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NASA NTRS2001

Molecular Dynamic Simulations of Interaction of an AFM Probe with the Surface of an SCN Sample

Molecular dynamic (MD) simulations is conducted in order to estimate forces of probe-substrate interaction in the Atomic Force Microscope (AFM). First a review of available molecular dynamic techniques is given. Implementation of MD simulation is based on an object-oriented code developed at the University of Delft. Modeling of the sample material - succinonitrile (SCN) - is based on the Lennard-Jones potentials. For the polystyrene probe an atomic interaction potential is used. Due to object-oriented structure of the code modification of an atomic interaction potential is straight forward. Calculation of melting temperature is used for validation of the code and of the interaction potentials. Various fitting parameters of the probe-substrate interaction potentials are considered, as potentials fitted to certain properties and temperature ranges may not be reliable for the others. This research provides theoretical foundation for an interpretation of actual measurements of an interaction forces using AFM.

Bune, Adris↗

NASA NTRS1992

Comment on broadening of water microwave lines by collisions with helium atoms

Earlier theoretical descriptions of interaction forces and collision dynamics in the H2O-He system (Palma et al., 1988; Green et al., 1991) are improved by calculating the interaction at additional orientations and by including diffuse functions in the molecular orbital expansion basis set. The improvements make substantial changes to the potential energy surface, but make only small changes in predicted microwave pressure broadening coefficients. The qualitative temperature dependence and relative widths of different lines appear to be converged with respect to successive improvements to the theoretical description of this system. Remaining discrepancies with available data must reflect problems with the experimental values.

Maluendes, Sergio↗

NASA NTRS1985

Auroral zone effects on hydrogen geocorona structure and variability

The effect of diurnal and magnetospheric modulations on the structure of the hydrogen geocorona is analyzed on the basis of recent observations. Particular attention is given to the enhancement of neutral escape by plasma effects, including the recently observed phenomenon of low-altitude ion acceleration. It is found that, while significant fluxes of neutral H should be produced by transverse ion acceleration in the auroral zone, the process is probably insufficient to account for the observed polar depletion of hydrogen atoms. Analysis of recent exospheric temperature measurements from the Dynamics Explorer-2 satellite suggest that neutral heating in and near the high latitude cusp may be the major contributor to depleted atomic hydrogen densities at high latitudes. Altitude profiles of the production rates for escaping neutral hydrogen atoms during periods of maximum, minimum, and typical solar activity are provided.

Moore, T. E.↗

NASA NTRS1992

Near-infrared oxygen airglow from the Venus nightside

Groundbased imaging and spectroscopic observations of Venus reveal intense near-infrared oxygen airglow emission from the upper atmosphere and provide new constraints on the oxygen photochemistry and dynamics near the mesopause (approximately 100 km). Atomic oxygen is produced by the Photolysis of CO2 on the dayside of Venus. These atoms are transported by the general circulation, and eventually recombine to form molecular oxygen. Because this recombination reaction is exothermic, many of these molecules are created in an excited state known as O2(delta-1). The airglow is produced as these molecules emit a photon and return to their ground state. New imaging and spectroscopic observations acquired during the summer and fall of 1991 show unexpected spatial and temporal variations in the O2(delta-1) airglow. The implications of these observations for the composition and general circulation of the upper venusian atmosphere are not yet understood but they provide important new constraints on comprehensive dynamical and chemical models of the upper mesosphere and lower thermosphere of Venus.

Crisp, D.↗

NASA NTRS1988

Calculations of rate constants for the three-body recombination of H2 in the presence of H2

A new global potential energy hypersurface for H2 + H2 is constructed and quasiclassical trajectory calculations performed using the resonance complex theory and energy transfer mechanism to estimate the rate of three body recombination over the temperature range 100 to 5000 K. The new potential is a faithful representation of ab initio electron structure calculations, is unchanged under the operation of exchanging H atoms, and reproduces the accurate H3 potential as one H atom is pulled away. Included in the fitting procedure are geometries expected to be important when one H2 is near or above the dissociation limit. The dynamics calculations explicitly include the motion of all four atoms and are performed efficiently using a vectorized variable-stepsize integrator. The predicted rate constants are approximately a factor of two smaller than experimental estimates over a broad temperature range.

Schwenke, David W.↗

NASA NTRS1988

Calculations of rate constants for the three-body recombination of H2 in the presence of H2

Schwenke, David W.↗

NASA NTRS1990

Polar thermospheric Joule heating, and redistribution of recombination energy in the upper mesosphere

Kellogg (1961), suggested that transport of atomic oxygen from the summer into the winter hemisphere and subsequent release of energy by three body recombination, O+O+N2 yields O2+N2+E, may contribute significantly to the so-called mesopause temperature anomaly. Earlier model calculations have shown that Kellogg's mechanism produces about a 10-percent increase in the temperature from summer to winter at 90 km. This process, however, is partly compensated by differential heating from absorption of UV radiation associated with dissociation of O2. In the auroral region of the thermosphere, there is a steady energy dissipation by Joule heating causing a redistribution and depletion of atomic oxygen due to wind-induced diffusion. With the removal of O, latent chemical energy normally released by three body recombination is also removed, and the result is that the temperature decreases by almost 2 percent near 90 km. Through dynamic feedback, this process reduces the depletion of atomic oxygen by about 25 percent and the temperature perturbation in the exosphere from 10 to 7 percent at polar latitudes. Under the influence of the internal dynamo interaction, the prevailing zonal circulation in the upper thermosphere changes direction when the redistribution of recombination energy is considered.

Mayr, H. G.↗

NASA NTRS1989

Low earth orbital atomic oxygen simulation for materials durability evaluation

The erosion yields of numerous materials have been evaluated in low earth orbital space tests. There appears to be three classes of materials: materials of high erosion yield which include most of the hydrocarbon organic materials; materials which either do not react with atomic oxygen or form self-protecting oxides which allow the underlying material to appear durable to atomic oxygen, and materials with low but nonnegligeable erosion yields, such as fluoropolymers. A NASA atomic oxygen effects test program has been established to utilize collective data from a multitude of simulation facilities to promote an understanding of mechanism and erosion yield dependencies. Atomic oxygen protective coatings for Kapton polymide solar array blankets, fiberglass-epoxy composite mast structures, and solar dynamic power system concentrator surfaces have been identified and evaluated under atomic oxygen exposure in RF plasma asher laboratory tests. The control of defect density in protective coatings appears to be the key to the assurance of long-term protection of oxidizable materials in low earth orbit.

Banks, Bruce A.↗

NASA NTRS2016

Global Images of Trapped Ring Current Ions During Main Phase of 17 March 2015 Geomagnetic Storm as Observed by TWINS

A unique view of the trapped particles in the inner magnetosphere provided by energetic neutral atom (ENA) imaging is used to observe the dynamics of the spatial structure and the pitch angle anisotropy on a global scale during the last 6 h of the main phase of a large geomagnetic storm (minimum SYM-H 230 nT) that began on 17 March 2015. Ion flux and pressure anisotropy obtained from Two Wide-angle Imaging Neutral-atom Spectrometers (TWINS) ENA images are shown. The ion flux shows two peaks, an inner one at approximately radii 34 RE in the dusk-to-midnight sector and an outer peak at radii 89 RE prior to midnight. The inner peak is relatively stationary during the entire period with some intensification during the final steep decline in SYM-H to its minimum. The outer peak shows the significant temporal variation brightening and dimming and finally disappearing at the end of the main phase. The pressure anisotropy shows the expected perpendicular pitch angles inside of L 6 but shows parallel pitch angles at greater L values. This is interpreted as consistent with pitch angle-dependent drift as modeled in the Tsy05 magnetic field and Comprehensive Inner Magnetosphere-Ionosphere simulations. The TWINS results are compared directly with Radiation Belt Storm Probes Ion Composition Experiment (RBSPICE)-A measurements. Using 15 min snapshots of flux and pressure anisotropy from TWINS along the path of RBSPICE-A during the 6 h focused upon in this study, the essential features displayed in the TWINS global images are supported.

Perez, J. D.↗

NASA NTRS1969

Handbook explaining the fundamentals of nuclear and atomic physics

Indoctrination document presents nuclear, reactor, and atomic physics in an easy, straightforward manner. The entire subject of nuclear physics including atomic structure ionization, isotopes, radioactivity, and reactor dynamics is discussed.

Hanlen, D. F.↗

NASA NTRS1980

Chemical and isotopic fractionation by grain size separates

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

Clayton, D. D.↗

NASA NTRS1986

Solar concentrator materials development

Materials with potential applications in reflective and refractive solar dynamic concentrators are tested for resistance to atomic oxygen degradation. It is found that inorganic coatings such as MgF2, SiO(x), and ITO provide excellent protection for reflective surfaces while organic materials are much more susceptible to erosion and mass loss. Of the organic polymers tested, the silicones have the highest intrinsic resistance to atomic oxygen degradation.

Morel, D. E.↗

NASA NTRS1992

Stiffnesses by (TtN) ensemble molecular dynamics

Calculation of elastic constants requires initializing a lattice of atoms, an h matrix defining the computational cell boundaries, and the parameters defining the interatomic potentials, then numerically integrating the equations of motion for the atoms and the computational cell boundaries, calculating strains and stresses at each timestep, and updating at each timestep the average quantities required for calculation of fluctuations. Enforcements of the DYNAMO FORTRAN code included addition of documentation, improved memory management and data flow, and enabling use of several interatomic potentials. Documentation included headers for each subroutine, which document the parameters input to the routine, algorithms employed, and output.

Tibbits, Patrick↗

NASA NTRS1991

Surface disordering of Pb(110)

A molecular dynamics simulation of Pb(110), using embedded atom method energy functional and two-body potential derived for the purpose, shows that near 400 K the three surface layers begin to disorder well before the bulk (interior) layers. Transfer of atoms from the first subsurface layer to the surface layer occurs. Disordering propagates beyond the top three layers above 550 K, accompanied by formation of an adlayer and vacancies in the top three layers. Behavior of the two-dimensional layer structure factors indicates that disordering is anisotropic. Simulation results are consistent with experimental observations of surface roughening near 400 K and more extensive surface ordering above 525 K. Results are consistent with simulations for Ni and Al.

Tibbits, P.↗

NASA NTRS2001

Thermodynamic Behavior of Nano-sized Gold Clusters on the (001) Surface

We have studied thermal expansion of the surface layers of the hexagonally reconstructed Au (001) surface using a classical Molecular Dynamics (MD) simulation technique with an Embedded Atomic Method (EAM) type many-body potential. We find that the top-most hexagonal layer contracts as temperature increases, whereas the second layer expands or contracts depending on the system size. The magnitude of expansion coefficient of the top layer is much larger than that of the other layers. The calculated thermal expansion coefficients of the top-most layer are about -4.93 x 10(exp -5)Angstroms/Kelvin for the (262 x 227)Angstrom cluster and -3.05 x 10(exp -5)Angstroms/Kelvin for (101 x 87)Angstrom cluster. The Fast Fourier Transform (FFT) image of the atomic density shows that there exists a rotated domain of the top-most hexagonal cluster with rotation angle close to 1 degree at temperature T less than 1000Kelvin. As the temperature increases this domain undergoes a surface orientational phase transition. These predictions are in good agreement with previous phenomenological theories and experimental studies.

Paik, Sun M.↗

NASA NTRS2005

Prediction of Mechanical Properties of Polymers With Various Force Fields

The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3. The predicted values of Young s modulus and shear modulus of the polyimide are compared with experimental values. The results indicate that the mechanical properties of the polyimide predicted with the OPLS-AA force field most closely matched those from experiment. The results also indicate that while the complexity of the force field does not have a significant effect on the accuracy of predicted properties, small differences in the force constants and the functional form of individual terms in the force fields determine the accuracy of the force field in predicting the elastic properties of the polyimide.

Odegard, Gregory M.↗

NASA NTRS2005

Numerical Simulation of Liquid Jet Atomization Including Turbulence Effects

This paper describes numerical implementation of a newly developed hybrid model, T-blob/T-TAB, into an existing computational fluid dynamics (CFD) program for primary and secondary breakup simulation of liquid jet atomization. This model extend two widely used models, the Kelvin-Helmholtz (KH) instability of Reitz (blob model) and the Taylor-Analogy-Breakup (TAB) secondary droplet breakup by O'Rourke and Amsden to include turbulence effects. In the primary breakup model, the level of the turbulence effect on the liquid breakup depends on the characteristic scales and the initial flow conditions. For the secondary breakup, an additional turbulence force acted on parent drops is modeled and integrated into the TAB governing equation. Several assessment studies are presented and the results indicate that the existing KH and TAB models tend to under-predict the product drop size and spray angle, while the current model provides superior results when compared with the measured data.

Trinh, Huu P.↗

NASA NTRS2005

Advanced Electrical Materials and Components Development: An Update

The primary means to develop advanced electrical components is to develop new and improved materials for magnetic components (transformers, inductors, etc.), capacitors, and semiconductor switches and diodes. This paper will give an update of the Advanced Power Electronics and Components Technology being developed by the NASA Glenn Research Center for use in future Power Management and Distribution subsystems used in space power systems for spacecraft and lunar and planetary surface power. The initial description and status of this technology program was presented two years ago at the First International Energy Conversion Engineering Conference held at Portsmouth, Virginia, August 2003. The present paper will give a brief background of the previous work reported and a summary of research performed the past several years on soft magnetic materials characterization, dielectric materials and capacitor developments, high quality silicon carbide atomically smooth substrates, and SiC static and dynamic device characterization under elevated temperature conditions. The rationale for and the benefits of developing advanced electrical materials and components for the PMAD subsystem and also for the total power system will also be briefly discussed.

Schwarze, Gene E.↗