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NASA NTRS1984

Broadening of the Interplanetary Helium Cone Structure Due to Elastic Collisions of LISM Helium Atoms with Solar Wind Ions

Neutral interstellar particles penetrating into the heliosphere, besides being subject there to specific loss processes, suffer elastic collisions with KeV-solar wind ions. The momentum transfer to the neutrals connected with these collisions leads to a loss of angular momentum with respect to the Sun and to a fractional compensation of the effective solar gravity. The dynamical particle trajectories hence are changed into non-Keplerians leading to density and temperature distributions differing from those calculated in the past. This is found from a solution of the Boltzmann equation that linearizes the effect of this additional force. It is shown that the HeI-584A resonance glow of the heliospheric helium cone lead to substantially lower interstellar helium temperatures if re-interpreted on the basis of this revised theory. These temperatures now seem to be in accordance with the derived temperatures for interstellar hydrogen.

Fahr, H. J.↗

NASA NTRSDate not supplied

Solid-state Precipitation in Molecular Dynamics: KMC-MD Hybrid Simulations

A critical drawback of molecular dynamics (MD) simulations when modeling physical properties is the limitation to short timescales. Solid state precipitation is one behavior that is not significantly observable at timescales accessible to MD, and thus has been difficult to simulate at an MD scale. Taking inspiration from Kinetic Monte-Carlo (KMC) methods for simulating diffusion on a rigid lattice, we have developed a hybrid KMC-MD approach to enable simulation of solid-state precipitation during MD simulation implemented in LAMMPS. This method incorporates the atomic neighbor hopping behavior utilized by KMC simulations into a MD simulation with a variable local lattice configuration. By accelerating nearest-neighbor atomic hopping with this technique, solid-state precipitation can be observed at an MD timescale. Utilizing theory based on persistent-embryo methods for liquid-solid precipitation in MD we demonstrate the calculation of critical nucleus size for the gamma’ precipitation out of gamma phase in the Ni-Al system.

Molecular Dynamics↗

NASA NTRSDate not supplied

Solid-state Precipitation in Molecular Dynamics: kMC-MD Hybrid Simulations

Molecular Dynamics↗

NASA NTRS1977

Scale-covariant theory of gravitation and astrophysical applications

A scale-covariant theory of gravitation is presented which is characterized by a set of equations that are complete only after a choice of the scale function is made. Special attention is given to gauge conditions and units which allow gravitational phenomena to be described in atomic units. The generalized gravitational-field equations are derived by performing a direct scale transformation, by extending Riemannian geometry to Weyl geometry through the introduction of the notion of cotensors, and from a variation principle. Modified conservation laws are provided, a set of dynamical equations is obtained, and astrophysical consequences are considered. The theory is applied to examine certain homogeneous cosmological solutions, perihelion shifts, light deflections, secular variations of planetary orbital elements, stellar structure equations for a star in quasi-static equilibrium, and the past thermal history of earth. The possible relation of the scale-covariant theory to gauge field theories and their predictions of cosmological constants is discussed.

Canuto, V.↗

NASA NTRS1990

Absolute vacuum ultraviolet photoabsorption cross section studies of atomic and molecular species: Techniques and observational data

Absorption of a high energy photon (greater than 6 eV) by an isolated molecule results in the formation of highly excited quasi-discrete or continuum states which evolve through a wide range of direct and indirect photochemical processes. These are: photoionization and autoionization, photodissociation and predissociation, and fluorescence. The ultimate goal is to understand the dynamics of the excitation and decay processes and to quantitatively measure the absolute partial cross sections for all processes which occur in photoabsorption. Typical experimental techniques and the status of observational results of particular interest to solar system observations are presented.

Judge, D. L.↗

NASA NTRS1991

Modeling of InP metalorganic chemical vapor deposition

The growth of InP by metalorganic chemical vapor deposition (MOCVD) in a horizontal reactor is being modeled with a commercially available computational fluid dynamics modeling code. The mathematical treatment of the MOCVD process has four primary areas of concern: 1) transport phenomena, 2) chemistry, 3) boundary conditions, and 4) numerical solution methods. The transport processes involved in CVD are described by conservation of total mass, momentum, energy, and atomic species. Momentum conservation is described by a generalized form of the Navier-Stokes equation for a Newtonian fluid and laminar flow. The effect of Soret diffusion on the transport of particular chemical species and on the predicted deposition rate is examined. Both gas-phase and surface chemical reactions are employed in the model. Boundary conditions are specified at the inlet and walls of the reactor for temperature, fluid flow and chemical species. The coupled set of equations described above is solved by a finite difference method over a nonuniform rectilinear grid in both two and three dimensions. The results of the 2-D computational model is presented for gravity levels of zero- and one-g. The predicted growth rates at one-g are compared to measured growth rates on fused silica substrates.

Black, Linda R.↗

NASA NTRS1993

Multiorder etalon sounder (MOES) development and test for balloon experiment

The Fabry-Perot interferometer (FPI), with its high throughput and high spectral resolution has been used in the remote-sensing measurements of the earth's atmospheric composition, winds, and temperatures. The most recent satellite instruments include the Fabry-Perot interferometer flown on the Dynamics Explorer-2 (DE-2), the High Resolution Doppler Imager (HRDI), and the Cryogenic Limb Array Etalon Spectrometer (CLAES) flown on the Upper Atmosphere Research Satellite (UARS). These instruments measure the Doppler line profiles of the emission and absorption of certain atmospheric species (such as atomic oxygen) in the visible and infrared spectral region. The successful space flight of DE-FPI, HRDI, and CLAES on UARS demonstrated the extremely high spectral resolution and ruggedness of the etalon system for the remote sensing of earth and planetary atmospheres. Recently, an innovative FPI focal plane detection technique called the Circle-to-Line Interferometer Optical (CLIO) system was invented at the Space Physics Research Laboratory. The CLIO simplifies the FPI focal plane detection process by converting the circular rings or fringes into a linear pattern similar to that produced by a conventional spectrometer, while retaining the throughput advantage of the etalon interferometer. The combination of FPI and CLIO allows the development of more sensitive Fabry-Perot interferometers in the infrared for the remote sensing of the lower atmospheres of Earth and possibly other planets. The Multiorder Etalon Sounder (MOES), a combination of the rugged etalon and the CLIO, compares very favorably to other space-borne optical instruments in terms of performance versus complexity. The new instrument is expected to be rugged, compact, and very suitable for an operational temperature and moisture sounder. With this technique, the contamination of radiance measurements by emissions of other gases is also minimized. At the Space Physics Research Laboratory (SPRL), the MOES concept and laboratory experiments were worked on for the past several years. Both theoretical studies and laboratory prototype experiments showed that MOES is very competitive compared with other high resolution sounders in terms of complexity and performance and has great potential as a compact and rugged high resolution atmospheric temperature and trace species sounder from the polar platform or the geostationary platform. The logical next step is to convert our laboratory prototype to a balloon instrument, so that field test of MOES can be carried out to prove the feasibility and capability of this new technology. Some of the activities related to the development of MOES for a possible balloon flight demonstration are described. Those research activities include the imaging quality study on the CLIO, the design and construction of a MOES laboratory prototype, the test and calibration of the MOES prototype, and the design of the balloon flight gondola.

Hays, Paul B.↗

NASA NTRS2018

Molecular Dynamics Simulations of Liquid and Polymer Electrolytes for Energy Storage Devices

Advancing beyond current lithium-ion technology is necessary in order to enable energy storage devices for electric airplanes. Electrolyte stability is a key limiting factor, yet the design of improved electrolytes remains a formidable challenge. Molecular dynamics (MD) simulations are a powerful tool for studying electrolytes, since they can be used to evaluate structural, thermodynamic, and transport properties, and can provide molecular-level detail often inaccessible to experimental techniques. Our computational materials groups at the NASA Ames Research Center has developed models and methods to accurately simulate both liquid and polymer electrolytes.We report the results from atomistic MD simulations of several electrolyte materials, with lithium salts dissolved in ionic liquids, dimethoxyethane (DME), and polyethylene oxide (PEO). For improved accuracy, we employ polarizable models, where each atom is given an environment-dependent atomic dipole. The simulations accurately predict bulk transport properties, including viscosity, diffusion, and ionic conductivity, in quantitative agreement with available experimental data. Moreover, the simulations provide important insights into the solvation structure of the lithium ions.We also report the results from coarse-grained MD simulations of polyanion electrolytes. In order to more efficiently capture the longer length- and time-scales of these systems, we employ a generic bead-spring model. These simulations provide important insight into how the polymer chain architecture and ionic interaction strengths affect the ionic aggregation behavior and cation dynamics. Despite the simplicity of the model, the simulations yield qualitative agreement with experimental data for similar systems.

Abbott, Lauren J.↗

NASA NTRS1975

Edible carbohydrates from formaldehyde in a spacecraft

The autocatalytic nature of the base catalyzed condensation of formaldehyde to formose sugars is eliminated by using as a cocatalyst, an aldose, or ketose having an alpha-hydrogen. This is more strongly complexed by base than is formaldehyde and the cocatalyst and sugar products accumulate as catalyst complexes instead of formaldehyde. Because of the presence of alpha-hydrogen atoms in cocatalysts and formose sugars, their removal by cross Cannizzaro reaction of complexed sugars does not occur, so the formose reaction behaves autocatalytically due to this accumulation. It is believed that a given catalytic formose complex is not a discrete complexed sugar, but rather, a scrambled dynamic mixture of sugars having weakened structures. The sugar complexes derive from a common salt-like formaldehyde complex, which, because of the absence of alpha-hydrogen, has a greater tendency to undergo Cannizzaro reaction, rather than formose condensation. Because of this, the Cannizzaro reaction can proceed without measurable formose condensation. The reverse is not possible.

Weiss, A. H.↗

NASA NTRS1990

Orientation of Space Station Freedom electrical power system in environmental effects assessment

The orientation effects of six Space Station Freedom Electrical Power System (EPS) components are evaluated for three environmental interactions: aerodynamic drag, atomic oxygen erosion, and orbital debris impact. Designers can directly apply these orientation factors to estimate the magnitude of the examined environment and the environmental effects for the EPS component of interest. The six EPS components are the solar array, photovoltaic module radiator, integrated equipment assembly, solar dynamic concentrator, solar dynamic radiator, and beta gimbal.

Lu, Cheng-Yi↗

NASA NTRS2011

Calcium in Mercury's Exosphere: Modeling MESSENGER Data

Mercury is surrounded by a surface-bounded exosphere comprised of atomic species including hydrogen, sodium, potassium, calcium, magnesium, and likely oxygen. Because it is collisionless. the exosphere's composition represents a balance of the active source and loss processes. The Mercury Atmospheric and Surface Composition Spectrometer (MASCS) on the MErcury Surface. Space ENvironment. GEochemistry. and Ranging (MESSENGER) spacecraft has made high spatial-resolution observations of sodium, calcium, and magnesium near Mercury's surface and in the extended, anti-sunward direction. The most striking feature of these data has been the substantial differences in the spatial distribution of each species, Our modeling demonstrates that these differences cannot be due to post-ejection dynamics such as differences in photo-ionization rate and radiation pressure. but instead point to differences in the source mechanisms and regions on the surface from which each is ejected. The observations of calcium have revealed a strong dawn/dusk asymmetry. with the abundance over the dawn hemisphere significantly greater than over the dusk. To understand this asymmetry, we use a Monte Carlo model of Mercury's exosphere that we developed to track the motions of exospheric neutrals under the influence of gravity and radiation pressure. Ca atoms can be ejected directly from the surface or produced in a molecular exosphere (e.g., one consisting of CaO). Particles are removed from the system if they stick to the surface or escape from the model region of interest (within 15 Mercury radii). Photoionization reduces the final weighting given to each particle when simulating the Ca radiance. Preliminary results suggest a high temperature ( I-2x 10(exp 4) K) source of atomic Ca concentrated over the dawn hemisphere. The high temperature is consistent with the dissociation of CaO in a near-surface exosphere with scale height <= 100 km, which imparts 2 eV to the freshly produced Ca atom. This source region and energy are consistent with data from the three MESSENGER flybys; whether this holds true for the data obtained in orbit is under investigation.

Burger, Matthew H.↗

NASA NTRS1986

A dynamic flare with anomalously dense flare loops

The dynamic flare of November 6, 1980 developed a rich system of growing loops which could be followed in H-alpha for 1.5 hours. Throughout the flare, these loops, near the limb, were seen in emission against the disk. Theoretical computations of b-values for a hydrogen atom reveal that this requires electron densities in the loops to be close to 10 to the 12th per cu cm. From measured widths of higher Balmer lines the density at the tops of the loops was found to be 4 x 10 to the 12th per cu cm if no nonthermal motions were present. It is now general knowledge that flare loops are initially observed in X-rays and become visible in H-alpha only after cooling. For such a high density a loop would cool through radiation from 10 to the 7th K to 10 to the 4th K within a few minutes so that the dense H-alpha loops should have heights very close to the heights of the X-ray loops. This, however, contradicts the observations obtained by the HXIS and FCS instruments on board SMM which show the X-ray loops at much higher altitudes than the loops in H-alpha. Therefore, the density must have been significantly smaller when the loops were formed and the flare loops were apparently both shrinking and becoming denser while cooling.

Svestka, Z.↗

NASA NTRS1994

Hubble Space Telescope observations of planetary nebulae in the magellanic clouds. 2: SMP 85, a young planetary

We have obtained Hubble Space Telescope Planetary Camera images in the (O III) lambda 5007 A emission line, and Faint Object Spectrograph (FOS) UV spectrophotometry of the low-excitation planetary nebula SMP 85 in the Large Magellanic Cloud. By combining these results with existing optical spectrophotometry, absolute flux measurements, and dynamical and density information, we have been able to construct a fully self-consistent nebular model. This proves that SMP 85 is a dense, young, carbon-rich object which started to be ionized about 500-1000 years ago, and which contains a substantial inner reservoir of atomic or molecular gas, probably in the form of many small cloudlets. These cloudlets have been ejected at a velocity not exceeding 6 km/s, a result which, together with the morphology is an important clue to mass loss during late asymptotic giant branch (AGB) evolution. We have directly detected the central star through its UV continuum emission, and from both Zanstra techniques and nebular modeling derive a stellar temperature of 46000 +/- 2000 K, a stellar luminosity of 7300 +/- 700 solar luminosity, and a core mass of 0.63-0.67 solar mass. The nebular analysis also demonstrates that there is severe depletion of the nebular gases onto dust grains, most likely of the calcium magnesium silicate variety; a surprising result in view of the carbon-rich nature of the ionized nebula.

Dopita, Michael A.↗

NASA NTRS1995

Theoretical overview and modeling of the sodium and potassium atmospheres of mercury

A general theoretical overview for the sources, sinks, gas-surface interactions, and transport dynamics of sodium and potassium in the exospheric atmsophere of Mercury is given. Information for these four factors, which control the spatial distribution of these two alkali-group gases about the planet, is incorporated in numerical models. The spatial nature and relative importance of the initial source atom atmosphere and the ambient (ballistic hopping) atom atmosphere are then examined and are shown to be controlled and coupled to a great extent by the extremely large and variable solar radiation acceleration experienced by sodium and potassium as they resonantly scatter solar photons. The lateral (antisunward) transport rate of thermally accommodated sodium and potassium ambient atoms is shown to be driven by the solar radiation acceleration and, over a significant portion of Mercury's orbit about the Sun, is sufficiently rapid to be competitive with the short photoionization lifetimes for these atoms when they are located on the summit surface near or within about 30 deg of the terminator. The lateral transport rate is characterized by a migration time determined by model calculations for an ensemble of atoms initially starting at a point source on the surface (i.e., a numerical spacetime dependent Green's function). Four animations for the spacetime evolution of the sodium (or potassium) atmosphere produced by a point source on the surface are presented on a videotape format. For extended surface sources for sodium and potassium, the local column density is determined by competition between the photoionization lifetimes and the lateral transport times of atoms originating from different surface source locations. Sodium surface source fluxes (referenced to Mercury at perihelion) that are required on the sunlit hemisphere to reproduce the typically observed several megarayleighs of D2 emission-line brightness and the inferred column densities of 1-2 x 10(exp 11) atoms per sq cm range from approximately 2-5 x 10(exp 7) atoms/sq cm/sec. The sodium model is applied to study observational data that document an anticorrelation in the average sodium column density and solar radiation acceleration. Lateral transport driven by the solar radiation acceleration is shown to produce this behavior for combinations of different sources and surface accomodation coefficients. The best fit model fits to the observational data require a significant degree of thermal accommodation of the ambient sodium atoms to the surface and a source rate that decreases as an inverse power of 1.5 to 2 in heliocentric distance.

Smyth, William H.↗

NASA NTRS2003

Structure-Derived Proton-Transfer Mechanism of Action Human Pyruvate Dehydrogenase

The derivative of vitamin B1 thiamin pyrophosphate (TPP) is a cofactor of pyruvate dehydrogenase (E1p) that is involved in decarboxylation of pyruvate followed by reductive acetylation of lipoic acid covalently bound to a lysine residue of dihydrolipoamide acetyltransferase. The structure of E1p recently determined in our laboratory revealed patterns of association of foul subunits and specifics of two TPP binding sites. The mechanism of action in part includes a conserved hydrogen bond between the N1' atom of the aminopyrimidine ring of the cofactor and the carboxylate group of Glu59 from the beta subunits, and a V-conformation of the cofactor that brings the N4' atom of the aminopyrimidine ring to the distance of the intramolecular hydrogen bond formed with the C2-atom of the thiazolium moiety. The carboxylate group of Glu59 is the local proton acceptor that enables proton translocation within the aminopyrimidine ring and stabilization of the rare N4' - iminopyrimidine tautomer. Based on the analysis of E1p structure, we postulate that the protein environment drives N4' - amino/N4' - imino dynamics resulting in a concerted shuttle-like movement of the subunits. We also propose that this movement of the subunits is strictly coordinated with the two enzymatic reactions carried out in E1p by each of the two cofactor sites. It is proposed that these reactions are in alternating phases such that when one active site is involved in decarboxylation, the other is involved in acetylation of lipoyl noiety.

Ciszak, Ewa↗

NASA NTRS1991

Emission processes and dynamics of hot gases in astrophysics

A detailed model was developed for Kepler's supernova remnant (SNR). Observations of the SNR revealed a strong interaction with the surrounding circumstellar medium, which was studied through both analytical and numerical calculations. Effects were studied of electron thermal conduction on the structure of radiative interstellar shock waves. An explanation is sought for the observed line emission from metal rich ejecta in SNR, incorporating atomic data. Light echoes around SN 1987A was also studied. Analysis of infrared and scattered circumstellar light echoes was accomplished with early observations to set limits on the mass of circumstellar dust. Work was completed on the emission from heavy element gas ejected in the supernova explosion of massive stars. It was assumed that a radioactive energy source was present and calculated the detailed heating and ionization of the gas. The evolution was studied of SNR in the very high pressure environment of a starburst galaxy.

Chevalier, Roger A.↗

NASA NTRS1995

Coherent control in simple quantum systems

Coherent dynamics of two, three, and four-level quantum systems, simultaneously driven by concurrent laser pulses of arbitrary and different forms, is treated by using a nonperturbative, group-theoretical approach. The respective evolution matrices are calculated in an explicit form. General aspects of controllability of few-level atoms by using laser fields are treated analytically.

Prants, Sergey V.↗

NASA NTRS1998

Science Planning for the TROPIX Mission

The objective of the study grant was to undertake the planning needed to execute meaningful solar electric propulsion missions in the magnetosphere and beyond. The first mission examined was the Transfer Orbit Plasma Investigation Experiment (TROPIX) mission to spiral outward through the magnetosphere. The next mission examined was to the moon and an asteroid. Entitled Diana, it was proposed to NASA in October 1994. Two similar missions were conceived in 1996 entitled CNR for Comet Nucleus Rendezvous and MBAR for Main Belt Asteroid Rendezvous. The latter mission was again proposed in 1998. All four of these missions were unsuccessfully proposed to the NASA Discovery program. Nevertheless we were partially successful in that the Deep Space 1 (DS1) mission was eventually carried out nearly duplicating our CNR mission. Returning to the magnetosphere we studied and proposed to the Medium Class Explorer (MIDEX) program a MidEx mission called TEMPEST, in 1995. This mission included two solar electric spacecraft that spiraled outward in the magnetosphere: one at near 900 inclination and one in the equatorial plane. This mission was not selected for flight. Next we proposed a single SEP vehicle to carry Energetic Neutral Atom (ENA) imagers and inside observations to complement the IMAGE mission providing needed data to properly interpret the IMAGE data. This mission called SESAME was submitted unsuccessfully in 1997. One proposal was successful. A study grant was awarded to examine a four spacecraft solar electric mission, named Global Magnetospheric Dynamics. This study was completed and a report on this mission is attached but events overtook this design and a separate study team was selected to design a classical chemical mission as a Solar Terrestrial Probe. Competing proposals such as through the MIDEX opportunity were expressly forbidden. A bibliography is attached.

Russell, C. T.↗