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At least 559 records · Page 31

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NASA NTRS1987

The evolution of topography on a comet

The evolution of cometary surface topography is presently modeled in terms of a focusing of thermal energy due to topographical concavity. The model encompasses incident sunlight, shadowing, molecular sublimation, and mutual radiative heating by the walls of a circle-segment cross section trench, which has a 'lensing' effect. After a large number of perihelion passages, the net effect of trench bottom sublimation losses will be the accentuation of topographical concavities. The comet surface sublimation, comet-splitting, and comet surface jet-formation consequences of this model are discussed.

Colwell, Joshua E.↗

NASA NTRS1991

Interaction of monovalent ions with the water liquid-vapor interface - A molecular dynamics study

Results of molecular dynamics calculations are presented for a series of ions at infinite dilution near the water liquid-vapor interface. The free energies of ion transfer from the bulk to the interface are discussed, as are the accompanying changes of water structure at the surface and ion mobilities as a function of their proximity to the interface. It is shown that simple dielectric models do not provide an accurate description of ions at the water surface. The results of the study should be useful in the development of better models incorporating the shape and molecular structure of the interface.

Wilson, Michael A.↗

NASA NTRS2010

Multiscale Modeling of Thermal Conductivity of Polymer/Carbon Nanocomposites

Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between nanoparticles and amorphous and crystalline polymer matrices. Bulk thermal conductivities of the nanocomposites were then estimated using an established effective medium approach. To study functionalization, oligomeric ethylene-vinyl alcohol copolymers were chemically bonded to a single wall carbon nanotube. The results, in a poly(ethylene-vinyl acetate) matrix, are similar to those obtained previously for grafted linear hydrocarbon chains. To study the effect of noncovalent functionalization, two types of polyethylene matrices. -- aligned (extended-chain crystalline) vs. amorphous (random coils) were modeled. Both matrices produced the same interfacial thermal resistance values. Finally, functionalization of edges and faces of plate-like graphite nanoparticles was found to be only modestly effective in reducing the interfacial thermal resistance and improving the composite thermal conductivity

Clancy, Thomas C.↗

NASA NTRS2008

Molecular Dynamics Simulations of Adhesion at Epoxy Interfaces

The effect of moisture on adhesives used in aerospace applications can be modeled with chemically specific techniques such as molecular dynamics simulation. In the present study, the surface energy and work of adhesion are calculated for epoxy surfaces and interfaces, respectively, by using molecular dynamics simulation. Modifications are made to current theory to calculate the work of adhesion at the epoxy-epoxy interface with and without water. Quantitative agreement with experimental values is obtained for the surface energy and work of adhesion at the interface without water. The work of adhesion agrees qualitatively with the experimental values for the interface with water: the magnitude is reduced 15% with respect to the value for the interface without water. A variation of 26% in the magnitude is observed depending on the water configuration at a concentration of 1.6 wt%. The methods and modifications to the method that are employed to obtain these values are expected to be applicable for other epoxy adhesives to determine the effects of moisture uptake on their work of adhesion.

Frankland, Sarah-Jane V.↗

NASA NTRS2015

Characterizing Transiting Planets with JWST Spectra: Simulations and Retrievals

There are now well over a thousand confirmed exoplanets, ranging from hot to cold and large to small worlds. JWST spectra will provide much more detailed information on the molecular constituents, chemical compositions, and thermal properties of the atmospheres of transiting planets than is now known. We explore this by modeling clear, cloudy,and high mean molecular weight atmospheres of typical hot Jupiter, warm Neptune, warm sub-Neptune, and cool super-Earth planets and then simulating their JWST transmission and emission spectra. These simulations were performed for several JWST instrument modes over 1 - 11 microns and incorporate realistic signal and noise components. We then performed state-of the art retrievals to determine how well temperatures and abundances (CO, CO2, H2O, NH3) will be constrained and over what pressures for these different planet types. Using these results, we appraise what instrument modes will be most useful for determining what properties of the different planets, and we assess how well we can constrain their compositions, CO ratios, and temperature profiles.

extrasolar planets↗

NASA NTRS2015

Characterizing Transiting Planets with JWST Spectra: Simulations and Retrievals

James Webb Space Telescope↗

NASA NTRS1983

A global model of the neutral thermosphere in magnetic coordinates based on AE-C data

Molecular nitrogen, atomic oxygen, and helium densities obtained from the AE-C satellite are analyzed in magnetic latitude and magnetic local time coordinates and compared to OGO 6 data for various seasons and magnetic activity levels. A depletion region for atomic oxygen and helium with respect to molecular nitrogen at high magnetic latitudes in the postmidnight magnetic local time sector persists under both high and low solar activity conditions. A global model in magnetic coordinates, patterned after the mass spectrometer and incoherent scatter (MSIS) model, is developed for molecular nitrogen, atomic oxygen, and helium. It is shown to represent the data well, without any residual UT dependence, and with an accuracy comparable to that provided by the more complex MSIS model with longitude terms The advantage of using magnetic coordinates is that they are more directly related to the major energy inputs and momentum sources in the polar regions than are geographic coordinates and are more convenient to use in studies of high latitude energy deposition processes. This is important for comparison with theoretical models where the number of coordinates is limited.

Stehle, C. G.↗

NASA NTRS2008

Simplified Modeling of Oxidation of Hydrocarbons

A method of simplified computational modeling of oxidation of hydrocarbons is undergoing development. This is one of several developments needed to enable accurate computational simulation of turbulent, chemically reacting flows. At present, accurate computational simulation of such flows is difficult or impossible in most cases because (1) the numbers of grid points needed for adequate spatial resolution of turbulent flows in realistically complex geometries are beyond the capabilities of typical supercomputers now in use and (2) the combustion of typical hydrocarbons proceeds through decomposition into hundreds of molecular species interacting through thousands of reactions. Hence, the combination of detailed reaction- rate models with the fundamental flow equations yields flow models that are computationally prohibitive. Hence, further, a reduction of at least an order of magnitude in the dimension of reaction kinetics is one of the prerequisites for feasibility of computational simulation of turbulent, chemically reacting flows. In the present method of simplified modeling, all molecular species involved in the oxidation of hydrocarbons are classified as either light or heavy; heavy molecules are those having 3 or more carbon atoms. The light molecules are not subject to meaningful decomposition, and the heavy molecules are considered to decompose into only 13 specified constituent radicals, a few of which are listed in the table. One constructs a reduced-order model, suitable for use in estimating the release of heat and the evolution of temperature in combustion, from a base comprising the 13 constituent radicals plus a total of 26 other species that include the light molecules and related light free radicals. Then rather than following all possible species through their reaction coordinates, one follows only the reduced set of reaction coordinates of the base. The behavior of the base was examined in test computational simulations of the combustion of heptane in a stirred reactor at various initial pressures ranging from 0.1 to 6 MPa. Most of the simulations were performed for stoichiometric mixtures; some were performed for fuel/oxygen mole ratios of 1/2 and 2.

Bellan, Josette↗

NASA NTRS1992

On the molecular complexity of the hot cores in Orion A - Grain surface chemistry as 'The last refuge of the scoundrel'

We have modeled the gas phase chemistry of warm molecular material around protostars that is seeded with evaporating grain mantles. We show that the release of simple molecules into the gas drives ion-molecule and neutral chemistries which can account for many of the complex O-bearing and N-bearing molecules observed in hot cores. Initial grain mantle components and secondary product molecules are identified, and the observational consequences are discussed.

Charnley, S. B.↗

NASA NTRS1989

The behavior of the electron density and temperatue at Millstone Hill during the equinox transition study September 1984

The ionospheric electron density and temperature variations is simulated during the equinox transition study in September 1984 and the results are compared with measurements made at Millstone Hill. The agreement between the modeled and measured electron density and temperature for the quiet day (18 September) is very good but there are large differences on the day of the storm (19 September). On the storm day, the measured electron density decreases by a factor of 1.7 over the previous day, while the model density actually increases slightly. The model failure is attributed to an inadequate increase in the ratio of atomic oxygen to molecular neutral densities in the MSIS neutral atmosphere model, for this particular storm. A factor of 3 to 5 increase in the molecular to atomic oxygen density ratio at 300 km is needed to explain the observed decrease in electron density. The effect of vibrationally excited N sub 2 on the electron density were studied and found to be small.

Richards, P. G.↗

NASA NTRS1989

The behavior of the electron density and temperature at Millstone Hill during the equinox transition study September 1984

Richards, P. G.↗

NASA NTRS1997

Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

Jaffe, Richard↗

NASA NTRS2017

Revised Models of Interstellar Nitrogen Isotopic Fractionation

Nitrogen-bearing molecules in cold molecular clouds exhibit a range of isotopic fractionation ratios and these molecules may be the precursors of 15N enrichments found in comets and meteorites. Chemical model calculations indicate that atom-molecular ion and ion-molecule reactions could account for most of the fractionation patterns observed. However, recent quantum-chemical computations demonstrate that several of the key processes are unlikely to occur in dense clouds. Related model calculations of dense cloud chemistry show that the revised 15N enrichments fail to match observed values. We have investigated the effects of these reaction rate modfications on the chemical model of Wirstrom et al. (2012) for which there are significant physical and chemical differences with respect to other models. We have included 15N fractionation of CN in neutral-neutral reactions and also updated rate coefficients for key reactions in the nitrogen chemistry. We find that the revised fractionation rates have the effect of suppressing 15N enrichment in ammonia at all times, while the depletion is even more pronounced, reaching 14N/15N ratios of > 2000. Taking the updated nitrogen chemistry into account, no significant enrichment occurs in HCN or HNC, contrary to observational evidence in dark clouds and comets, although the 14N/15N ratio can still be below 100 in CN itself. However, such low CN abundances are predicted that the updated model falls short of explaining the bulk 15N enhancements observed in primitive materials. It is clear that alternative fractionating reactions are necessary to reproduce observations, so further laboratory and theoretical studies are urgently needed.

astrochemistry – molecular processes – comets: gen↗

NASA NTRS1987

Bipolar flows, molecular gas disks, and the collapse and accretion of rotating interstellar clouds

Rigorous numerical models of the collapse and accretion of rotating, axisymmetric, isothermal interstellar clouds are studied. The results show that molecular gas disks and evacuated bipolar cavities both appear to be natural consequences of the collapse of rotating interstellar clouds. Dynamically significant magnetic fields may not be necessary for explaining either phenomenon. The models strongly support theoretical models of the type where an isotropic wind from a pre-main sequence star is extrinsically collimated by a rotationally derived molecular gas cloud. The models imply that collimation should be strongest on small scales where rotational effects are most important, i.e., in the dense region of the molecular gas disk.

Boss, Alan P.↗

NASA NTRS2010

HST/WFC3 Observations of Giant Hot Exoplanets

Low resolution thermal emission spectra of roger two dozen extrasolar planets have been measured using Spitzer, and HST observations of a few key exoplanets have defined molecular abundances via transmission spectroscopy. However, current models for the atmospheric structure of these worlds exhibit degeneracies wherein different combinations of temperature and molecular abundance profiles can fit the same Spitzer data. The advent of the IR capability on HST/WFC3 allows us to address this problem. We are currently obtaining transmission spectroscopy of the 1.4-micron water band in a sample of 13 planets, using the G141 grism on WFC3, Among the abundant molecules, only water absorbs at this wavelength, and our measurement of water abundance will enable us to break the degeneracies in the Spitzer results with minimal model assumptions. We will also use the G141 grism to observe secondary eclipses for 7 very hot giant exoplanets at 1.5-microns, including several bright systems in the Kepler and CoRoT fields. The strong temperature sensitivity of the thermal continuum at 1.5-microns provides high leverage on atmospheric temperature for these worlds, again helping to break degeneracies in interpreting the Spitzer data. We here describe preliminary results for several exoplanets observed in this program,

Deming, D.↗

NASA NTRS1981

Ultraviolet absorption studies of H2O and other species in comet comae with satellite telescope-spectrometers

It is noted that ultraviolet absorption by H2O and other species in the comae of comets could be detected by studying, with satellite telescope-spectrometers, the occultation of hot stars by comets. Observations of this type could produce the first detection of H2O, the fundamental parent molecule in comet comae, and give measures of molecular level populations. The capabilities of the High Resolution Spectrograph on Space Telescope, the first instrument suitable for such observations, are discussed. A Haser model is used to estimate the molecular column densities and to predict equivalent widths for lines of H2O, OH, CO, C, and O as functions of time and angular distance from a comet with a high H2O production rate. The minimum detectable equivalent widths are determined, thereby giving the maximum angular separation from such a comet at which H2O, OH, and CO could be studied. Estimated equivalent widths for CO, OH, and the resonance lines of C and O suggest that these species may also be detected.

Smith, P. L.↗

NASA NTRS1990

An infrared sky model based on the IRAS point source data

A detailed model for the infrared point source sky is presented that comprises geometrically and physically realistic representations of the galactic disk, bulge, spheroid, spiral arms, molecular ring, and absolute magnitudes. The model was guided by a parallel Monte Carlo simulation of the Galaxy. The content of the galactic source table constitutes an excellent match to the 12 micrometer luminosity function in the simulation, as well as the luminosity functions at V and K. Models are given for predicting the density of asteroids to be observed, and the diffuse background radiance of the Zodiacal cloud. The model can be used to predict the character of the point source sky expected for observations from future infrared space experiments.

Cohen, Martin↗

NASA NTRS2011

HST/WFC3 Observations of Giant Hot Exoplanets

Low resolution thermal emission spectra of several dozen extrasolar planets have been measured using Spitzer, and HST observations of a few key exoplanets have reported molecular abundances via transmission spectroscopy. However, current models for the atmospheric structure of these worlds exhibit degeneracies wherein different combinations of temperature and molecular abundance profiles can fit the same Spitzer data. The advent of the IR capability on HST/WFC3 allows us to address this problem. We are currently obtaining transmission spectroscopy of the 1.4-micron water band in a sample of 13 planets, using the G141 grism on WFC3. This is the largest pure-exoplanet program ever executed on HST (115 orbits). Among the abundant molecules, only water absorbs significantly at 1.4-microns, and our measurement of water abundance will enable us to break the degeneracies in the Spitzer results with minimal model assumptions. We are also using the G141 grism to observe secondary eclipses for 7 very hot giant exoplanets at 1.S-microns, including several bright systems in the Kepler and CoRoT fields. The strong temperature sensitivity of the thermal continuum at 1.S-microns provides high leverage on atmospheric temperature for these worlds, again helping to break degeneracies in interpreting the Spitzer data. We here describe preliminary results for several exoplanets observed in this program.

Deming, D.↗