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At least 145 records · Page 8

A Coupled-Cluster Study of the Molecular Structure, Vibrational Spectrum, and Relative Energies of the XCN and XNC (X=F, Cl) Isomers

The XCN and XNC (X=F, Cl) isomers have been investigated using the CCSD and CCSD(T) methods in conjunction with a TZ2P basis set. Equilibrium geometries, dipole moments, harmonic frequencies, IR intensities and relative energies have been evaluated. The CCSD(T) geometries and vibrational frequencies for the XCN isomers are in good agreement with the available experimental data. The CCSD(T) results for FCN and FNC are in good agreement with the CEPA calculations of Botshwina et al., with the exception of the energy difference, which the CEPA method underestimates by about 1.2 kcal/mol. FCN and CICN are shown to be lower in energy than the FNC and ClNC isomers by 69.511.0 and 42.711.0 kcal/mol (0 K), respectively.

Lee, Timothy J.↗

HAWC+ Far-infrared Observations of the Magnetic Field Geometry in M51 and NGC 891

Stratospheric Observatory for Infrared Astronomy High-resolution Airborne Wideband Camera Plus polarimetry at 154 μm is reported for the face-on galaxy M51 and the edge-on galaxy NGC 891. For M51, the polarization vectors generally follow the spiral pattern defined by the molecular gas distribution, the far-infrared (FIR) intensity contours, and other tracers of star formation. The fractional polarization is much lower in the FIR-bright central regions than in the outer regions, and we rule out loss of grain alignment and variations in magnetic field strength as causes. When compared with existing synchrotron observations, which sample different regions with different weighting, we find the net position angles are strongly correlated, the fractional polarizations are moderately correlated, but the polarized intensities are uncorrelated. We argue that the low fractional polarization in the central regions must be due to significant numbers of highly turbulent segments across the beam and along lines of sight in the beam in the central 3 kpc of M51. For NGC 891, the FIR polarization vectors within an intensity contour of 1500 MJy sr(exp -1) are oriented very close to the plane of the galaxy. The FIR polarimetry is probably sampling the magnetic field geometry in NGC 891 much deeper into the disk than is possible with NIR polarimetry and radio synchrotron measurements. In some locations in NGC 891, the FIR polarization is very low, suggesting we are preferentially viewing the magnetic field mostly along the line of sight, down the length of embedded spiral arms. There is tentative evidence for a vertical field in the polarized emission off the plane of the disk.

Terry Jay Jones↗

Candidate interstellar molecules formed from ion-molecule reactions of NO

Molecular orbital calculations using the MINDO/3 method were performed on a series of small molecules to explore reactions of NO which could lead to formation of interstellar molecules. Specifically, equilibrium geometries, isomeric energies, heats of reactions, and reaction pathways were calculated for plausible ion-molecule reactions involving NO and NO(+). The results of these calculations suggest that HNO(+) and HON(+) could be present in observable abundance in interstellar clouds. These species can be formed by the reaction of NO with H3(+) but not by NO(+) with H2. Moreover, they are stable to dissociation and do not react with H2 to re-form NO or to form isomers of HNOH(+).

Loew, G. H.↗

Cross-effects in microgravity flows

In microgravity materials growth (i.e., crystal growth via vapor deposition) experiments, it is of interest ot understand and control the flows that arise from the molecular rather than the mere continuum nature of the gases and the vapors. The project research is a theoretical and experimental investigation of the flow of gas/vapor mixtures in realistic geometries and environments, as well as the application of new fundamental understandings to simulating flows in the ampoules. Towards this goal, the research tasks are: to obtain a theoretical description of the flow by solving appropriate kinetics equations; to verify the results by acquiring experimental data in a diffusion cell; and to explore applications of the results above to simulations of flows in the ampoules. The paper provides a description of the cross-phenomena and the progress realized to-date by the project personnel.

Loyalka, Sudarshan K.↗

Comparison of The Dimensional Stability of Kel-F 81 and Neoflon CTFE M400H Polychlorotrifluoroethylenes Used in Valve Seat Application

The dimensional stability of polychlorotrifluoroethylene (PCTFE) valve seats used in oxygen regulator applications was determined by thermomechanical analysis (TMA). Two traceable grades of PCTFE were tested; Kel-F 81 and Neoflon CTFE M400H. For these particular resins, the effect of percent crystallinity, zero strength time (ZST) molecular weight, resin grade, process history (compression-molded versus extruded) on the dimensional stability and annealing behavior was determined. In addition to the traceable Kel-F 81 and Neoflon CTFE M400H grades, actual PCI'PH valve seats of differing geometry and design were tested by TMA. The PCTFE valve seats were of unspecified resin grade, although certain inferences about the grade could be drawn based on knowledge of the valve seat fabrication date. Results consistently revealed dimensional instability of varying magnitude at temperatures ranging from 40 to 70 degrees Celsius. Furthermore, some of the pre- 1 995 seats appeared to be more dimensionally stable than those fabricated after 1995. The TMA results are discussed in the context of several proposed ignition mechanisms; namely, particle impact, presence of contaminant oils and fibers, and localized heating by flow friction and/or resonance. The effect of metal constraint on the dimensional stability of PCTFE is also discussed. Finally, the effect of percent crystallinity, ZST molecular weight, resin grade, process history (compression-molded versus extruded) on the AIT, delta Hc and impact sensitivity of various types of Neoflon CTFE M400H was determined using Kel-F 81 as a control. Results show that the AIT, delta Hc and impact sensitivity were essentially independent of Neoflon CTFE process history and structure.

Waller, Jess M.↗

Reactive mixing in swirling flows

The effect of swirl on the mixing of two gas streams of the same density and axial velocity in a coaxial annular geometry has been examined. The flow is studied via a fluorescent tracer, 2-3 biacetyl. Through direct excitation, collisional excitation, and collisional de-excitation of the tracer, the turbulent transport, molecularly mixed and unmixed regions in the flow are visualized. The visualization results indicate that there are interesting three dimensional inviscid large scale structures. Mixing in the molecular level is found to be mainly localized in these structures.

Cheng, W. K.↗

Observations of far-infrared line profiles in the Orion-KL region

Measurements of several far-infrared emission line profiles in the Orion-KL region are reported. The emission from the CO, OH, and forbidden O I emission lines toward the BN-KL and H2 peak 1 positions probably comes from dense, hot molecular gas in the Orion-KL shock. The CO and forbidden O I lines have similar profiles, suggesting that the high-velocity forbidden O I emission also arises in magnetohydrodynamic 'cloud' shocks. The velocity centroids of the lines are somewhat blueshifted. The far-infrared data thus support the interpretation that the blue asymmetry of the H2 2 micron lines is not mainly due to differential dust extinction, but rather to the kinematics and geometry of the shocked gas in the Orion-KL outflow. The forbidden O I and CO lines, however, have significantly less extreme blueshifted emission than the H2 lines. Both the forbidden O I 63 micron and forbidden C II 158 micron lines have features strongly supporting a common origin near the surface of the Orion molecular cloud.

Crawford, M. K.↗

Comparison of continuum and particle simulations of expanding rarefied flows

Comparisons of Navier-Stokes solutions and particle simulations for a simple two-dimensional model problem at a succession of altitudes are performed in order to assess the importance of rarefaction effects on the base flow region. In addition, an attempt is made to include 'Burnett-type' extensions to the Navier-Stokes constitutive relations. The model geometry consists of a simple blunted wedge with a 0.425 meter nose radius, a 70 deg cone half angle, a 1.7 meter base length, and a rounded shoulder. The working gas is monatomic with a molecular weight and viscosity similar to air and was chosen to focus the study on the continuum and particle methodologies rather than the implementation of thermo-chemical modeling. Three cases are investigated, all at Mach 29, with densities corresponding to altitudes of 92 km, 99 km, and 105 km. At the lowest altitude, Navier-Stokes solutions agree well with particle simulations. At the higher altitudes, the Navier-Stokes equations become less accurate. In particular, the Navier-Stokes equations and particle method predict substantially different flow turning angle in the wake near the after body. Attempts to achieve steady continuum solutions including 'Burnett-type' terms failed. Further research is required to determine whether the boundary conditions, the equations themselves, or other unknown causes led to this failure.

Lumpkin, Forrest E., III↗

A comparison of neutral hydrogen 21 cm observations with UV and optical absorption-line measurements

Several absorption components detected in visible or UV lines have been identified with emission features in new high-resolution, high signal-to-noise 21 cm observations. Stars for which direct overlap is obtained are HD 28497, lambda Ori, mu Col, HD 50896, rho Leo, HD 93521, and HD 219881. With the use of the inferred H I column densities from 21 cm profiles, rather than the integrated column densities obtained from L-alpha, more reliable densities can be derived from the existence of molecular hydrogen. Hence the cloud thicknesses are better determined; and 21 cm emission maps near these stars can be used to obtain dimensions on the plane of the sky. It is now feasible to derive detailed geometries for isolated clumps of gas which produce visual absorption features.

Giovanelli, R.↗

Impact of ETO propellants on the aerothermodynamic analyses of propulsion components

The operating conditions and the propellant transport properties used in Earth-to-Orbit (ETO) applications affect the aerothermodynamic design of ETO turbomachinery in a number of ways. Some aerodynamic and heat transfer implications of the low molecular weight fluids and high Reynolds number operating conditions on future ETO turbomachinery are discussed. Using the current SSME high pressure fuel turbine as a baseline, the aerothermodynamic comparisons are made for two alternate fuel turbine geometries. The first is a revised first stage rotor blade designed to reduce peak heat transfer. This alternate design resulted in a 23 percent reduction in peak heat transfer. The second design concept was a single stage rotor to yield the same power output as the baseline two stage rotor. Since the rotor tip speed was held constant, the turbine work factor doubled. In this alternate design, the peak heat transfer remained the same as the baseline. While the efficiency of the single stage design was 3.1 points less than the baseline two stage turbine, the design was aerothermodynamically feasible, and may be structurally desirable.

Civinskas, K. C.↗

Impact of ETO propellants on the aerothermodynamic analyses of propulsion components

The operating conditions and the propellant transport properties used in Earth-to-Orbit (ETO) applications affect the aerothermodynamic design of ETO turbomachinery in a number of ways. Some aerodynamic and heat transfer implications of the low molecular weight fluids and high Reynolds number operating conditions on future ETO turbomachinery are discussed. Using the current SSME high pressure fuel turbine as a baseline, the aerothermodynamic comparisons are made for two alternate fuel turbine geometries. The first is a revised first stage rotor blade designed to reduce peak heat transfer. This alternate design resulted in a 23 percent reduction in peak heat transfer. The second design concept was a single stage rotor to yield the same power output as the baseline two stage rotor. Since the rotor tip speed was held constant, the turbine work factor doubled. In this alternate design, the peak heat transfer remained the same as the baseline. While the efficiency of the single stage design was 3.1 points less than the baseline two stage turbine, the design was aerothermodynamically feasible, and may be structurally desirable.

Civinskas, K. C.↗

Application of Direct Simulation Monte Carlo to Satellite Contamination Studies

A novel method is presented to estimate contaminant levels around spacecraft and satellites of arbitrarily complex geometry. The method uses a three-dimensional direct simulation Monte Carlo algorithm to characterize the contaminant cloud surrounding the space platform, and a computer-assisted design preprocessor to define the space-platform geometry. The method is applied to the Upper Atmosphere Research Satellite to estimate the contaminant flux incident on the optics of the halogen occultation experiment (HALOE) telescope. Results are presented in terms of contaminant cloud structure, molecular velocity distribution at HALOE aperture, and code performance.

Rault, Didier F. G.↗

Thermal ion complexities observed within the Spacelab 2 bay

Examples of prominent thermal ion composition variations characteristic of the Shuttle environment as observed from within the open cargo bay on the Spacelab 2 mission are discussed. Although the prominent ionization source is the inflow of the ambient plasma, water ions of Shuttle origin were present throughout the mission, and there was evidence for a local source of molecular ions NO(+) and/or O(2+) which also exist in the ionosphere. Bursts in the fluxes of these contaminant species were frequently observed coincident with thruster firings, while O(+) depletions or enhancements could occur depending on the scattering geometry. These effects bring into question whether reliable ambient thermal ion measurements can be made from the vicinity of such vehicles. The presence of significant inflows of contaminant ions into the bay within the Shuttle wake also indicates that Shuttle emissions play a significant role in the evolution of its wake structure.

Grebowsky, J. M.↗

Hard X-ray tests of the unified model for an ultraviolet-detected sample of Seyfert 2 galaxies

An ultraviolet-detected sample of Seyfert 2 galaxies shows heavy photoelectric absorption in the hard X-ray band. The presence of UV emission combined with hard X-ray absorption argues strongly for a special geometry which must have the general properties of the Antonucci and Miller unified model. The observations of this sample are consistent with the picture in which the hard X-ray photons are viewed directly through the obscuring matter (molecular torus?) and the optical, UV, and soft X-ray continuum are seen in scattered light. The large range in X-ray column densities implies that there must be a large variation in intrinsic thicknesses of molecular tori, an assumption not found in the simplest of unified models. Furthermore, constraints based on the cosmic X-ray background suggest that some of the underlying assumptions of the unified model are wrong.

Mulchaey, John S.↗

Abundance inhomogeneities and atmospheric structure in CN-bimodal globular cluster giants

It has been suggested by several authors that the sodium and aluminum abundance variations correlating with CN-band strength, frequently observed in CN-bimodal globular cluster giants, could be spurious manifestations of different temperature structures in the 'CN-strong' and 'CN-weak' stars, caused by different molecular line blanketing related to the C, N, and O trio. For stellar parameters generally appropriate to giants in the intermediate metallicity CN-bimodal cluster M4, we demonstrate through new model atmosphere calculations, employing opacity sampling and spherical geometry, that the observed abundance anomalies cannot be the result of atmospheric temperature structure. Our results using spherical geometry are compared to identical calculations performed with plane-parallel geometry: the effects of atmospheric extension on derived abundances for all lines considered amount to less than 0.1 dex.

Drake, Jeremy J.↗

Exploring Li-Air Batteries for High Specific Energy and High Power Applications: A Simulation Study

Commercialization of lithium-air batteries face many challenges, such as electrolyte decomposition, short cycle life, low energy efficiency, low power density, etc. However, commercialization of Li-air batteries for mass sensitive applications such as electric vehicles, portable power source, and drones is more challenging due to additional constraints of safety, electrolyte evaporation, high specific energy requirements, and reliable discharge times. In this presentation, we will present our finite element simulation results comparing Li-O2 and Li-air batteries using power density, energy density, specific power, and discharge times as metrics to evaluate different electrolytes and electrode geometry to reduce total mass and maximize discharge current. We use a finite element model and a discharge product model developed in which is based on porous electrode and concentrated electrolyte theories and the discharge product is modeled using quantum tunneling; for reaction kinetics and oxygen diffusion, an improved model was used. The electrolyte properties such as ion conductivity and ion diffusion were obtained from Molecular Dynamics (MD) simulations while the other parameters for the finite element model were calibrated to match experiments at high discharge current densities (>1.5 mA/cm2). The mass densities of different electrolytes were computed using MD simulations as well. For this presentation, we examine the practical electrochemical mass of a system at different current ratings, the sensitivity of mass to the use of ambient air as compared to pure oxygen as well as the electrolyte, which affects maximum current density and the total mass associated with the electrolyte (which includes the mass of additional components), and, the optimization of battery geometry for total discharge time, average discharge voltage, maximum discharge current, and minimum electrochemical mass.

Mehta, M.↗

Polyimides: Tribological properties and their use as lubricants

Friction, wear, and wear mechanisms of several different polyimide films, solid bodies, composites, and bonded solid lubricant films are compared and discussed. In addition, the effect of such parameters as temperatures, type of atmosphere, contact stress, and specimen configuration are investigated. A friction and wear transition occurs in some polyimides at elevated temperatures and this transition is related to molecular relaxations that occur in polyimides. Friction and wear data from an accelerated test (pin-on-disk) are compared to similar data from an end use test device (plain spherical bearing), and to other polymers investigated in a similar geometry.

Fusaro, R. L.↗

Polyimides - Tribological properties and their use as lubricants

Friction, wear, and wear mechanisms of several different polyimide films, solid bodies, composites, and bonded solid lubricant films are compared and discussed. In addition, the effect of such parameters as temperatures, type of atmosphere, contact stress, and specimen configuration are investigated. A friction and wear transition occurs in some polyimides at elevated temperatures and this transition is related to molecular relaxations that occur in polyimides. Friction and wear data from an accelerated test (pin-on-disk) are compared to similar data from an end use test device (plain spherical bearing), and to other polymers investigated in a similar geometry.

Fusaro, R. L.↗