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NASA NTRS1999

Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon

This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.

Musgrave, Charles Bruce↗

NASA NTRS1999

Recent Development on O(+) - O Collision Frequency and Ionosphere-Thermosphere Coupling

The collision frequency between an oxygen atom and its singly charged ion controls the momentum transfer between the ionosphere and the thermosphere. There has been a long standing discrepancy, extending over a decade, between the theoretical and empirical determination of this frequency: the empirical value of this frequency exceeded the theoretical value by a factor of 1.7. Recent improvements in theory were obtained by using accurate oxygen ion-oxygen atom potential energy curves, and partial wave quantum mechanical calculations. We now have applied three independent statistical methods to the observational data, obtained at the MIT/Millstone Hill Observatory, consisting of two sets A and B. These methods give results consistent with each other, and together with the recent theoretical improvements, bring the ratio close to unity, as it should be. The three statistical methods lead to an average for the ratio of the empirical to the theoretical values equal to 0.98, with an uncertainty of +/-8%, resolving the old discrepancy between theory and observation. The Hines statistics, and the lognormal distribution statistics, both give lower and upper bounds for the Set A equal to 0.89 and 1.02, respectively. The related bounds for the Set B are 1.06 and 1.17. The average values of these bounds thus bracket the ideal value of the ratio which should be equal to unity. The main source of uncertainties are errors in the profile of the oxygen atom density, which is of the order of 11%. An alternative method to find the oxygen atom density is being suggested.

Omidvar, K.↗

NASA NTRS1994

Theoretical Study of the Low-Lying States of TiHe(+),TiNe(+),TiAr(+),VAr(+),CrHe(+),CrAr(+),FeHe(+),FeAr(+),CoHe(+),and CoAr(+)

The potential energy curves for the manifold of molecular states dissociating to the lowest transition metal ion states derived from the 3d(sup n+1) and 3d(sup n)4s(sup 1) occupations have been determined for selected transition-metal ion- rare gas systems. These curves have been computed using large basis sets, and the state-averaged complete- active-space self-consistent-field/multireference configuration interaction level of electron correlation treatment. In general, the families of curves derived from the 3d(sup n+1) and 3d(sup n)4s(sup 1) metal occupations are disjoint; however, for Ti(+) there is a strong mixing of the 3d(sup 2)4s(sup 1) and 3d(sup 3) asymptotes, because of the small separation between the asymptotes. This mixing leads to a failure of single-reference-based techniques; this is discussed in the context of our previous single-reference-based treatments.

Partridge, Harry↗

NASA NTRS1999

Characterization of Climate Change and Variability with GPS

We compared zonal mean specific humidity derived from the 21 June-4 July 1995 Global Positioning System (GPS)/MET occultation observations with that derived from the European Center for Medium-Range Weather Forecasts (ECMWF) global analyses. The GPS/MET results indicate a drier troposphere, especially near the subtropical tradewind inversion. A small, moist bias in the GPS/MET upper northern-hemisphere troposphere compared to ECMWF may be due to a small radiosonde temperature bias. A diagram shows the difference (g/kg) between the GPS/MET zonal mean specific humidity and that for June-August derived from 1963-1973 radiosondes. Although the observing period is short, GPS and ECMWF results both indicate a significantly wetter boundary layer at most latitudes consistent with decadal trends observed in radiosonde data. GPS/MET results exhibit higher tropical convective available potential energy (CAPE), suggesting a more vigorous tropical Hadley circulation. Drier, free troposphere air in the descending branches of the Hadley circulation is due in part to a moist radiosonde bias but may also reflect some negative moisture feedback. Using 1992-1997 ground GPS observations and recent advancements in GPS technology, we removed an apparent altimetric drift (-1.2 +/- 0.4 mm/yr) due to columnar water vapor from the Topography (Ocean) Experiment (TOPEX) microwave radiometer, which brought the TOPEX mean sea level change estimates into better agreement with historical tide gauge records, suggesting global mean sea level is rising at a rate of 1.5-2.0 mm/yr. We can also discern a statistically significant increase of 0.2 +/- 0.1 kg/square m/yr in mean columnar water vapor over the ocean from 1992-1997. Optimal fingerprinting can be used for the detection and attribution of tropospheric warming due to an anthropogenic greenhouse. Optimal fingerprinting distinguishes between different types of signals according to their spatial and temporal patterns, while minimizing the influence of natural climate variability. S. Leroy concludes that the signal-to-noise ratio of global warming detection increases by unity approximately every 10 years if a single oceanic region is chosen. Less time for detection is likely when many global regions are considered simultaneously. GPS occultation constellations allow the possibility of detecting small changes in upper air temperature with inconsequential calibration errors, making occultation an ideal data type for global warming detection studies. Our initial study of a 22-GHz satellite-satellite occultation system predicts upper troposphere moisture sensitivities of 3-5 ppmv and 1-2 percent in the middle and lower troposphere. Additional information contained in original.

Kursinski, R.↗

NASA NTRS2000

The Influence of Soil Moisture, Coastline Curvature, and Land-Breeze Circulations on Sea-Breeze Initiated Precipitation

Idealized numerical simulations are performed with a coupled atmosphere/land-surface model to identify the roles of initial soil moisture, coastline curvature, and land breeze circulations on sea breeze initiated precipitation. Data collected on 27 July 1991 during the Convection and Precipitation Electrification Experiment (CAPE) in central Florida are used. The 3D Goddard Cumulus Ensemble (GCE) cloud resolving model is coupled with the Goddard Parameterization for Land-Atmosphere-Cloud Exchange (PLACE) land surface model, thus providing a tool to simulate more realistically land-surface/atmosphere interaction and convective initiation. Eight simulations are conducted with either straight or curved coast-lines, initially homogeneous soil moisture or initially variable soil moisture, and initially homogeneous horizontal winds or initially variable horizontal winds (land breezes). All model simulations capture the diurnal evolution and general distribution of sea-breeze initiated precipitation over central Florida. The distribution of initial soil moisture influences the timing, intensity and location of subsequent precipitation. Soil moisture acts as a moisture source for the atmosphere, increases the connectively available potential energy, and thus preferentially focuses heavy precipitation over existing wet soil. Strong soil moisture-induced mesoscale circulations are not evident in these simulations. Coastline curvature has a major impact on the timing and location of precipitation. Earlier low-level convergence occurs inland of convex coastlines, and subsequent precipitation occurs earlier in simulations with curved coastlines. The presence of initial land breezes alone has little impact on subsequent precipitation. however, simulations with both coastline curvature and initial land breezes produce significantly larger peak rain rates due to nonlinear interactions.

Baker, David R.↗

NASA NTRS2000

Channel Selection for the Advanced Baseline Imager (ABI)

The GOES-R (Geostationary Operational Environmental Satellite-R) Imager will be the fourth generation imaging radiometer flown in 40 years that observes the western hemisphere from geosynchronous orbit. The Imager is an international resource for information about unpredictable short-term mesoscale phenomena such as severe storms, precipitation, clouds and fog, fires and volcanoes. As such, it must provide: (1) continuity of service, (2) valuable new capabilities, and (3) synergy with the companion fleet of imaging radiometers. This combination of requirements lead to a suite of channels evolved from the generations of LEO (low Earth orbit) and GEO- (geosynchronous Earth orbit) and -sounders. To maximize the science and applications payoff from its unique viewpoint, the next generation GOES Imager should concentrate upon regional measurements of the chaotic atmospheric phenomena involving water and the diurnal cycle -- energy potential, moisture transport, phase changes, precipitation, and cloud climatology.

Chesters, Dennis↗

NASA NTRS2000

Chemisorption and Diffusion of H on a Graphene Sheet and Single-Wall Carbon Nanotubes

Recent experiments on hydrogen storage in single wall nanotubes and nanotube bundles have reported large fractional weight of stored molecular hydrogen which are not in agreement with theoretical estimates based of simulation of hydrogen storage by physisorption mechanisms. Hydrogen storage in catalytically doped nanotube bundles indicate that atomic H might undergo chemisorption changing the basic nature of the storage mechanism under investigation by many groups. Using a generalized tight-binding molecular dynamics (GTBMD) method for reactive C-H dynamics, we investigate chemisorption and diffusion of atomic H on graphene sheet and C nanotubes. Effective potential energy surfaces (EPS) for chemisorption and diffusion are calculated for graphene sheet and nanotubes of different curvatures. Analysis of the activation barriers and quantum rate constants, computed via wave-packet dynamics method, will be discussed in this presentation.

Srivastava, Deepak↗

NASA NTRS1997

AB Initio Study of the Structure and Spectroscopic Properties of Halogenated Thioperoxy Radicals

Thioperoxy (XSO or XOS) radicals exist in a variety of chemical environments, and they have as a consequence drawn some interest. HSO, an important species in the chemistry of the troposphere, has been examined both experimentally. The halogenated (X = F, Cl or Br) peroxy species and isovalent thioperoxy species have been studied less, but they too are potentially interesting because oxidized sulfur species and halogen sources are present in the atmosphere. Learning the fate of XSO and XOS radicals is important to understanding the atmospheric oxidation chemistry of sulfur compounds. Of these, FSO and ClSO are particularly interesting because they have been directly detected spectroscopically. Recent studies in our laboratory on the photochemistry of thionyl halides (X2SO; where X = F or Cl) have suggested new ways to generate XSO species. The laser-induced photodissociation of thionyl fluoride, F2SO, at 193 nm and thionyl chloride, ClSO, at 248 nm is characterized by a radical mechanism, X2SO -> XSO + X. The structure of FSO has been characterized experimentally by Endo et cd. employing microwave spectroscopy. Using the unrestricted Hartree-Fock (UHF) self-consistent field (SCF) method, Sakai and Morokuma computed the electronic structure of the ground (sup 2)A" and the first excited (sup 2)A' states of FSO. Electron correlation was not taken into account in their study. In a laser photodissociation experiment, Huber et al. identified ClSO mass spectromctrically. ClSO has also been detected in low temperature matrices by EPR and in the gas phase by far IR laser magnetic resonance. Although the structure of FSO is known in detail, the only study, experimental or theoretical, of CISO has been an ab initio HFSCF study by Hinchliffe. Electron correlation corrections were also excluded from this study. In order to better understand the isomerization and dissociation dynamics of the radical species, we have performed ab initio correlated studies of the potential energy surfaces (PES) of ClSO and its isomer ClOS at the QCISD(T)/6-31 G* level of theory. For FSO and FOS, more extensive QCISD/6-31 1G(2df) calculations have been possible, and the results are summarized here.

Munoz, Luis A.↗

NASA NTRS2001

Effective Gravitational Temperature in Sedimentation

Particle Image Velocimetry (PIV) is used to study the slow settling motions of spheres in suspensions ranging from dilute to highly concentrated, 0.05 less than phi less than 0.50. During sedimentation, velocity fluctuations are found to be organized into regions of characteristic size L approximately 11 a phi(exp-1/3) and buoyant mass DELTA m given by the rms density fluctuations in a region of size L(sup 3) assuming random statistics with excluded volume effects. A simple model accurately predicts the magnitudes of the velocity fluctuations DELTA V. Finally, we find a new universal relation for particle diffusion during sedimentation that can be written in a Stokes-Einstein type form as D approximately (DELTA mg L)/(6 pi eta L), where the effective temperature DELTA mg L is the gravitational potential energy of density fluctuations.

Segre, Philip N.↗

NASA NTRS2001

A Cloud-Resolving Simulation of Hurricane Bob (1991): Storm Structure and Eyewall Buoyancy

A numerical simulation of Hurricane Bob (1991) is conducted using the Penn State University-National Center for Atmospheric Research mesoscale model MM5 with a horizontal grid spacing of 1.3 Km on the finest nested mesh The model produces a realistic hurricane that intensifies slowly during the period of fine-scale simulation. Time-averaged results reveal the effects of storm motion. vertical shear, beta gyres and deformation forcing on the structure of radial inflow, vertical motion, and precipitation. Instantaneous model fields show that radial inflow in the eyewall is very intense near the surface but transitions to strong low-level outflow near the top of the boundary layer. The low-level structure is modulated by a wavenumber 2 disturbance that rotates around the eyewall at half the speed of the maximum tangential winds and is consistent with a vortex Rossby edge wave. The statistical distribution of vertical velocity in the eyewall indicates that the eyewall is composed of a small number of intense updrafts that account for the majority of the upward mass flux rather than a more gradual and symmetric eyewall circulation, consistent with the concept of hot towers. Tongues of high equivalent potential temperature, Theta(sub e), are seen along the inner edge of the eyewall updraft and within the low-level outflow. This air originates from outside of the eyewall with the highest theta(sub e) air coming from the layer closest to the surface after penetrating closest to the center. Occasionally, high Theta(sub e), air within the eye is drawn into the eyewall updrafts. The high Theta(sub e), air rising within the eyewall is shown to be associated with positive eyewall buoyancy with sufficient convective available potential energy along its path to produce relatively strong convective updrafts. Although the requirements for conditional symmetric instability are met within the eyewall and the air parcel trajectories follow slanted paths, the radial displacement of air parcels in the low-level outflow moves the air parcel sufficiently far away from the upper- warm core that the air becomes unstable to vertical displacements. Hence, convective instability rather than symmetric instability accounts for the stronger updrafts in the eyewall.

Braun, Scott A.↗

NASA NTRS2001

Equivalent-Continuum Modeling of Nano-Structured Materials

A method has been developed for modeling structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with an equivalent-continuum model. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As an important example with direct application to the development and characterization of single-walled carbon nanotubes, the model has been applied to determine the effective continuum geometry of a graphene sheet. A representative volume element of the equivalent-continuum model has been developed with an effective thickness. This effective thickness has been shown to be similar to, but slightly smaller than, the interatomic spacing of graphite.

Odegard, Gregory M.↗

NASA NTRS1994

Ab Initio Vibrational Levels For HO2 and Vibrational Splittings for Hydrogen Atom Transfer

We calculate vibrational levels and wave functions for HO2 using the recently reported ab initio potential energy surface of Walch and Duchovic. There is intramolecular hydrogen atom transfer when the hydrogen atom tunnels through a T-shaped saddle point separating two equivalent equilibrium geometries, and correspondingly, the energy levels are split. We focus on vibrational levels and wave functions with significant splitting. The first three vibrational levels with splitting greater than 2/cm are (15 0), (0 7 1) and (0 8 0) where V(sub 2) is the O-O-H bend quantum number. We discuss the dynamics of hydrogen atom transfer; in particular, the O-O distances at which hydrogen atom transfer is most probable for these vibrational levels. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Barclay, V. J.↗

NASA NTRS2001

Evolution of the Large Scale Circulation, Cloud Structure and Regional Water Cycle Associated with the South China Sea Monsoon During May-June, 1998

In this paper, changes in the large-scale circulation, cloud structures and regional water cycle associated with the evolution of the South China Sea (SCS) monsoon in May-June 1998 were investigated using data from the Tropical Rainfall Measuring Mission (TRMM) and field data from the South China Sea Monsoon Experiment (SCSMEX). Results showed that both tropical and extratropical processes strongly influenced the onset and evolution of the SCS monsoon. Prior to the onset of the SCS monsoon, enhanced convective activities associated with the Madden and Julian Oscillation were detected over the Indian Ocean, and the SCS was under the influence of the West Pacific Anticyclone (WPA) with prevailing low level easterlies and suppressed convection. Establishment of low-level westerlies across Indo-China, following the development of a Bay of Bengal depression played an important role in building up convective available potential energy over the SCS. The onset of SCS monsoon appeared to be triggered by the equatorward penetration of extratropical frontal system, which was established over the coastal region of southern China and Taiwan in early May. Convective activities over the SCS were found to vary inversely with those over the Yangtze River Valley (YRV). Analysis of TRMM microwave and precipitation radar data revealed that during the onset phase, convection over the northern SCS consisted of squall-type rain cell embedded in meso-scale complexes similar to extratropical systems. The radar Z-factor intensity indicated that SCS clouds possessed a bimodal distribution, with a pronounced signal (less than 30dBz) at a height of 2-3 km, and another one (less than 25 dBz) at the 8-10 km level, separated by a well-defined melting level indicated by a bright band at around 5-km level. The stratiform-to-convective cloud ratio was approximately 1:1 in the pre-onset phase, but increased to 5:1 in the active phase. Regional water budget calculations indicated that during the active phase, the SCS was a strong sink (E-P much less than 0) of atmospheric moisture, with the primary source of moisture coming from regions further west over Indo-China and the eastern Indian Ocean. Before onset and during the break, the SCS was a moisture source (E-P greater than ) to the overlying atmosphere. In particular, the SCS provided the bulk of moisture to the torrential rain over the YRV in mid-June 1998.

Lau, William K.-M.↗

NASA NTRS1994

Theoretical Study of the Nitric Oxide epsilon and 1100 A Bands

Potential-energy curves, transition-moment functions, Einstein Alpha coefficients and radiative lifetimes associated with the Rydberg state of nitric oxide are calculated in large Gaussian basis sets employing internally contracted MRCI from state-averaged CASSCF wave functions. Computationally, a strong sensitivity of the results to the choice of the CASSCF active space is seen, and careful examination of this behavior gives insight into matters related to the treatment of weakly occupied orbitals, which is a consideration in any study Rydberg excited states. The epsilon system transition-moment function and radiative lifetimes are in disagreement with another calculation in the literature, but reasons for the discrepancies are examined, and the present results are determined to be more accurate.

Sheehy, Jeffrey A.↗

NASA NTRS1994

Dielectric Properties of Poly(ethylene oxide) from Molecular Dynamics Simulations

The order, conformations and dynamics of poly(oxyethylene) (POE) melts have been investigated through molecular dynamics simulations. The potential energy functions were determined from detailed ab initio electronic structure calculations of the conformational energies of the model molecules 1,2-dimethoxyethane (DME) and diethylether. The x-ray structure factor for POE from simulation will be compared to experiment. In terms of conformation, simulations reveal that chains are extended in the melt relative to isolated chains due to the presence of strong intermolecular O...H interactions, which occur at the expense of intramolecular O...H interactions. Conformational dynamics about the C-C bond were found to be significantly faster than in polymethylene, while conformational dynamics about the C-O bond even faster than the C-C dynamics. The faster local dynamics in POE relative to polymethylene is consistent with C-13 NMR spin-lattice relaxation experiments. Conformational transitions showed significant second-neighbor correlation, as was found for polymethylene. This correlation of transitions with C-C neighbors was found to be reduced relative to C-O neighbors. Dielectric relaxation from simulation will also be compared with experiment.

Smith, Grant D.↗

NASA NTRS1995

MP2 Studies of Relativistic Effects on the Linear Stationary Points of the H+Cl2 Yields HCl+Cl and Cl+HCl Yields ClH+Cl Reactions

The influence of relativistic effects on the linear stationary points of the potential energy surfaces of the ClHCl and HCl2 systems is studied. Scalar relativistic effects have little influence on the geometries and the energies of these points. Spin-orbit effects have no influence on the barrier of the forward reaction of H with Cl2, but increase the reaction energy. The total relativistic effect is an increase of the reaction energy by 2.3 kJ /mol. The barrier for the iso-energetic exchange reaction of HCl with Cl is decreased by 0.5 kJ /mol due to the scalar relativistic effects. This small decrease is cancelled by the larger increase of 2.5 kJ /mol due to spin-orbit effects, giving a total relativistic effect of 2.0 kJ /mol.

Visscher, L.↗

NASA NTRS2001

Correlation of the CME Productivity of Solar Active Regions with Measures of their Global Nonpotentiality from Vector Magnetograms: Baseline Results

From conventional magnetograms and chromospheric and coronal images, it is known qualitatively that the fastest coronal mass ejections (CMEs) are magnetic explosions from sunspot active regions in which the magnetic field is globally strongly sheared and twisted from its minimum-energy potential configuration. In this paper, we present measurements from active-region vector magnetograms that begin to quantify the dependence of the CME productivity of an active region on the global nonpotentiality of its magnetic field. From each of 17 magnetograms of 12 bipolar active regions, we obtain a measure of the size of the active region (the magnetic flux content, phi) and three different measures of the global nonpotentiality (L(sub SS), the length of strong-shear, strong-field main neutral line; I(sub N), the net electric current arching from one polarity to the other; and alpha = muI(subN/phi), a flux-normalized measure of the field twist).

Falconer, David A.↗

NASA NTRS1995

Anomalous Symmetries Of The Rovibrational Levels of HO2: Consequences Of A Conical Intersection

We show that the geometric phase arising from a conical intersection of the lowest potential energy surfaces of HO2 causes its bending vibrational wavefunctions to be double valued, which allows them to be locally symmetric on one side of the intersection and locally antisymmetric on the other. The material of the proposed publication was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Barclay, V. J.↗