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NASA NTRS2001

Calculating Free Energies Using Average Force

A new, general formula that connects the derivatives of the free energy along the selected, generalized coordinates of the system with the instantaneous force acting on these coordinates is derived. The instantaneous force is defined as the force acting on the coordinate of interest so that when it is subtracted from the equations of motion the acceleration along this coordinate is zero. The formula applies to simulations in which the selected coordinates are either unconstrained or constrained to fixed values. It is shown that in the latter case the formula reduces to the expression previously derived by den Otter and Briels. If simulations are carried out without constraining the coordinates of interest, the formula leads to a new method for calculating the free energy changes along these coordinates. This method is tested in two examples - rotation around the C-C bond of 1,2-dichloroethane immersed in water and transfer of fluoromethane across the water-hexane interface. The calculated free energies are compared with those obtained by two commonly used methods. One of them relies on determining the probability density function of finding the system at different values of the selected coordinate and the other requires calculating the average force at discrete locations along this coordinate in a series of constrained simulations. The free energies calculated by these three methods are in excellent agreement. The relative advantages of each method are discussed.

Darve, Eric↗

NASA NTRS1975

A model of coronal holes

It has been noted that coronal holes appear to be associated with regions of diverging magnetic field in the corona. We set out to test the hypothesis that coronal holes may be caused by an increased flow of energy into the solar wind resulting directly from this diverging magnetic field pattern. Simple models were devised to approximate the energy flow down into the transition region and up into the solar wind as a function of the temperature, density, and rate of field line divergence in the corona. By assuming the rate of mechanical energy influx into the corona to be constant, it was then possible to solve numerically for the coronal temperature and density as a function of the rate of field line divergence. The results of these calculations demonstrate that a diverging field pattern can, indeed, bring about reductions in the temperature and density at the base of the corona comparable to those observed in coronal holes.

Adams, W. M.↗

NASA NTRS2002

Emission Line Galaxies in the STIS Parallel Survey II: Star Formation Density

We present the luminosity function of [OII]-emitting galaxies at a median redshift of z = 0.9, as measured in the deep spectroscopic data in the STIS Parallel Survey (SPS). The luminosity function shows strong evolution from the local value, as expected. By using random lines of sight, the SPS measurement complements previous deep single field studies. We calculate the density of inferred star formation at this redshift by converting from [OII] to H(alpha) line flux as a function of absolute magnitude and find rho = 0.052 +/- 0.017 Solar mass/yr Mpc(sup -3) at a median redshift z approx. 0.9 within the range 0.46 less than z less than 1.415 (H(sub 0) = 50 km/s Mpc(sup -l), Omega(sub M) = 1.0, Omega(sub lambda) = 0.0). This density is consistent with a (1 + z)(sup )4 evolution in global star formation since z approx. 1. To reconcile the density with similar measurements made by surveys targeting H(alpha) may require substantial extinction correction.

Teplitz, Harry I.↗

NASA NTRS1975

An upper limit on interstellar C IV in the spectrum of gamma-2 Velorum

An upper limit on the column density of C IV along the line of sight to gamma-2 Vel is derived from upper limits placed on the equivalent widths of the interstellar C IV doublet with rest wavelengths at 1548.20 A and 1550.77 A. A lower limit of 250,000 K is calculated for the electron temperature of O VI emitting regions by combining the C IV results with a measurement of the column density of interstellar O VI for the same star and using calculations for the relative ionization of some abundant elements as a function of electron temperature in a low-density plasma. Since gamma-2 Vel is in the central part of the Gum Nebula, the high temperature suggested by these results is shown to support the idea that a high-temperature phase of the interstellar medium, possibly maintained by supernova explosions, may exist.-

Lengyel-Frey, D.↗

NASA NTRS1994

Investigations of the dynamical evolution of protoplanetary nebulae

The spectral energy distributions (SED's) of all the known Class I (protostellar) sources in the Taurus molecular cloud were modelled. The Tereby, Shu, & Cassen (1984, TSC) density distribution for a rotating, infalling envelope was adopted. The radiative equilibrium temperature distribution from the spherical average of the TSC density distribution was calculated. The resulting spherically-symmetric temperature distribution then provides the source function to obtain the emergent spectrum at a given inclination angle i from the formal solution of the transfer equation, using the exact density (opacity) distribution. Results showed that the SED's of the protostar candidates in Taurus can be reproduced with TSC models having infall rates close to the values predicted by the theory of isothermal cloud collapse. Flat Spectrum T Tauri Stars were studied. The mid- to far-infrared fluxes of 'flat spectrum' T Tauri stars can be explained by radiative equilibrium emission from infalling dusty envelopes. This explanation indicated that models employing 'active' disks, in which the temperature distribution is a parameterized power law, should be invoked with caution. Infall also naturally explains the scattered light nebulae detected around many flat-spectrum sources. Results showed that the SED's of the protostar candidates in Taurus can be reproduced with TSC models having infall rates close to the values predicted by the theory of isothermal cloud collapse. Flattened infalling envelope models are also being studied.

Hartmann, Lee W.↗

NASA NTRS1978

The velocity distribution of interstellar gas observed in strong UV absorption lines

Observations of three strong interstellar UV absorption lines of N I (1199 A), N II (1083 A), and Si III (1206 A) in 47 stars of widely varying distance and a variety of spectral types are analyzed to obtain a velocity distribution function for the interstellar gas. A technique based on the maximum and minimum velocities observed along a line of sight is adopted because of heavy line blending, and results are discussed for both power-law and exponential distribution functions. The expected distribution of radiative-phase supernova remnants (SNRs) in the interstellar medium is calculated as a function of SNR birthrate and of the interstellar density in which they evolve. The results are combined with observed distance estimates, and it is shown that an interstellar density in excess of 0.1 per cu cm would be required to keep the SNRs sufficiently confined so that their cross sections are consistent with the observed number of components. The alternative possibility is considered that SNRs do not enter the radiative phase before escaping from the Galaxy or colliding with neighboring remnants.

Cowie, L. L.↗

NASA NTRS1992

Cyclotron resonant scattering in gamma-ray bursts - Further analysis of GB880205

We have extended our previous work by exploring several plane-parallel slab geometries to model the formation of cyclotron line features. We calculated the Compton temperature T(C) as a function of column density Ne for each of the new geometries. We then fit the resulting spectra to GB880205 exactly as described in Wang et al. (1989). The results show that the addition of column depth below the photon source plane leads to a modest improvement in chi-squared which, although not statistically significant, is pleasing because these geometries are more physically realistic.

Freeman, P. E.↗

NASA NTRS1994

Theoretical calculations of ion acceleration in the vicinity of comet Giacobini-Zinner

Ionization of cometary neutral molecules produces ions which are picked up by the solar wind. The cometary ion pickup process for comet Giacobini-Zinner is studied in two ways: (1) with a test particle method in which trajectories are numerically calculated for several thousand ions whose initial locations were chosen randomly with probability proportional to the neutral density and (2) with a quasi-linear diffusion model. The cometary ion distribution function was calculated with the test particle model at several locations upstream of the bow shock and for several types of magnetic fluctuations (or waves). These waves were allowed to propagate in both directions along the magnetic field at the Alfven speed. Both pitch angle scattering and energy diffusion are evident in the derived ion distributions. The monochromatic waves result in less ion acceleration than turbulent fluctuations with about the same amplitude. The calculated ion distribution functions are in reasonable agreement with the distributions measured in the vicinity of comet Giacobini-Zinner in 1985 by particle detectors on the ICE spacecraft when the ratio of power in sunward propagating Alfven waves to the power in antisunward propagating waves is assumed to lie between about 20% and 50%. However, the quasi-linear diffusion model results agree best with the measured distribution functions when the power ratio is only about 3 percent.

Mckenzie, M. L.↗

NASA NTRS1997

Collisionless Plasma Modeling in an Arbitrary Potential Energy Distribution

A new technique for calculating a collisionless plasma along a field line is presented. The primary feature of the new model is that it can handle an arbitrary (including nonmonotonic) potential energy distribution. This was one of the limiting constraints on the existing models in this class, and these constraints are generalized for an arbitrary potential energy composition. The formulation for relating current density to the field-aligned potential as well as formulas for density, temperature and energy flux calculations are presented for several distribution functions, ranging from a bi-Lorentzian with a loss cone to an isotropic Maxwellian. A comparison of these results with previous models shows that the formulation reduces.to the earlier models under similar assumptions.

Liemohn, M. W.↗

NASA NTRS2002

Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

A combination of large scale classical force-field (UFF), density functional theory (DFT), and tight-binding Green's function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending, and atomic force microscope (AFM)-tip deformation. We found that in agreement with experiment a significant change in electronic conductance can be induced by AFM-tip deformation of metallic zigzag tubes and by twist deformation of armchair tubes. The effect is explained in terms of bandstructure change under deformation.

Svizhenko, Alexei↗

NASA NTRS1998

Modeling of Branched (L, T and Y) Carbon Nanotubes

Models for connecting two or three carbon nanotubes (CNT) using topological defects (i.e., pentagons and heptagons) are presented for the characterization of experimentally observed L, T and Y CNT junctions. The effects of the separation and orientation of the topological defects on the structures and energetics of these junctions are investigated using the nonlocal density function theory (DFT) and semi-empirical molecular orbital (AM1) calculations, and the Brenner empirical potential molecular mechanics simulations. The potential applications of L, Y and T CNT junctions in nanoelectronic devices are also discussed.

Han, Jie↗

NASA NTRS2003

Interfacial Reaction Studies Using ONIOM

In this report, we focus on the calculations of the energetics and chemical kinetics of heterogeneous reactions for Organometallic vapor phase epitaxy (OMVPE). The work described in this report builds upon our own previous thermochemical and chemical kinetics studies. The first of these articles refers to the prediction of thermochemical properties, and the latter one deals with the prediction of rate constants for gaseous homolytic dissociation reactions. The calculations of this investigation are at the microscopic level. The systems chosen consisted of a gallium nitride (GaN) substrate, and molecular nitrogen (N2) and ammonia (NH3) as adsorbants. The energetics for the adsorption and the adsorbant dissociation processes were estimated, and reaction rate constants for the dissociation reactions of free and adsorbed molecules were predicted. The energetics for substrate decomposition was also computed. The ONIOM method, implemented in the Gaussian98 program, was used to perform the calculations. This approach has been selected since it allows dividing the system into two layers that can be treated at different levels of accuracy. The atoms of the substrate were modeled using molecular mechanics6 with universal force fields, whereas the adsorbed molecules were approximated using quantum mechanics, based on density functional theory methods with B3LYP functionals and 6-311G(d,p) basis sets. Calculations for the substrate were performed in slabs of several unit cells in each direction. The N2 and NH3 adsorbates were attached to a central location at the Ga-lined surface.

Cardelino, Beatriz H.↗

NASA NTRS2008

Implications for High Energy Blazar Spectra from Intergalactic Absorption Calculations

Given a knowledge of the density spectra intergalactic low energy photons as a function of redshift, one can derive the intrinsic gamma-ray spectra and luminosities of blazars over a range of redshifts and look for possible trends in blazar evolution. Stecker, Baring & Summerlin have found some evidence hinting that TeV blazars with harder spectra have higher intrinsic TeV gamma-ray luminosities and indicating that there may be a correlation of spectral hardness and luminosity with redshift. Further work along these lines, treating recent observations of the blazers lES02291+200 and 3C279 in the TeV and sub-TeV energy ranges, has recently been explored by Stecker & Scully. GLAST will observe and investigate many blazars in the GeV energy range and will be sensitive to blazers at higher redshifts. I examine the implications high redshift gamma-ray absorption for both theoretical and observational blazer studies.

Stecker, F↗

NASA NTRS1995

Coupled Ablation, Heat Conduction, Pyrolysis, Shape Change and Spallation of the Galileo Probe

The Galileo probe enters the atmosphere of Jupiter in December 1995. This paper presents numerical methodology and detailed results of our final pre-impact calculations for the heat shield response. The calculations are performed using a highly modified version of a viscous shock layer code with massive radiation coupled with a surface thermochemical ablation and spallation model and with the transient in-depth thermal response of the charring and ablating heat shield. The flowfield is quasi-steady along the trajectory, but the heat shield thermal response is dynamic. Each surface node of the VSL grid is coupled with a one-dimensional thermal response calculation. The thermal solver includes heat conduction, pyrolysis, and grid movement owing to surface recession. Initial conditions for the heat shield temperature and density were obtained from the high altitude rarefied-flow calculations of Haas and Milos. Galileo probe surface temperature, shape, mass flux, and element flux are all determined as functions of time along the trajectory with spallation varied parametrically. The calculations also estimate the in-depth density and temperature profiles for the heat shield. All this information is required to determine the time-dependent vehicle mass and drag coefficient which are necessary inputs for the atmospheric reconstruction experiment on board the probe.

Milos, Frank S.↗

NASA NTRS1972

Inhomogeneous structure of the solar chromosphere from Lyman-continuum data.

A new model of the chromosphere is described that is based on Lyman-continuum observations by Harvard spectrometers aboard the satellites OSO 4 and OSO 6. The temperature, gas pressure, electron pressure, particle densities, and hydrogen ground-state departure coefficient are calculated as a function of height in the chromosphere. The model reproduces the observed quiet-region intensities in the Lyman continuum. The inhomogeneous structures, believed to be spicules, are inferred to be optically thick in the Lyman continuum and to have a source function below that of the mean chromosphere.

Vernazza, J. E.↗

NASA NTRS1972

The heating of interstellar clouds by vibrationally excited molecular hydrogen

The possibility that vibrationally excited H2 may be collisionally de-excited, so providing a heating mechanism for interstellar clouds which operates by coupling the stellar radiation to the gas, is discussed. The majority of excitations in the Lyman and Werner bands of H2 return the molecules to the ground electronic state in a vibrationally excited level, the most favored level being 7. The heating rate obtained in this way is compared with other mechanisms which have been postulated, and the results of calculations of temperature as a function of depth into clouds of different densities are presented. It appears that this mechanism is a significant one, which should be taken into account in detailed models of dense clouds.

Stecher, T. P.↗

NASA NTRS1973

The heating of interstellar clouds by vibrationally excited molecular hydrogen.

We discuss the possibility that vibrationally excited H2 may be collisionally de-excited, so providing a heating mechanism for interstellar clouds which operates by coupling the stellar radiation to the gas. The majority of excitations in the Lyman and Werner bands of H2 return the molecules to the ground electronic state in a vibrationally excited level, the most favoured being v'' = 7. We compare the hearing rate obtained in this way with other mechanisms which have been postulated, and present the results of calculations of temperature as a function of depth into clouds of different densities.

Stecher, T. P.↗

NASA NTRS1974

Interstellar carbon I lines in zeta Ophiuchi

With two f-values of C I lines obtained from the spectra of zeta Pup and gamma(2) Vel, it is shown that the interstellar C I spectrum in zeta Oph obeys an optical-depth relation similar to that for Na I, and the relative strengths of 19 multiplets are determined from this relation. The dominant processes which excite neutral carbon are used to calculate populations of the fine-structure levels as functions of the density of H nuclei and the temperature, and evidence is found that the C I lines are formed in the dense cloud in front of zeta Oph at a heliocentric velocity of -14.4 km/s. It is noted that the observed column-density ratios of the neutral carbon fine-structure levels lead to a total H nuclei density of about 220 to 660 per cu cm, while the electron density and observed C(+) abundance indicate a value of 10,000 per cu cm, with a 0.05 pc thick gas layer.

De Boer, K. S.↗