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NASA NTRS1999

Monte Carlo Simulation of Alloy Design Techniques: Fracture and Welding Studied Using the BFS Method for Alloys

Large-scale simulations of dynamic processes at the atomic level have developed into one of the main areas of work in computational materials science. Until recently, severe computational restrictions, as well as the lack of accurate methods for calculating the energetics, resulted in slower growth in the area than that required by current alloy design programs. The Computational Materials Group at the NASA Lewis Research Center is devoted to the development of powerful, accurate, economical tools to aid in alloy design. These include the BFS (Bozzolo, Ferrante, and Smith) method for alloys (ref. 1) and the development of dedicated software for large-scale simulations based on Monte Carlo- Metropolis numerical techniques, as well as state-of-the-art visualization methods. Our previous effort linking theoretical and computational modeling resulted in the successful prediction of the microstructure of a five-element intermetallic alloy, in excellent agreement with experimental results (refs. 2 and 3). This effort also produced a complete description of the role of alloying additions in intermetallic binary, ternary, and higher order alloys (ref. 4).

Bozzolo, Guillermo H.↗
NASA NTRS1996

Numerical Modeling of Spray Combustion with an Unstructured-Grid Method

The present unstructured-grid method follows strictly the basic finite volume forms of the conservation laws of the governing equations for the entire flow domain. High-order spatially accurate formulation has been employed for the numerical solutions of the Navier-Stokes equations. A two-equation k-epsilon turbulence model is also incorporated in the unstructured-grid solver. The convergence of the resulted linear algebraic equation is accelerated with preconditioned Conjugate Gradient method. A statistical spray combustion model has been incorporated into the present unstructured-grid solver. In this model, spray is represented by discrete particles, rather than by continuous distributions. A finite number of computational particles are used to predict a sample of total population of particles. Particle trajectories are integrated using their momentum and motion equations and particles exchange mass, momentum and energy with the gas within the computational cell in which they are located. The interaction calculations are performed simultaneously and eliminate global iteration for the two-phase momentum exchange. A transient spray flame in a high pressure combustion chamber is predicted and then the solution of liquid-fuel combusting flow with a rotating cup atomizer is presented and compared with the experimental data. The major conclusion of this investigation is that the unstructured-grid method can be employed to study very complicated flow fields of turbulent spray combustion. Grid adaptation can be easily achieved in any flow domain such as droplet evaporation and combustion zone. Future applications of the present model can be found in the full three-dimensional study of flow fields of gas turbine and liquid propulsion engine combustion chambers with multi-injectors.

Shang, H. M.↗
NASA NTRS1995

The Ozonide Anion: A Theoretical Study

Complete active space self-consistent field (CASSCF) and CASSCF second order perturbation theory (CASPT2) methods have been used for the geometry optimization and calculation of harmonic and fundamental frequencies of the ozonide ion O3(-) and the ozonide lithium complex Li(+)O3(-). For O3(-) harmonic frequencies have also been obtained using the coupled-cluster method, CCSD(T). Infrared intensities are computed from dipole moment derivatives at the CASSCF level. The predicted equilibrium geometry for O3(-) is: Roo = 1.361 Angstroms and angle ooo = 115.4 degrees, and the fundamental frequencies are: nu(sub 1) = 989 per centimeter, nu(sub 2) 556 per centimeter, nu(sub 3) = 870 per centimeter (experimental values are: Roo =1.36 plus or minus 0.02 Angstroms, angle (ooo) = 111.8 plus or minus 2.0 degrees, nu(sub 1) = 975(50) per centimeter, nu(sub 2) = 550(50) per centimeter, nu(sub 3) = 880(50) per centimeter). Corresponding data for the lithium ozonide complex have also been obtained. The presented data contradict the previous interpretation of the IR and Raman spectrum obtained after deposition of ozone in N2, argon, or neon matrices with atomic beams of alkali metals. The presence of the lithium cation raises the asymmetric stretch frequency to about 940 per centimeter, which is contradictory to assumptions made in the assignments of the matrix spectra. Calculations made in a dielectric medium strongly suggest that the effect of the matrix on the IR spectrum is small for O3(-) itself. The dissociation and atomization energies of O3(-) are found to be in agreement with experiment.

Borowski, Poitr↗
NASA NTRS1994

Atmospheres of the Moon and Mercury

Mercury and the Moon have long been considered to be similar objects, but this view was based on limited information at visible wavelengths. It is now known that real differences exist in the atmospheres and in the rock types as deduced from mid-infrared observations. Lunar Ar and perhaps Ne were observed from Apollo landed experiments in spite of a large local background. An ultraviolet spectrometer (UVS) in orbit placed upper limits on a number of gases including H and O. At Mercury, the UVS on Mariner 10 measured H, He, and perhaps O and again a number of upper limits for other gases. Less than a decade ago, emissions of Na and K were observed from the ground, with abundances 2 orders of magnitude smaller on the Moon than on Mercury. It is likely that impacting meteoroids bring a significant amount of water to Mercury, whose atmosphere should therefore contain water vapor. This notion is supported by the recent discovery of radar-bright polar deposits almost certainly composed of ice. A variety of origins is likely for the different components. Impact of meteoroids could supply water, Na, and K, and could also vaporize surface material; Na, K, and Ar could be degassed from the crust. H is probably from the solar wind, and He could reasonably come from degassing or the solar wind. A substantial loss process for all components is photoionization (or dissociation); ions on one side are swept away into the solar wind and on the other are swept back to the surface. This process is complicated at Mercury by its permanent magnetic field, but there is little doubt that both loss and recycling still occur. Some of the recycling probably occurs by way of the magnetotail through night side auroral precipitation; atoms implanted in the surface will diffuse back into the atmosphere shortly after dawn, an effect that seems to be present for K. Finally the light atoms H and He have high enough velocities to escape directly, an effect that may be enhanced by the suprathermal velocity distributions that are likely to be present.

Hunten, D. M.↗
NASA NTRS1998

Modeling the Growth Rates of Tetragonal Lysozyme Crystal Faces

The measured macroscopic growth rates of the (110) and (101) faces of tetragonal lysozyme show an unexpectedly complex dependence on the supersaturation. The growth rates decay asymptotically to zero when the supersaturation is lowered to zero and increase rapidly when the supersaturation is increased. When supersaturations are increased still further the growth rates attain a maximum before starting to decrease. However, growth of these crystals is known to proceed by the classical dislocation and 2D nucleation growth mechanisms. This anomaly can be explained if growth is assumed to occur not by monomer units but by lysozyme aggregates. Analysis of the molecular packing of these crystals revealed that they were constructed of strongly bonded 4(sub 3) helices, while weaker bonds were responsible for binding the helices to each other. It follows that during crystal growth the stronger bonds are formed before the weaker ones. Thus, the growth of these crystals could be viewed as a two step process: aggregate growth units corresponding to the 4(sub 3) helix are first formed in the bulk solution by stronger intermolecular bonds and then attached to the crystal face by weaker bonds on dislocation hillocks or 2D islands. This will lead to a distribution of aggregates in the solution with monomers and lower order aggregates being predominant at low supersaturations and higher order aggregates being predominant at high supersaturations. If the crystal grows mostly by higher order aggregates, such as tetramers and octamers, it would explain the anomalous dependence of the growth rates on the supersaturation. Besides the analysis of molecular packing, a comprehensive analysis of the measured (110) and (101) growth rates was also undertaken in this study. The distribution of aggregates in lysozyme nutrient solutions at various solution conditions were determined from reversible aggregation reactions at equilibrium. The supersaturation was defined for each aggregate species with respect to its concentration at saturation in order to apply growth rate models to this process. The measured growth rates were then compared with the predicted ones from several dislocation and 2D nucleation growth models, employing tetramer and octamer growth units in polydisperse solutions and monomer units in monodisperse solutions. For the (110) face, the calculations consistently showed that the measured growth rates followed the expected model relations with octamer growth units. For the (101) face, it is not possible to obtain a clear agreement between the predicted and measured growth rates for a single growth unit as done for the (110) face. However, the calculations do indicate that the average size of the growth unit is between a tetramer and an octamer. This suggests that tetramers, octamers and other intermediate size growth units all participate in the growth process for this face. These calculations show that it is possible to model the macroscopic protein crystal growth rates if the molecular level processes can be account for, particularly protein aggregation processes in the bulk solution. Our recent investigations of tetragonal lysozyme crystals employing high resolution atomic force microscopy scans have further confirmed the growth of these crystals by aggregate growth units corresponding to 4(sub 3) helices.

Li, Meirong↗
NASA NTRS1991

Theoretical molecular studies of astrophysical interest

When work under this grant began in 1974 there was a great need for state-to-state collisional excitation rates for interstellar molecules observed by radio astronomers. These were required to interpret observed line intensities in terms of local temperatures and densities, but, owing to lack of experimental or theoretical values, estimates then being used for this purpose ranged over several orders of magnitude. A problem of particular interest was collisional excitation of formaldehyde; Townes and Cheung had suggested that the relative size of different state-to-state rates (propensity rules) was responsible for the anomalous absorption observed for this species. We believed that numerical molecular scattering techniques (in particular the close coupling or coupled channel method) could be used to obtain accurate results, and that these would be computationally feasible since only a few molecular rotational levels are populated at the low temperatures thought to prevail in the observed regions. Such calculations also require detailed knowledge of the intermolecular forces, but we thought that those could also be obtained with sufficient accuracy by theoretical (quantum chemical) techniques. Others, notably Roy Gordon at Harvard, had made progress in solving the molecular scattering equations, generally using semi-empirical intermolecular potentials. Work done under this grant generalized Gordon's scattering code, and introduced the use of theoretical interaction potentials obtained by solving the molecular Schroedinger equation. Earlier work had considered only the excitation of a diatomic molecule by collisions with an atom, and we extended the formalism to include excitation of more general molecular rotors (e.g., H2CO, NH2, and H2O) and also collisions of two rotors (e.g., H2-H2).

Flynn, George↗
NASA NTRS1998

New AFM Techniques for Investigating Molecular Growth Mechanisms of Protein Crystals

Atomic Force Microscopy (AFM) has emerged as a powerful technique for investigating protein crystal growth. Earlier AFM studies were among the first to demonstrate that these crystals grew by dislocation and 2D nucleation growth mechanisms [1]. These investigations were restricted to the micron range where only surface features, such as dislocation hillocks and 2D islands are visible. Most AFM instruments can scan at higher resolutions and have the potential to resolve individual protein molecules at nanometer ranges. Such scans are essential for determining the molecular packing arrangements on crystal faces and for probing the growth process at the molecular level. However, at this resolution the AFM tip influences the image produced, with the resulting image being a convolution of the tip shape and the surface morphology [2]. In most studies this problem is resolved by deconvoluting the image to obtain the true surface morphology. Although deconvolution routines work reasonably well for simple one- dimensional shapes, for complex surfaces this approach does not produce accurate results. In this study we devised a new approach which takes advantage of the precise molecular order of crystal surfaces, combined with the knowledge of individual molecular shapes from the crystallographic data of the protein and the AFM tip shape. This information is used to construct expected theoretical AFM images by convoluting the tip shape with the constructed crystal surface shape for a given surface packing arrangement. By comparing the images from actual AFM scans with the constructed ones for different possible surface packing arrangements, the correct packing arrangement can be conclusively determined. This approach was used in this study to determine the correct one from two possible packing arrangements on (I 10) faces of tetragonal lysozyme crystals. Another novel AFM technique was also devised to measure the dimension of individual growth units of the crystal faces. Measuring these units was not attempted before and most studies have assumed that the growth unit consisted of individual protein molecules. The linescan mode of AFM instruments allows the crystal surface to be scanned along a single line. By scanning across a growth step an image showing the motion of the step is obtained. Normally such an image shows a straight line for continuous and constant step velocity. In this study by increasing the scan rate and by decreasing the step velocity (by decreasing the supersaturation), we were able to capture images of individual growth events, shown by jump discontinuities in the step line. By suitable integration of the image the growth unit dimension in the scanned direction can be obtained. Since multiple units can be involved in the growth process it is necessary to collect a statistically relevant sample before drawing conclusions about the growth mechanism. This technique was successfully employed to obtain the dimensions of growth units for the (110) face, showing that they consisted of various aggregates corresponding to the 43 helices in the crystal structure.

Li, Huayu↗
NASA NTRS1995

Gas-phase chemistry in dense interstellar clouds including grain surface molecular depletion and desorption

We present time-dependent models of the chemical evolution of molecular clouds which include depletion of atoms and molecules onto grain surfaces and desorption, as well as gas-phase interactions. We have included three mechanisms to remove species from the grain mantles: thermal evaporation, cosmic-ray-induced heating, and photodesorption. A wide range of parameter space has been explored to examine the abundance of species present both on the grain mantles and in the gas phase as a function of both position in the cloud (visual extinction) and of evolutionary state (time). The dominant mechanism that removes molecules from the grain mantles is cosmic-ray desorption. At times greater than the depletion timescale, the abundances of some simple species agree with abundances observed in the cold dark cloud TMC-1. Even though cosmic-ray desorption preserves the gas-phase chemistry at late times, molecules do show significant depletions from the gas phase. Examination of the dependence of depletion as a function of density shows that when the density increases from 10(exp 3)/cc to 10(exp 5)/cc several species including HCO(+), HCN, and CN show gas-phase abundance reductions of over an order of magnitude. The CO: H2O ratio in the grain mantles for our standard model is on the order of 10:1, in reasonable agreement with observations of nonpolar CO ice features in rho Ophiuchus and Serpens. We have also examined the interdependence of CO depletion with the space density of molecular hydrogen and binding energy to the grain surface. We find that the observed depletion of CO in Taurus in inconsistent with CO bonding in an H2O rich mantle, in agreement with observations. We suggest that if interstellar grains consist of an outer layer of CO ice, then the binding energies for many species to the grain mantle may be lower than commonly used, and a significant portion of molecular material may be maintained in the gas phase.

Bergin, E. A.↗
NASA NTRS2003

The Petrography of Meteoritic Nano-Diamonds

At least some meteoritic nanodiamonds are likely of presolar origin because of their association with anomalous Xe-HL and Te isotopic components indicative of a supernova (SN) origin. But the abundance of Xe is such that only approx. 1 in 10(exp 6) nano-diamonds contains a Xe atom, and the bulk C-13/C-12 composition of nano-diamond acid residues is chondritic (solar). Therefore, it is possible that a significant fraction of meteoritic nano-diamonds formed within the solar nebula. Nano-diamonds have recently been detected for the first time within the accretion discs of young stars by the Infrared Space Observatory (ISO). No comparable evidence of nanodiamonds in the interstellar medium has yet been found. We have identified nano-diamonds in acid etched thin-sections of meteorites, polar micrometeorites, and interplanetary dust particles (IDPs) with the goal of determining their distribution as a function of heliocentric distance. (It is assumed the meteorites and the polar micrometeorites are from asteroids at 2-4 AU and at least some of the IDPs are from comets at >50AU). We found that nano-diamonds are heterogeneously distributed throughout carbon-rich meteoritic materials (we identified them in some IDPs and not in others), and that their abundance may actually decrease with heliocentric distance, consistent with the hypothesis that some of them formed within the inner solar system and not in a presolar (SN) environment. In order to gain further insight about the origins of meteoritic nano-diamonds we are currently investigating their distribution in unetched thin-sections. We have examined a chondritic cluster IDP (U220GCA), fragments of the Tagish Lake (CM1) meteorite, and a SN graphite spherule (KE3d8) isolated from the Murchison (CM) meteorite. We selected U220GCA because its nano-diamond abundance (in acid etched thin-sections) appears to be as much as approx. 10X higher than in Murchison matrix, Tagish Lake because it has a higher reported nano-diamond abundance than other carbonaceous chondrites (approx. 3650-4330 ppm), and KE3d8 because it is a carbon spherule with an isotopic composition suggesting that it is a bone fide presolar SN grain.

Dai, Z. R.↗
NASA NTRS1988

The 2.5-12 micrometers spectrum of comet Halley from the IKS-VEGA experiment

The infrared instrument IKS flown on board the VEGA space probes was designed for the detection of emission bands of parent molecules, and for a measurement of the size and temperature of the thermal emitting nuclear region. The instrument had three channels with cooled detectors: an "imaging channel" designed to modulate the signal of the nucleus and two spectroscopic channels operating at 2.5-5 and 6-12 micrometers, respectively, equipped with circular variable filters of resolving power approximately 50. This paper presents and discusses the results from the spectral channels. On VEGA 1, usable spectra were obtained at distances D from the comet nucleus ranging from 250,000 to 40,000 km corresponding to fields of view 4000 and 700 km in diameter, respectively. The important internal background signal caused by the instrument itself, which could not be cooled, had to be eliminated. Since no sky chopping was performed, we obtain difference spectra between the current spectrum and a reference spectrum with little or no cometary signal taken at the beginning of the observing sequence (D approximately 200,000 km). Final discrimination between cometary signal and instrumental background is achieved using their different time evolution, since the instrumental background is proportional to the slow temperature drift of the instrument, and the cometary signal due to parent molecules or dust grains is expected to vary in first order as D-1. The 2.5-5 micrometers IKS spectra definitely show strong narrow signals at 2.7 and 4.25 micrometers, attributed to the nu 3 vibrational bands of H2O and CO2, respectively, and a broader signal in the region 3.2-3.5 micrometers, which may be attributed to CH-bearing molecules. All these signals present the expected D-1 intensity variation. Weaker emission features at 3.6 and 4.7 micrometers could correspond to the nu 1 and nu 5 bands of H2CO and the (1 - 0) band of CO, respectively. Molecular production rates are derived from the observed emissions, assuming that they are due to resonance fluorescence excited by the Sun's infrared radiation. For the strong bands of H2O and CO2, the rovibrational lines are optically thick, and radiative transfer is taken into account. We derive production rates, at the moment of the VEGA 1 flyby, of approximately 10(30) sec-1 for H2O, approximately 2.7 x 10(28) sec-1 for CO2, approximately 5 x 10(28) sec-1 for CO, and 4 x 10(28) sec-1 for H2CO, if attributions to CO and H2CO are correct. The production rate of carbon atoms in CH-bearing molecules is approximately 9 x 10(29) sec-1 assuming fluorescence of molecules in the gas phase, but could be much less if the 3.2-3.5 micrometers emission is attributed to C-H stretch in polycyclic aromatic hydrocarbons or small organic grains. In addition, marginal features are present at 4.85 and 4.45 micrometers, tentatively attributed to OCS and molecules with the CN group, respectively. Broad absorption at 2.8-3.0 micrometers, as well as a narrow emission at 3.15 micrometers, which follow well the D-1 intensity variation, might be due to water ice. Emission at 2.8 micrometers is also possibly present, and might be due to OH created in vibrationally excited states after water photodissociation. The 6-12 micrometers spectrum does not show any molecular emission, nor emission in the 7.5-micrometers region. The spectrum is dominated by silicate emission showing a double structure with maxima at 9.0 and 11.2 micrometers, which suggests the presence of olivine.

NASA Discipline Number 52-10↗
NASA NTRSDate not supplied

Impacts of aerosol size-dependent below-cloud scavenging on tropospheric aerosol in the NASA GEOS model

Wet deposition is the major sink for a suite of tropospheric aerosols, and thus largely affects the global distribution and lifetime of aerosols as well as the formation of clouds in the atmosphere. In this study, we implement the aerosol size-dependent below-cloud scavenging (BCS; washout) parameterization of Croft et al. (Atmos. Chem. Phys., 2009; hereafter referred to as C09) in the GOCART bulk aerosol scheme coupled with the NASA Goddard Earth Observing System (GEOS) model, and evaluate the simulated tropospheric aerosols against surface, airborne, and satellite observations. The current below-cloud scavenging in GOCART employs a first-order removal function with a constant scavenging coefficient that is independent of aerosol sizes and precipitation fluxes. The C09 BCS parameterization instead calculates aerosol below-cloud scavenging coefficients based on a size-dependent collision efficiency between aerosol particles and raindrops (or snow crystals). A look-up table of compiled collision efficiencies provides scavenging coefficients for sixty aerosol sizes and nine rain flux rates. We determine instantaneous coefficients according to the C09 BCS look-up table, precipitation fluxes, and a log-normal size distribution of aerosols. The implemented BCS parameterization tends to result in a large diversity of scavenging coefficient values with higher magnitudes, leading to more efficient scavenging. The model-simulated global mean tropospheric Pb-210 aerosol lifetime decreases from 7.4 days to 5.8 days. The separate consideration of rain and snow conditions in the scavenging coefficient lookup table leads to a bi-mode distribution of scavenging coefficients. These changes also cause increased mass fractions of smaller aerosols compared to the current simulation. We examine the impacts of the C09 BCS parameterization on the simulated aerosol vertical profiles, tropospheric lifetimes, and deposition fluxes through comparisons with NASA aircraft measurements (ATom), surface observations of aerosol concentrations (IMPROVE) and wet deposition fluxes (NADP and APQMP), and MODIS aerosol optical depth (AOD) retrievals.

Aerosols↗
NASA NTRS1994

The resonance lines of MG2 as diagnostics of the upper solar chromosphere

The resonance lines of singly ionized magnesium, the MgII h&k lines at about 280 nm, are two of the small number of lines in the solar spectrum that are optically thick in the chromospheric part of the solar atmosphere. Potentially these lines contain information on the initial temperature rise that occurs at the top of the photosphere. Unfortunately, few good observations of the lines exist due to their wavelength near 280 nm the ultraviolet. However, a fair number of observations (on the order of 200) are available from the data base of the UltraViolet Polarimeter and Spectrometer (UVSP) instrument that flew on board of NASA's Solar Maximum Mission (SMM) satellite. In addition, this data base contains a number of spectra that include the Mg I resonance line at (lambda)285.2nm, just longward of the h&k lines. The neutral magnesium line is not as strong as its ionic counterparts and samples slightly lower parts of the atmosphere. Its width is a sensitive diagnostic of the ionization balance between neutral and singly ionized magnesium, which determines the opacity scale (and formation height) of other diagnostically important MgI lines like the 457.1 nm intercombination line, the magnesium b lines and the infrared MgI emission lines near 12 microns. Analysis of the observed line profiles shows that it is necessary to include the effects of partial frequency redistribution (PRD) in the formation of the line as in the case of the h&k lines. This implies that the core of the line is very sensitive to the way scattering is treated in the modeling of the line, and in turn this allows us to separate the uncertain effects in the atomic data (viz. the Van der Waals broadening) from the uncertainties in the underlying atmospheric model. The main objective of this research was to compare observed spectra of the magnesium resonance lines against theoretical line profiles calculated from recent models of the solar atmosphere by Fontenla et al., hereafter called FAL. These models extend earlier solar models by Avrett et al. and provide yet a better match between observed and calculated spectra, in particular of the hydrogen Lyman line, by including the effects of ambipolar diffusion of hydrogen and helium in the mass and energy transport equations for the chromosphere-corona transition region. Although the transition region models can be built self-consistently (without additional observational input) once the proper boundary conditions are given at the top of the chromosphere, there are uncertainties in the models precisely because these boundary conditions are not well known. With the analysis of UVSP magnesium observations we strive to constrain these uncertainties.

Avrett, Eugene H.↗
NASA NTRS1999

The Impact of SN1987A with its Circumstellar Ring

Following is final report on the study "The Impact of SN1987A with its Circumstellar Ring", which is now complete. In 1994, it was predicted that the blast wave from SN1987A would strike the circumstellar ring in AD1999+/-3, and that the ring would brighten by several hundreds optically as the shock entered the ring. It was also predicted that the emission lines from the shocked ring would have linewidths of a few hundred km/s. Today, we see a "hot spot" on the ring that first appeared in Hubble Space Telescope (HST) images in 1995 and has doubled in brightness between August 1997 and February 1998. Moreover, spectra from STIS show that the emission lines from the hot spot have widths and blue shifts of order 200 km/s, just as we predicted in 1994. Our guess of 1999+/-3 for the impact time was lucky, because we assumed that the hot gas in the bubble between the supernova and the ring had a low density (approximately 10 cm(exp -3)). But it was pointed out that the ROSAT observations of soft X-rays from SN 1987A implied that the intervening gas had a higher density, (approximately 100 cm(exp -3)), which would delay the impact until ca. 2007. Others developed hydrodynamic models to fit the ROSAT X-ray emission spectrum and came to the same conclusion. But these models were oversimplified in that they assumed that the ring was perfectly round. Now we see clearly that the hot spot is a peninsula that protrudes inward from the ring -- the first spot on the ring to be struck by the blast wave. No doubt there are other protrusions on the ring, which we may expect to light up in the next few years until they finally merge to set the entire ring ablaze, probably within 5 - 10 years. It was also predicted that the X-ray emission must be accompanied by optical and ultraviolet emission from atoms in the supernova debris and in the circumstellar gas that cross the reverse shock and the blast wave, respectively, and that the Lyman-alpha and NV emission lines should be bright enough to see with the STIS.

McCray, Richard↗
NASA NTRS1992

Attitude stability of LDEF: Refinement of results from the silver pinhole camera

A measurement was previously described of the angular offset and attitude stability of the LDEF spacecraft using a simple pinhole camera device in the UAH experiment A0114. This device uses a silver surface to record the impact zone of atmospheric atomic oxygen passing through a small pinhole on the front surface of the satellite. The shape and size of this zone are well defined if the satellite velocity and gas temperature are known. The circular symmetry of the zone would be distorted by oscillation of the LDEF about its stable attitude, or by the effect of the co-rotation of the Earth's atmosphere for cases of satellites in nonequatorial orbits. The observed ellipticity of 1.05 with the major axis in the yaw direction is equivalent to an oscillation of + or - 0.2 deg about the stable attitude. The uncertainty in that measurement was estimated at about 0.1 deg. A refined analysis based on summing distributions of flux versus incidence angle for a large number of orbital positions, and including a co-rotating atmosphere, indicates that the combined distributions produce a result consistent with the measured exposed spot. It is suggested that, within the precision of the measurements, no actual oscillation of the LDEF is required to produce the results. Thus, the LDEF may have maintained a stable attitude to better than 0.1 deg, even under conditions of maximum aerodynamic perturbation when the silver oxygen record was made. This error is some two orders of magnitude lower than the predicted uncertainty in yaw oscillation and may indicate that the predict methodologies are too conservative.

Peters, P. N.↗
NASA NTRS1997

Extraterrestrial Helium (He@C60) Trapped in Fullerenes in the Sudbury Impact Structure

Fullerenes (C60 and C70) have recently been identified in a shock-produced breccia (Onaping Formation) associated with the 1.85-Ga Sudbury Impact Crater. The presence of parts-per-million levels of fullerenes in this impact structure raises interesting questions about the processes that led to the formation of fullerenes and the potential for delivery of intact organic material to the Earth by a large bolide (e.g., asteroid or comet). Two possible scenarios for the presence of fullerenes in the Sudbury impact deposits are that (1) fullerenes are synthesized within the impact plume from the C contained in the bolide; or (2) fullerenes are already present in the bolide and survived the impact event. The correlation of C and trapped noble gas atoms in meteorites is well established. Primitive meteorites contain several trapped noble gas components that have anomalous isotopic compositions, some of which may have a presolar origin. Several C-bearing phases, including SiC, graphite, and diamond, have been recognized as carriers of trapped noble gases. It has also been suggested that fullerenes (C60 and C70) might be a carrier of noble gas components in carbonaceous chondrites. Recently, fullerenes have been detected in separate samples in the Allende meteorite. Carbon-60 is large enough to enclose the noble gases He, Ne, Ar, Kr, and Xe, but it is too small to contain diatomic gases such as N2 or triatomic gases such as CO2. Recent experimental work has demonstrated that noble gases of a specific isotopic composition can be introduced into synthetic fullerenes at high temperatures and pressures; these encapsulated gases can then be released by the breaking of one or more C bonds during step-heating under vacuum. These thermal-release patterns for He encapsulated within the C60 molecule (He@C60) are similar to the patterns for acid residues of carbonaceous chondrites, suggesting that fullerenes could be an additional carrier of trapped noble gases in acid residues of meteorites. Analysis and Results: In order to characterize the noble gas compositions of the Sudbury fullerenes, we undertook a systematic study of acid-resistant residues throughout the C-rich layer (Black member) of the Onaping Formation. Samples were demineralized and extracted using standard techniques. The Onaping extracts were analyzed using several techniques, including UV-Vis adsorption, electro spray mass spectrometry, and laser desorption (linear and reflectron) time-of-flight (TOF) mass spectrometry (LDMS). The Sudbury fullerenes were then separated and purified using HPLC coupled with a photo diode array detector. The HPLC extracts containing the purified fullerenes were loaded into a metal tube furnace within a glove box under a N atmosphere in preparation for noble gas analyses. The 3-He and 4-He content of the fullerene extracts was measured using previously reported standard techniques . Discussion: Fullerenes (C60 and C70) in the Sudbury Impact Structure have been found to contain trapped He with a 3-He/4-He ratio greater than 5 x 10(exp -4). The 3-He/4-He ratio exceeds the accepted solar value by more than 30% and is more than 10x higher than the maximum reported mantle value. Terrestrial nuclear reactions or cosmic-my bombardment are not sufficient to generate such a high ratio. The 3-He/4-He ratios in the Sudbury fullerenes are similar to those determined for interplanetary dust particles. The greater-than-solar ratios of 3-He/4-He in the Sudbury fullerenes may indicate a presolar origin, although alternative mechanisms occurring in the ISM to explain these high ratios (e.g., spallation reactions, selective He implantation, etc.) cannot be entirely ruled out. We are currently attempting to isolate enough fullerene material to measure anomalous Ne (or Kr or Xe) contained within the C60 (e.g., the "pure" 22-Ne component) and thus determine whether the Sudbury fullerenes are indeed presolar in origin.

Becker, L.↗
NASA NTRS2002

NASA Fuse Cycle 1 Program A100. FUV Spectra of Evolved Late-K and M Stars: Mass Loss revisited and Stellar Activity

Program A100 was awarded 50 ksec of FUSE observing time. Targets alpha TrA (K3 II) and gamma Cru (N13 III) were originally assigned 25 ksec each, to be observed in the medium aperture. Once the in-flight performance and telescope alignment problems were known, the observations were reprogrammed to optimized the scientific return of the program. alpha TrA was scheduled for 25 ksec observations in both the medium and large apertures. The principle aim of this program was to measure the stellar FUV line and continuum emission, in order to estimate the photoionization radiation field and to determine the level of stellar activity through the fluxes in the collisionally excited high temperature diagnostics: C III 977A and O VI 1032,1038A doublet. The medium aperture observations were obtained successfully while the large aperture observations were thought by Johns Hopkins University (JHU)to be lost to satellite problems. There was insufficient signal-to noise in the medium aperture short wavelength SiC channels to do quantitative science. The long wavelength LiF spectra are of high signal-to-noise (SN) and show pronounced emission lines near lambdalambda1100 - 1140A. Emission had been observed at these wavelength in low resolution and low SN ORFEUS-SPAS 11 spectra obtained by Dupree & Brickhouse (1998 ApJ 500, L33), however, they were unable to identify these features. One of the first problems faced in the early FUSE mission was establishing a reliable wavelength scale, especially between the different channels. With the medium aperture data in hand we decided to identify the features and thereby establish an absolute wavelength scale for the channels where the emission occurred. We first established that the emission was fluorescent. and then we constructed a fluorescent line formation model for all neutrals. and singly ionized species with atomic numbers up to 28, and the H2 molecule. We used datasets of radiative rates and energy levels which were as complete as possible and available in an electronic format (millions of transitions). We found that most, but not all, emission was from Fe II pumped by H Lyalpha. This is not typical fluorescence, since the emission is shortward of the pumping transitions near 1215.6A.

Harper, Graham M.↗
NASA NTRS2002

Spectroscopic Detection of a Stellar-like Photosphere in an Accreting Protostar

We present high-resolution (R is approximately equal to 18,000), high signal-to-noise 2 micron spectra of two luminous, X-ray flaring Class I protostars in the rho Ophiuchi cloud acquired with the NIRSPEC (near infrared spectrograph) of the Keck II telescope. We present the first spectrum of a highly veiled, strongly accreting protostar which shows photospheric absorption features and demonstrates the stellar nature of its central core. We find the spectrum of the luminous (L (sub bol) = 10 solar luminosity) protostellar source, YLW 15, to be stellar-like with numerous atomic and molecular absorption features, indicative of a K5 IV/V spectral type and a continuum veiling r(sub k) = 3.0. Its derived stellar luminosity (3 stellar luminosity) and stellar radius (3.1 solar radius) are consistent with those of a 0.5 solar mass pre-main-sequence star. However, 70% of its bolometric luminosity is due to mass accretion, whose rate we estimate to be 1.7 x 10(exp -6) solar masses yr(exp -1). We determine that excess infrared emission produced by the circumstellar accretion disk, the inner infalling envelope, and accretion shocks at the surface of the stellar core of YLW 15 all contribute significantly to its near-IR (infrared) continuum veiling. Its rotational velocity v sin i = 50 km s(exp -1) is comparable to those of flat-spectrum protostars but considerably higher than those of classical T Tauri stars in the rho Oph cloud. The protostar may be magnetically coupled to its circumstellar disk at a radius of 2 - 3 R(sub *). It is also plausible that this protostar can shed over half its angular momentum and evolve into a more slowly rotating classical T Tauri star by remaining coupled to its circumstellar disk (at increasing radius) as its accretion rate drops by an order of magnitude during the rapid transition between the Class I and Class II phases of evolution. The spectrum of WL 6 does not show any photospheric absorption features, and we estimate that its continuum veiling is r(sub k) is greater than or equal to 4.6. Its low luminosity (2 solar masses) and high veiling dictate that its central protostar is very low mass, M is approx. 0.1 solar masses. We also evaluate multi-epoch X ray data along with these spectra and conclude that the X ray variabilities of these sources are not directly related to their protostellar rotation velocities.

Greene, Thomas P.↗
NASA NTRS1993

Catalog of Apollo 17 rocks. Volume 1: Stations 2 and 3 (South Massif)

The Catalog of Apollo 17 Rocks is a set of volumes that characterize each of 334 individually numbered rock samples (79 larger than 100 g) in the Apollo 17 collection, showing what each sample is and what is known about it. Unconsolidated regolith samples are not included. The catalog is intended to be used by both researchers requiring sample allocations and a broad audience interested in Apollo 17 rocks. The volumes are arranged geographically, with separate volumes for the South Massif and Light Mantle, the North Massif, and two volumes for the mare plains. Within each volume, the samples are arranged in numerical order, closely corresponding with the sample collection stations. The present volume, for the South Massif and Light Mantle, describes the 55 individual rock fragments collected at Stations two, two-A, three, and LRV-five. Some were chipped from boulders, others collected as individual rocks, some by raking, and a few by picking from the soil in the processing laboratory. Information on sample collection, petrography, chemistry, stable and radiogenic isotopes, rock surface characteristics, physical properties, and curatorial processing is summarized and referenced as far as it is known up to early 1992. The intention has been to be comprehensive: to include all published studies of any kind that provide information on the sample, as well as some unpublished information. References which are primarily bulk interpretations of existing data or mere lists of samples are not generally included. Foreign language journals were not scrutinized, but little data appears to have been published only in such journals. We have attempted to be consistent in format across all of the volumes, and have used a common reference list that appears in all volumes. Where possible, ages based on Sr and Ar isotopes have been recalculated using the 'new' decay constants recommended by Steiger and Jager; however, in many of the reproduced diagrams the ages correspond with the 'old' decay constants. In this volume, mg' or Mg' = atomic Mg/(Mg +Fe).

Ryder, Graham↗