooling) to 1.0 x 10(exp -4) nbar (including aurora/Joule heating processes). The resulting JTGCM has been fully spun-up and integrated for greater than or equal to40 Jupiter rotations. Results from three JTGCM cases incorporating moderate auroral heating, ion drag, and moderate to strong Joule heating processes are presented. The neutral horizontal winds at ionospheric heights vary from 0.5 km/s to 1.2 km/s, atomic hydrogen is transported equatorward, and auroral exospheric temperatures range from approx.1200-1300 K to above 3000 K, depending on the magnitude of Joule heating. The equatorial temperature profiles from the JTGCM are compared with the measured temperature structure from the Galileo AS1 data set. The best fit to the Galileo data implies that the major energy source for maintaining the equatorial temperatures is due to dynamical heating induced by the low-latitude convergence of the high-latitude-driven thermospheric circulation. Overall, the Jupiter thermosphere/ionosphere system is highly variable and is shown to be strongly dependent on magnetospheric coupling which regulates Joule heating.

Bougher, S. W.↗
NASA NTRS1972

Interrelated structures of the transport shock and collisional relaxation layer in a multitemperature, multilevel ionized gas

The gas dynamic structures of the transport shock and the downstream collisional relaxation layer are evaluated for partially ionized monatomic gases. Elastic and inelastic collisional nonequilibrium effects are taken into consideration. Three electronic levels are accounted for in the microscopic model of the atom. Nonequilibrium processes with respect to population of levels and species plus temperature are considered. By using an asymptotic technique the shock morphology is found on a continuum flow basis. The asymptotic procedure gives two distinct layers in which the nonequilibrium effects to be considered are different. A transport shock appears as the inner solution to an outer collisional relaxation layer in which the gas reaches local equilibrium. A family of numerical examples is displayed for different flow regimes. Argon and helium models are used in these examples.

Vinolo, A. R.↗
NASA NTRS1975

The effect of suprathermal protons on the physical conditions in Seyfert galaxy nuclei

Physical conditions in a high-density hydrogen gas heated and ionized by suprathermal protons are investigated, and the results are applied to the gas in the nuclear region of Seyfert galaxies. The gas is assumed to be optically thick to Lyman and Balmer line radiation. Mechanisms by which the radiation from the gas can balance the heating by the fast protons are investigated, and minimum values for the mass of gas are estimated. Under certain conditions, the suprathermal atoms themselves can cool the ambient gas by rescattering the line radiation into the optically thin region in the wings of the line. This mechanism, optical reverberation, can enhance the broad component of the hydrogen lines produced by inelastic atomic collisions and yield line widths consistent with those observed in Seyfert and quasar spectra. If this mechanism is important, the Lyman decrement can depend strongly on the temperature and density of the ambient hydrogen. The possibility is discussed of achieving dynamic equilibrium of the ambient gas by balancing the momentum transfer from the suprathermals with gravitational attraction of a massive central source.

Ptak, R.↗
NASA NTRS1990

Theoretical investigation of non-equilibrium chemistry and optical radiation in hypersonic flow fields

Future space vehicles returning from distant missions or high earth orbits may enter the upper regions of the atmosphere and use aerodynamic drag to reduce their velocity before they skip out of the atmosphere and enter low earth orbit. The Aeroassist Flight Experiment (AFE) is designed to explore the special problems encountered in such entries. A computer code was developed to calculate the radiative transport along line-or-sight in the general 3-D flow field about an arbitrary entry vehicle, if the temperatures and species concentrations along the line-of-sight are known. The radiative heating calculation at the stagnation point of the AFE vehicle along the entry trajectory was performed, including a detailed line-by-line accounting of the radiative transport in the vacuum ultraviolet (below 200 nm) by the atomic N and O lines. A method was developed for making measurements of the haze particles in the Titan atmosphere above 200 km altitude. Several other tasks of a continuing nature, to improve the technical ability to calculate the nonequilibrium gas dynamic flow field and radiative heating of entry vehicles, were completed or advanced.

Whiting, Ellis E.↗
NASA NTRS1991

Performance and stability of a booster class LOX/hydrogen swirl coaxial-element injector

Initial tests were conducted with an axisymmetric subscale version of the Advanced Launch System (ALS) prototype injector, with a pattern of pressure-atomizing LOX-swirled injector elements flowing about 50 percent more propellant per element than the Space Shuttle Main Engine injector element. The swirl coax combustion was statistically stable and quiet with and without combustion stability aids. Artificial perturbations to assess dynamic stability generated overpressures from 2 to 15 percent of chamber pressure, and all combustion oscillations were damped within 3 millisec. Chug-free throttle was demonstrated to 65 percent of the nominal operating chamber pressure. Combustion performance in an ablative-lined chamber was calculated with both specific impulse and characteristic exhaust velocity, and averaged about 97 percent. Combustion performance of the injector element depended upon the momentum angle of the injected propellants rather than the shearing rate of the fuel on the oxidizer.

Hulka, J.↗
NASA NTRS1993

Development of a computational testbed for numerical simulation of combustion instability

A synergistic hierarchy of analytical and computational fluid dynamic techniques is used to analyze three-dimensional combustion instabilities in liquid rocket engines. A mixed finite difference/spectral procedure is employed to study the effects of a distributed vaporization zone on standing and spinning instability modes within the chamber. Droplet atomization and vaporization are treated by a variety of classical models found in the literature. A multi-zone, linearized analytical solution is used to validate the accuracy of the numerical simulations at small amplitudes for a distributed vaporization region. This comparison indicates excellent amplitude and phase agreement under both stable and unstable operating conditions when amplitudes are small and proper grid resolution is used. As amplitudes get larger, expected nonlinearities are observed. The effect of liquid droplet temperature fluctuations was found to be of critical importance in driving the instabilities of the combustion chamber.

Grenda, Jeffrey↗
NASA NTRS2000

Anisotropic Nanomechanics of Boron Nitride Nanotubes: Nanostructured "Skin" Effect

The stiffness and plasticity of boron nitride nanotubes are investigated using generalized tight-binding molecular dynamics and ab-initio total energy methods. Due to boron-nitride BN bond buckling effects, compressed zigzag BN nanotubes are found to undergo novel anisotropic strain release followed by anisotropic plastic buckling. The strain is preferentially released towards N atoms in the rotated BN bonds. The tubes buckle anisotropically towards only one end when uniaxially compressed from both. A "skin-effect" model of smart nanocomposite materials is proposed which will localize the structural damage towards the 'skin' or surface side of the material.

Srivastava, Deepak↗
NASA NTRS2016

Thermochemistry of Strong Air Plasmas for Hypervelocity Earth Entry of Asteroids

The specific heat, enthalpy and free energy of nitrogen and oxygen are calculated for pressures between 1 and 100 bars and temperatures between 10,000 and 100,000 degrees Kelvin. The data are presented in a form suitable for input into computational fluid dynamics computer codes. This range of temperature and pressure are typical of the conditions expected in the bow shock layer of a meteor or small asteroid entering Earth's atmosphere. The extent of double and triple ionization of nitrogen and oxygen atoms under these conditions will be estimated.

Ionization Energy Depression↗
NASA NTRS1999

Energetic Neutral Atom Imaging with the POLAR CEPPAD/ IPS Instrument : Initial Forward Modeling Results

Although the primary function of the CEPPAD/IPS instrument on Polar is the measurement of energetic ions in-situ, it has also proven to be a very capable Energetic Neutral Atom (ENA) imager. Raw ENA images are currently being constructed on a routine basis with a temporal resolution of minutes during both active and quiet times. However, while analyses of these images by themselves provide much information on the spatial distribution and dynamics of the energetic ion population in the ring current. detailed modeling is required to extract the actual ion distributions. In this paper. we present the initial results of forward modeling an IPS ENA image obtained during a small geo-magnetic storm on June 9, 1997. The equatorial ion distribution inferred with this technique reproduces the expected large noon/midnight and dawn/dusk asymmetries. The limitations of the model are discussed and a number of modifications to the basic forward modeling technique are proposed which should significantly improve its performance in future studies.

Henderson, M. G.↗
NASA NTRS2009

The Development of Directional Decohesion Finite Elements for Multiscale Failure Analysis of Metallic Polycrystals

Atomistic simulations of intergranular fracture have indicated that grain-scale crack growth in polycrystalline metals can be direction dependent. At these material length scales, the atomic environment greatly influences the nature of intergranular crack propagation, through either brittle or ductile mechanisms, that are a function of adjacent grain orientation and direction of crack propagation. Methods have been developed to obtain cohesive zone models (CZM) directly from molecular dynamics simulations. These CZMs may be incorporated into decohesion finite element formulations to simulate fracture at larger length scales. A new directional decohesion element is presented that calculates the direction of Mode I opening and incorporates a material criterion for dislocation emission based on the local crystallographic environment to automatically select the CZM that best represents crack growth. The simulation of fracture in 2-D and 3-D aluminum polycrystals is used to illustrate the effect of parameterized CZMs and the effectiveness of directional decohesion finite elements.

Saether, Erik↗
NASA NTRS2012

Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance

A combination of ab initio, atomistic and finite element methods (FEM) were used to investigate the structures, energetics and lattice thermal conductance of grain boundaries for the ultra high temperature ceramic ZrB2. Atomic models of idealized boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. The Kapitza conductance of larger scale versions of the boundary models were computed using non-equilibrium molecular dynamics. The interfacial thermal parameters together with single crystal thermal conductivities were used as parameters in microstructural computations. FEM meshes were constructed on top of microstructural images. From these computations, the effective thermal conductivity of the polycrystalline structure was determined.

Lawson, John W.↗
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 NTRS1977

Photochemistry and evolution of Mars' atmosphere - A Viking perspective

Viking measurements of the upper atmosphere of Mars have indicated thermospheric temperatures below 200 K, colder than those originally calculated by remote sensing experiments. It is suggested that dynamical coupling of the upper and lower regions of the Martian atmosphere may account for the variability in thermospheric temperature. The absorption of extreme ultraviolet solar radiation may account for observed ionospheric features, and may provide a source of fast N and O atoms escaping the planet's gravitational field. Measurements of the isotopic composition of O and N may be used to place constraints on models of the evolution of the Martian atmosphere. It is suggested that previous abundance of N2 may have exceeded that of CO2 in the present atmosphere, and that large sources of H2O may exist on the planet. The present degassing rate for nitrogen is felt to be less than the time-averaged degassing rate by at least a factor of 20.

Mcelroy, M. B.↗
NASA NTRS1994

Molecular Dynamics of a Water-Lipid Bilayer Interface

We present results of molecular dynamics simulations of a glycerol 1-monooleate bilayer in water. The total length of analyzed trajectories is 5ns. The calculated width of the bilayer agrees well with the experimentally measured value. The interior of the membrane is in a highly disordered fluid state. Atomic density profile, orientational and conformational distribution functions, and order parameters indicate that disorder increases toward the center of the bilayer. Analysis of out-of-plane thermal fluctuations of the bilayer surfaces occurring at the time scale of the present calculations reveals that the distribution of modes agrees with predictions of the capillary wave model. Fluctuations of both bilayer surfaces are uncorrelated, yielding Gaussian distribution of instantaneous widths of the membrane. Fluctuations of the width produce transient thinning defects in the bilayer which occasionally span almost half of the membrane. The leading mechanism of these fluctuations is the orientational and conformational motion of head groups rather than vertical motion of the whole molecules. Water considerably penetrates the head group region of the bilayer but not its hydrocarbon core. The total net excess dipole moment of the interfacial water points toward the aqueous phase, but the water polarization profile is non-monotonic. Both water and head groups significantly contribute to the surface potential across the interface. The calculated sign of the surface potential is in agreement with that from experimental measurements, but the value is markedly overestimated. The structural and electrical properties of the water-bilayer system are discussed in relation to membrane functions, in particular transport of ions and nonelectrolytes across membranes.

Wilson, Michael A.↗
NASA NTRS2003

Main Chamber Injectors for Advanced Hydrocarbon Booster Engines

Achieving the highest possible specific impulse has long been a key driver for space launch systems. Recently, more importance has been placed on the need for increased reliability and streamlined launch operations. These general factors along with more specific mission requirements have provided a new focus that is centered on the oxidizer rich staged combustion (ORSC) cycle. Despite a history of use in Russia that extends back to the 1960's, a proven design methodology for ORSC cycle engines does not exist in the West. This lack of design expertise extends to the main chamber injector, a critical subcomponent that largely determines the engine performance and main chamber life. The goals of the effort described here are to establish an empirical knowledge base to provide a fundamental understanding of main chamber injectors and for verification of an injector design methodology for the ORSC cycle. The design of a baseline injector element, derived from information on Russian engines in the open literature, is presented. The baseline injector comprises a gaseous oxidizer core flow and an annular swirling fuel flow. Sets of equations describing the steady-state and the dynamic characteristics of the injector are presented; these equations, which form the basis of the design analysis methodology, will be verified in tests later this year. On-going cold flow studies, using nitrogen and water as simulants, are described which indicate highly atomized and symmetric sprays.

Long, Matthew R.↗
NASA NTRS2003

Conductance Oscillations in Squashed Carbon Nanotubes

A combination of molecular dynamics and electrical conductance calculations are used to probe the electromechanical properties of squashed metallic carbon nanotubes. We find that the conductance and bandgap of armchair nanotubes show oscillations upon squashing. The physical origin of these oscillations is attributed to interaction of carbon atoms with a fourth neighbor. Squashing of armchair and zigzag nanotubes ultimately leads to metallic behavior.

Mehrez, H.↗
NASA NTRS2003

Photonic Interrogation and Control of Nano Processes

My research activities for the summer of 2003 consisted of two projects: One project was concerned with determining a method for predicting the static and dynamic assembly properties of nano-structures using laser tweezers. The other project was to investigate the generation of Laguerre-Gaussian modes using a spatial light modulator incorporated into an optical tweezers system. Concerning the first project, I initially pursued the approach suggested by my NASA colleague Dr. Art Decker. This approach involved mimicking the model of the structure of atomic nucleus for the assembly of 1 to 100 atoms using allowed quadruple transitions induced by orbital angular momentums of a Laguerre- Gaussian (Doughnut) laser mode. After realizing the inaptness of the nuclear model with the nanostructure model as far as the binding forces and transitions were concerned, I focused on using quantum dot modei. This model was not attuned also for the host lattice influences the electronic structure of the quantum dot. Thus one other option that I decided to pursue was the approach of molecular quantum mechanics. In this approach the nanostructure is treated as a large (10-100 nm) molecule constructed from single element or multi-elements. Subsequent to consultation with Dr. Fred Morales, a chemical engineer at NASA GRC, and Dr. David Ball, a computational chemist at Cleveland State University, I acquired a molecular-quantum computation software, Hyperchem 7.0. This software allows simulation of different molecular structures as far as their static and dynamic behaviors are concerned. The time that I spent on this project was about eight weeks. Once this suitable approach was identified, I realized the need to collaborate with a computational quantum chemist to pursue searching for stable nanostructures in the range of 10-100 nm that we can be assembled using laser tweezers. The second project was about generating laser tweezers that possess orbital angular momentum. As shown, we were able to generate laser tweezers modes of different orbital angular momentum using a spatial light modulator incorporated into a laser tweezers system. The motivation for investigating these types of modes stems from being able to spin particles at high speeds and also to orient two particles in separate traps and then join them together. Also, there has been recent intense interest on fundamental physics research on orbital angular momentum of light. The fact that circularly polarized light may have associated with it angular momentum that relates to the spin of individual photons (spin 0 for the plane polarized light, spin +1 for the right-circularly polarized light and spin -1 for the left-circularly polarized light) was first demonstrated by Beth in 1936. Orbital angular momentum is, however, distinct from spin in that the spin angular momentum of light is intrinsically linked to the behavior of the electric field in the light whereas orbital angular momentum is a consequence of inclined wavefronts. In 1992 L. Allen, et al showed that the Laguerre-Gaussian (LG) modes could possess well-defined orbital angular momentum that can exceed 1 planck's constant, i.e. l plancks constant per photon, where l is the azimuthal index of the mode.

Jassemnejad, Baha↗